Results of TLE and TGF Observation in RELEC Experiment onboard "Vernov" Mission

NASA Astrophysics Data System (ADS)

Klimov, Pavel; Garipov, Gali; Klimov, Stanislav; Rothkaehl, Hanna; Khrenov, Boris; Pozanenko, Alexei; Morozenko, Violetta; Iyudin, Anatoly; Bogomolov, Vitalij V.; Svertilov, Sergey; Panasyuk, Mikhail; Saleev, Kirill; Kaznacheeva, Margarita; Maximov, Ivan

2016-07-01

"Vernov" satellite with RELEC experiment onboard was launched on 2014 July, 8 into a polar solar-synchronous orbit. The payload includes DUV ultraviolet and red photometer and DRGE gamma-ray spectrometer providing measurements in 10-3000 keV energy range with four detectors. Both instruments directed to the atmosphere. Total area of DRGE detectors is ˜500 cm ^{2}. The data were recorded both in monitoring and gamma by gamma modes with timing accuracy ˜15 μs. Several TGF candidates with 10-40 gammas in a burst with duration <1 ms were detected. Analysis of data from other instruments on-board "Vernov" satellite shows the absence of significant electromagnetic pulses around correspondent time moments. Comparison with a world wide lightning location network (WWLLN) data base also indicates that there were no thunderstorms connected with most of detected TGF candidates. Possible connection of TGF candidates with electron precipitations is discussed. Observations of transient luminous events (TLEs) were made in UV (240-400 nm) and IR (>610 nm) wavelength bands. More than 8 thousands of flashes with duration between 1 and 128 ms were detected from the atmosphere. Time profiles of detected flashes are very diverse. There are single peak events with significant UV and IR signal, multi-peak structures visible in the both UV and IR channels and very complicated events mixed from UV and IR signals and UV flashes which can continue even during the whole waveform. In addition, there are flashes of various temporal duration and structure measured only in UV wavelength range. Number of UV photons released in the atmosphere varies in a wide range from 10 ^{20} to 10 ^{26}. Apart from the events detected in the thunderstorm regions over the continents, many flashes were observed outside of thunderstorm areas, above the ocean and even at rather high latitudes. Such events are not associated with the thunderstorm and lightning activity measured by WWLLN. Various types of UV and IR flashes measurements and their interpretation, geographical, energy and spectral distribution are presented and discussed.

Synthesis, crystal structure, NLO and Hirshfeld surface analysis of 1,2,3-triazolyl chalcone single crystal

NASA Astrophysics Data System (ADS)

Shruthi, C.; Ravindrachary, V.; Guruswamy, B.; Lokanath, N. K.; Kumara, Karthik; Goveas, Janet

2018-05-01

Needle shaped brown coloured single crystal of the title compound was grown by slow evaporation technique using methanol as solvent. The grown crystal was characterized using FT-IR, Single crystal XRD, UV-visible and NLO studies. Crystal structure was confirmed by FT-IR study and the functional groups were identified. XRD study reveals that the crystal belongs to orthorhombic crystal system with pnaa space group and the corresponding cell parameters were calculated. UV-visible spectrum shows that the crystal is transparent in the entire visible region and absorption takes place in the UV-range. NLO efficiency of the crystal obtained 0.66 times that of urea was determined by SHG test. The intermolecular interaction and percentage contribution of each individual atom in the crystal lattice was quantized using Hirshfeld surface and 2D finger print analysis.

An improved synthesis, spectroscopic (FT-IR, NMR) study and DFT computational analysis (IR, NMR, UV-Vis, MEP diagrams, NBO, NLO, FMO) of the 1,5-methanoazocino[4,3-b]indole core structure

NASA Astrophysics Data System (ADS)

Uludağ, Nesimi; Serdaroğlu, Goncagül

2018-03-01

This study examines the synthesis of azocino[4,3-b]indole structure, which constitutes the tetracyclic framework of uleine, dasycarpidoneand tubifolidineas well as ABDE substructure of the strychnosalkaloid family. It has been synthesized by Fischer indolization of 2 and through the cylization of 4 by 2,3-dichlor-5-6-dicyanobenzoquinone (DDQ). 1H and 1C NMR chemical shifts have been predicted with GIAO approach and the calculated chemical shifts show very good agreement with observed shifts. FT-IR spectroscopy is important for the analysis of functional groups of synthesized compounds and we also supported FT-IR vibrational analysis with computational IR analysis. The vibrational spectral analysis was performed at B3LYP level of the theory in both the gas and the water phases and it was compared with the observed IR values for the important functional groups. The DFT calculations have been conducted to determine the most stable structure of the 1,2,3,4,5,6,7-Hexahydro-1,5-methanoazocino [4,3-b] indole (5). The Frontier Molecular Orbital Analysis, quantum chemical parameters, physicochemical properties have been predicted by using the same theory of level in both gas phase and the water phase, at 631 + g** and 6311++g** basis sets. TD- DFT calculations have been performed to predict the UV- Vis spectral analysis for this synthesized molecule. The Natural Bond Orbital (NBO) analysis have been performed at B3LYP level of theory to elucidate the intra-molecular interactions such as electron delocalization and conjugative interactions. NLO calculations were conducted to obtain the electric dipole moment and polarizability of the title compound.

Interstellar polycyclic aromatic hydrocarbons - The infrared emission bands, the excitation/emission mechanism, and the astrophysical implications

NASA Technical Reports Server (NTRS)

Allamandola, L. J.; Tielens, G. G. M.; Barker, J. R.

1989-01-01

A comprehensive study of the PAH hypothesis is presented, including the interstellar, IR spectral features which have been attributed to emission from highly vibrationally excited PAHs. Spectroscopic and IR emission features are discussed in detail. A method for calculating the IR fluorescence spectrum from a vibrationally excited molecule is described. Analysis of interstellar spectrum suggests that the PAHs which dominate the IR spectra contain between 20 and 40 C atoms. The results are compared with results from a thermal approximation. It is found that, for high levels of vibrational excitation and emission from low-frequency modes, the two methods produce similar results. Also, consideration is given to the relationship between PAH molecules and amorphous C particles, the most likely interstellar PAH molecular structures, the spectroscopic structure produced by PAHs and PAH-related materials in the UV portion of the interstellar extinction curve, and the influence of PAH charge on the UV, visible, and IR regions.

VizieR Online Data Catalog: NIR spectral analysis of star-forming galaxies (Genzel+, 2014)

NASA Astrophysics Data System (ADS)

Genzel, R.; Forster Schreiber, N. M.; Rosario, D.; Lang, P.; Lutz, D.; Wisnioski, E.; Wuyts, E.; Wuyts, S.; Bandara, K.; Bender, R.; Berta, S.; Kurk, J.; Mendel, J. T.; Tacconi, L. J.; Wilman, D.; Beifiori, A.; Brammer, G.; Burkert, A.; Buschkamp, P.; Chan, J.; Carollo, C. M.; Davies, R.; Eisenhauer, F.; Fabricius, M.; Fossati, M.; Kriek, M.; Kulkarni, S.; Lilly, S. J.; Mancini, C.; Momcheva, I.; Naab, T.; Nelson, E. J.; Renzini, A.; Saglia, R.; Sharples, R. M.; Sternberg, A.; Tacchella, S.; van Dokkum, P.

2017-02-01

For the analysis in this paper, we included a total of 110 SFGs at z~1-3 with near-IR integral field or slit spectroscopy covering the Hα+[NII] line emission from surveys carried out with SINFONI, KMOS, LUCI, and GNIRS. The targets for these surveys were originally drawn from rest-frame optical, UV, and near-IR selected samples in broadband imaging surveys with optical spectroscopic redshifts, and from stellar mass-selected samples with near-IR or optical spectroscopic redshifts. (2 data files).

Are High-redshift Galaxies Hot? Temperature of z > 5 Galaxies and Implications for Their Dust Properties

NASA Astrophysics Data System (ADS)

Faisst, Andreas L.; Capak, Peter L.; Yan, Lin; Pavesi, Riccardo; Riechers, Dominik A.; Barišić, Ivana; Cooke, Kevin C.; Kartaltepe, Jeyhan S.; Masters, Daniel C.

2017-09-01

Recent studies have found a significant evolution and scatter in the relationship between the UV spectral slope (β UV) and the infrared excess (IRX; L IR/L UV) at z > 4, suggesting different dust properties of these galaxies. The total far-infrared (FIR) luminosity is key for this analysis, but it is poorly constrained in normal (main-sequence) star-forming z > 5 galaxies, where often only one single FIR point is available. To better inform estimates of the FIR luminosity, we construct a sample of local galaxies and three low-redshift analogues of z > 5 systems. The trends in this sample suggest that normal high-redshift galaxies have a warmer infrared (IR) spectral energy distribution (SED) compared to average z < 4 galaxies that are used as priors in these studies. The blueshifted peak and mid-IR excess emission could be explained by a combination of a larger fraction of metal-poor interstellar medium being optically thin to ultraviolet (UV) light and a stronger UV radiation field due to high star formation densities. Assuming a maximally warm IR SED suggests a 0.6 dex increase in total FIR luminosities, which removes some tension between the dust attenuation models and observations of the IRX-β relation at z > 5. Despite this, some galaxies still fall below the minimum IRX-β relation derived with standard dust cloud models. We propose that radiation pressure in these highly star-forming galaxies causes a spatial offset between dust clouds and young star-forming regions within the lifetime of O/B stars. These offsets change the radiation balance and create viewing-angle effects that can change UV colors at fixed IRX. We provide a modified model that can explain the location of these galaxies on the IRX-β diagram.

Infrared measurements on ultraviolet photolysis products at cryogenic temperatures

NASA Astrophysics Data System (ADS)

Dong, Weibing; He, Ping; Wang, Jessie; Zhou, Zhaohui; Wang, Hongxin

2013-01-01

Combination of ultraviolet (UV) photolysis with infrared (IR) spectroscopy (or UV/IR for abbreviation) is a powerful tool to study various chemical photoreactions, while cryostat and sample-cell windows define the working ranges for both UV and IR beams. Although diamond window has a very wide transmission range from UV to IR, the extreme cost, the absorptions at 1800-2600 cm-1 and other problems prevent it from being the solution for all cases. In this paper, a gas-exchange cryostat was modified to realize a UV/mid-IR experiment at cryogenic temperatures. Several windows (including diamond) were discussed as options. A di-nitrogen iron complex trans-[Fe(DMeOPrPE)2(N2)H][BPh4] [DMeOPrPE = 1,2-bis(dimethoxypropylphosphino)ethane] was studied as a real photolysis example. Alternatively, a cold-finger cryostat was modified for UV/far-IR compatible experiments. Non-photolysis samples K5[Mo4O11(R,S-Hhomocit)2]Cl·5H2O (H4homocit = homocitric acid) and [(n-Bu)4N]2[Fe4S4(PPh)4] were studied at cryogenic temperatures. Sample cell windows can also be used as a natural way for choosing photolysis wavelength (in addition to the use of optical filters).

Optical properties of graphene, silicene, germanene, and stanene from IR to far UV - A first principles study

NASA Astrophysics Data System (ADS)

John, Rita; Merlin, Benita

2017-11-01

This study offers an analysis of optical properties of Graphene and its 2D analogues: Silicene, Germanene, and Stanene with the help of band structures based on Density Functional Theory. The complex dielectric function and complex refractive index are calculated in both parallel (||) and perpendicular (⊥) polarization directions of the electromagnetic field. From these calculated values, optical observables like absorption, reflection, optical conductivity, and electron loss function have been studied. The optical response of all materials is shifted from ultraviolet (UV) to infrared (IR) from graphene to stanene; Graphene is more into UV region and other materials in the IR and visible regions. The intensity of absorption is maximum for stanene. The real part of dielectric function reveals the existence of plasma frequency in the || polarization direction indicating the metal to dielectric transition except for graphene. Study on refractive index clearly displays the birefringence characteristics of all materials. Reflectivity is enhanced in the mid IR and visible regions when light is polarized in the || direction. The in-depth investigations arrive at fine results which would enable the prediction of their potential applications in the optical and optoelectronic industries.

The Effects of Space Weathering at UV Wavelengths: S-Class Asteroids

NASA Technical Reports Server (NTRS)

Hendrix, Amanda R.; Vilas, Faith

2006-01-01

We present evidence that space weathering manifests itself at near-UV wavelengths as a bluing of the spectrum, in contrast with the spectral reddening that has been seen at visible-near-IR wavelengths. Furthermore, the effects of space weathering at UV wavelengths tend to appear with less weathering than do the longer wavelength effects, suggesting that the UV wavelength range is a more sensitive indicator of weathering, and thus age. We report results from analysis of existing near-UV (approx.220-350 nm) measurements of S-type asteroids from the International Ultraviolet Explorer and the Hubble Space Telescope and comparisons with laboratory measurements of meteorites to support this hypothesis. Composite spectra of S asteroids are produced by combining UV spacecraft data with ground-based longer wavelength data. At visible-near-IR wavelengths, S-type asteroids are generally spectrally redder (and darker) than ordinary chondrite meteorites, whereas the opposite is generally true at near-UV wavelengths. Similarly, laboratory measurements of lunar samples show that lunar soils (presumably more weathered) are spectrally redder at longer wavelengths, and spectrally bluer at near-UV wavelengths, than less weathered crushed lunar rocks. The UV spectral bluing may be a result of the addition of nanophase iron to the regolith through the weathering process. The UV bluing is most prominent in the 300-400 nm range, where the strong UV absorption edge is degraded with weathering.

Determination of hydrocarbon abundances and the strength of eddy mixing in the stratosphere of Neptune: Analysis of UVS solar occultation lightcurves

NASA Technical Reports Server (NTRS)

Bishop, James

1995-01-01

Work on completing our analysis of the Voyager UVS solar occultation data acquired during Neptune encounter is essentially complete, as testified by the attached poster materials. The photochemical modeling addresses the recent revision in branching ratios for radical production in the photolysis of methane at H Lyman alpha implied by the lab measurements of Mordaunt et al. (1993). The software generated in this effort has been useful for checking the degree to which photochemical models addressing other datasets (mainly infrared) are consistent with the UVS data. This work complements the UVS modeling results in that the IR data refer to deeper pressure levels; as regards the modeling of UVS data, the most significant result is the convincing support for the presence of a stagnant lower stratosphere. Evidence for strong dynamical (mixing) transport of minor constituents at shallower pressures is provided by the UVS data analysis.

Evaluation of State-of-the-Art High Speed Deluge Systems Presently in Service at Various U.S. Army Ammunition Plants

DTIC Science & Technology

1993-09-01

designed to respond to. No data exists on spectral irradiances in the IR or UV spectral bands where the current detectors operate. A need exists to...appropriate fire/explosion detection spectral bands. Setting a pyrotechnic fire and testing the responses of commercial UV and IR detectors that are designed...PNZ B. DETECTOR BACKGROUND ............... 30 C. UV DETECTORS . . ............ . . . 32 D. IR DETECTORS . . . ......... . . ... 34 E. MACHINE VISION

Towards universal hybrid star formation rate estimators

NASA Astrophysics Data System (ADS)

Boquien, M.; Kennicutt, R.; Calzetti, D.; Dale, D.; Galametz, M.; Sauvage, M.; Croxall, K.; Draine, B.; Kirkpatrick, A.; Kumari, N.; Hunt, L.; De Looze, I.; Pellegrini, E.; Relaño, M.; Smith, J.-D.; Tabatabaei, F.

2016-06-01

Context. To compute the star formation rate (SFR) of galaxies from the rest-frame ultraviolet (UV), it is essential to take the obscuration by dust into account. To do so, one of the most popular methods consists in combining the UV with the emission from the dust itself in the infrared (IR). Yet, different studies have derived different estimators, showing that no such hybrid estimator is truly universal. Aims: In this paper we aim at understanding and quantifying what physical processes fundamentally drive the variations between different hybrid estimators. In so doing, we aim at deriving new universal UV+IR hybrid estimators to correct the UV for dust attenuation at local and global scales, taking the intrinsic physical properties of galaxies into account. Methods: We use the CIGALE code to model the spatially resolved far-UV to far-IR spectral energy distributions of eight nearby star-forming galaxies drawn from the KINGFISH sample. This allows us to determine their local physical properties, and in particular their UV attenuation, average SFR, average specific SFR (sSFR), and their stellar mass. We then examine how hybrid estimators depend on said properties. Results: We find that hybrid UV+IR estimators strongly depend on the stellar mass surface density (in particular at 70 μm and 100 μm) and on the sSFR (in particular at 24 μm and the total infrared). Consequently, the IR scaling coefficients for UV obscuration can vary by almost an order of magnitude: from 1.55 to 13.45 at 24 μm for instance. This result contrasts with other groups who found relatively constant coefficients with small deviations. We exploit these variations to construct a new class of adaptative hybrid estimators based on observed UV to near-IR colours and near-IR luminosity densities per unit area. We find that they can reliably be extended to entire galaxies. Conclusions: The new estimators provide better estimates of attenuation-corrected UV emission than classical hybrid estimators published in the literature. Taking naturally variable impact of dust heated by old stellar populations into account, they constitute an important step towards universal estimators.

Airborne pipeline leak detection: UV or IR?

NASA Astrophysics Data System (ADS)

Babin, François; Gravel, Jean-François; Allard, Martin

2016-05-01

This paper presents a study of different approaches to the measurement of the above ground vapor plume created by the spill caused by a small 0.1 l/min (or less) leak in an underground liquid petroleum pipeline. The scenarios are those for the measurement from an airborne platform. The usual approach is that of IR absorption, but in the case of liquid petroleum products, there are drawbacks that will be discussed, especially when using alkanes to detect a leak. The optical measurements studied include UV enhanced Raman lidar, UV fluorescence lidar and IR absorption path integrated lidars. The breadboards used for testing the different approaches will be described along with the set-ups for leak simulation. Although IR absorption would intuitively be the most sensitive, it is shown that UV-Raman could be an alternative. When using the very broad alkane signature in the IR, the varying ground spectral reflectance are a problem. It is also determined that integrated path measurements are preferred, the UV enhanced Raman measurements showing that the vapor plume stays very close to the ground.

Quantitative determination and evaluation of Paris polyphylla var. yunnanensis with different harvesting times using UPLC-UV-MS and FT-IR spectroscopy in combination with partial least squares discriminant analysis.

PubMed

Yang, Yuan-Gui; Zhang, Ji; Zhao, Yan-Li; Zhang, Jin-Yu; Wang, Yuan-Zhong

2017-07-01

A rapid method was developed and validated by ultra-performance liquid chromatography-triple quadrupole mass spectroscopy with ultraviolet detection (UPLC-UV-MS) for simultaneous determination of paris saponin I, paris saponin II, paris saponin VI and paris saponin VII. Partial least squares discriminant analysis (PLS-DA) based on UPLC and Fourier transform infrared (FT-IR) spectroscopy was employed to evaluate Paris polyphylla var. yunnanensis (PPY) at different harvesting times. Quantitative determination implied that the various contents of bioactive compounds with different harvesting times may lead to different pharmacological effects; the average content of total saponins for PPY harvested at 8 years was higher than that from other samples. The PLS-DA of FT-IR spectra had a better performance than that of UPLC for discrimination of PPY from different harvesting times. Copyright © 2016 John Wiley & Sons, Ltd.

Application of chemometrics in quality control of Turmeric (Curcuma longa) based on Ultra-violet, Fourier transform-infrared and 1H NMR spectroscopy.

PubMed

Gad, Haidy A; Bouzabata, Amel

2017-12-15

Turmeric (Curcuma longa L.) belongs to the family Zingiberaceae that is widely used as a spice in food preparations in addition to its biological activities. UV, FT-IR, 1 H NMR in addition to HPLC were applied to construct a metabolic fingerprint for Turmeric in an attempt to assess its quality. 30 samples were analyzed, and then principal component analysis (PCA) and hierarchical clustering analysis (HCA) were utilized to assess the differences and similarities between collected samples. PCA score plot based on both HPLC and UV spectroscopy showed the same discriminatory pattern, where the samples were segregated into four main groups depending on their total curcuminoids content. The results revealed that UV could be utilized as a simple and rapid alternative for HPLC. However, FT-IR failed to discriminate between the same species. By applying 1 H NMR, the metabolic variability between samples was more evident in the essential oils/fatty acid region. Copyright © 2017 Elsevier Ltd. All rights reserved.

Simultaneous infrared and UV-visible absorption spectra of matrix-isolated carbon vapor

NASA Technical Reports Server (NTRS)

Kurtz, Joe; Huffman, Donald R.

1989-01-01

Carbon molecules were suggested as possible carriers of the diffuse interstellar bands. In particular, it was proposed that the 443 nm diffuse interstellar band is due to the same molecule which gives rise to the 447 nm absorption feature in argon matrix-isolated carbon vapor. If so, then an associated C-C stretching mode should be seen in the IR. By doing spectroscopy in both the IR and UV-visible regions on the same sample, the present work provides evidence for correlating UV-visible absorption features with those found in the IR. Early data indicates no correlation between the strongest IR feature (1997/cm) and the 447 nm band. Correlation with weaker IR features is being investigated.

Theoretical and Experimental Spectroscopic Analysis of Cyano-Substituted Styrylpyridine Compounds

PubMed Central

Castro, Maria Eugenia; Percino, Maria Judith; Chapela, Victor M.; Ceron, Margarita; Soriano-Moro, Guillermo; Lopez-Cruz, Jorge; Melendez, Francisco J.

2013-01-01

A combined theoretical and experimental study on the structure, infrared, UV-Vis and 1H NMR data of trans-2-(m-cyanostyryl)pyridine, trans-2-[3-methyl-(m-cyanostyryl)] pyridine and trans-4-(m-cyanostyryl)pyridine is presented. The synthesis was carried out with an efficient Knoevenagel condensation using green chemistry conditions. Theoretical geometry optimizations and their IR spectra were carried out using the Density Functional Theory (DFT) in both gas and solution phases. For theoretical UV-Vis and 1H NMR spectra, the Time-Dependent DFT (TD-DFT) and the Gauge-Including Atomic Orbital (GIAO) methods were used, respectively. The theoretical characterization matched the experimental measurements, showing a good correlation. The effect of cyano- and methyl-substituents, as well as of the N-atom position in the pyridine ring on the UV-Vis, IR and NMR spectra, was evaluated. The UV-Vis results showed no significant effect due to electron-withdrawing cyano- and electron-donating methyl-substituents. The N-atom position, however, caused a slight change in the maximum absorption wavelengths. The IR normal modes were assigned for the cyano- and methyl-groups. 1H NMR spectra showed the typical doublet signals due to protons in the trans position of a double bond. The theoretical characterization was visibly useful to assign accurately the signals in IR and 1H NMR spectra, as well as to identify the most probable conformation that could be present in the formation of the styrylpyridine-like compounds. PMID:23429190

UV-Enhanced IR Raman System for Identifying Biohazards

NASA Technical Reports Server (NTRS)

Stirbl, Robert; Moynihan, Philip; Lane, Arthur

2003-01-01

An instrumentation system that would include an ultraviolet (UV) laser or light-emitting diode, an infrared (IR) laser, and the equivalent of an IR Raman spectrometer has been proposed to enable noncontact identification of hazardous biological agents and chemicals. In prior research, IR Raman scattering had shown promise as a means of such identification, except that the Raman-scattered light was often found to be too weak to be detected or to enable unambiguous identification in practical applications. The proposed system would utilize UV illumination as part of a two-level optical-pumping scheme to intensify the Raman signal sufficiently to enable positive identification.

Photoabsorption and photodissociation of molecules important in the interstellar medium

NASA Technical Reports Server (NTRS)

Lee, Long C.; Suto, Masako

1991-01-01

The photoabsorption, photodissociation, and fluorescence cross sections of interstellar molecules are measured at 90 to 250 nm. These quantitative optical data are needed for the understanding of the formation and destruction processes of molecules under the intense interstellar UV radiation field. Research covering the following topics is presented: (1) fluorescences from photoexcitation of CH4, CH3OH, and CH3SH; (2) NO gamma emission from photoexcitation of NO; (3) photoexcitation cross sections of aromatic molecules; (4) IR emission from UV excitation of HONO2; (5) IR emission from UV excitation of benzene and methyl-derivitives; and (6) IR emission from UV excitation of polycyclic aromatic hydrocarbon molecules.

Synthesis, spectroscopic, and molecular structure characterizations of some azo derivatives of 2-hydroxyacetophenone

NASA Astrophysics Data System (ADS)

Albayrak, Çiğdem; Gümrükçüoğlu, İsmail E.; Odabaşoğlu, Mustafa; İskeleli, Nazan Ocak; Ağar, Erbil

2009-08-01

Some novel azo compounds were prepared by the reaction of 2-hydroxyacetophenone with aniline and its substituted derivatives. The structures of synthesized azo compounds were determined by IR, UV-Vis, 1H NMR and 13C NMR spectroscopic techniques and the structures of some of these compounds were also determined by X-ray diffraction studies. Structural analysis using IR in solid state shows that the azo form is favoured in the azo compounds whereas UV-Vis analysis of the azo compounds in solution has shown that there is a azo and ionic form. The azo compounds in the basic solvents dimethylformamide (DMF) and dimethylsulfoxide (DMSO) are both azo and ionic form while these compounds in ethyl alcohol (EtOH) and chloroform (CHCl 3) are only azo form.

Principal component analysis of phenolic acid spectra

USDA-ARS?s Scientific Manuscript database

Phenolic acids are common plant metabolites that exhibit bioactive properties and have applications in functional food and animal feed formulations. The ultraviolet (UV) and infrared (IR) spectra of four closely related phenolic acid structures were evaluated by principal component analysis (PCA) to...

Molecular structure and vibrational analysis of Trifluoperazine by FT-IR, FT-Raman and UV-Vis spectroscopies combined with DFT calculations.

PubMed

Rajesh, P; Gunasekaran, S; Gnanasambandan, T; Seshadri, S

2015-02-25

The complete vibrational assignment and analysis of the fundamental vibrational modes of Trifluoperazine (TFZ) was carried out using the experimental FT-IR, FT-Raman and UV-Vis data and quantum chemical studies. The observed vibrational data were compared with the wavenumbers derived theoretically for the optimized geometry of the compound from the DFT-B3LYP gradient calculations employing 6-31G (d,p) basis set. Thermodynamic properties like entropy, heat capacity and enthalpy have been calculated for the molecule. The HOMO-LUMO energy gap has been calculated. The intramolecular contacts have been interpreted using natural bond orbital (NBO) and natural localized molecular orbital (NLMO) analysis. Important non-linear properties such as first hyperpolarizability of TFZ have been computed using B3LYP quantum chemical calculation. Copyright © 2014 Elsevier B.V. All rights reserved.

Are High-redshift Galaxies Hot? Temperature of z > 5 Galaxies and Implications for Their Dust Properties

DOE Office of Scientific and Technical Information (OSTI.GOV)

Faisst, Andreas L.; Capak, Peter L.; Masters, Daniel C.

Recent studies have found a significant evolution and scatter in the relationship between the UV spectral slope ( β {sub UV}) and the infrared excess (IRX; L {sub IR}/ L {sub UV}) at z > 4, suggesting different dust properties of these galaxies. The total far-infrared (FIR) luminosity is key for this analysis, but it is poorly constrained in normal (main-sequence) star-forming z > 5 galaxies, where often only one single FIR point is available. To better inform estimates of the FIR luminosity, we construct a sample of local galaxies and three low-redshift analogues of z > 5 systems. Themore » trends in this sample suggest that normal high-redshift galaxies have a warmer infrared (IR) spectral energy distribution (SED) compared to average z < 4 galaxies that are used as priors in these studies. The blueshifted peak and mid-IR excess emission could be explained by a combination of a larger fraction of metal-poor interstellar medium being optically thin to ultraviolet (UV) light and a stronger UV radiation field due to high star formation densities. Assuming a maximally warm IR SED suggests a 0.6 dex increase in total FIR luminosities, which removes some tension between the dust attenuation models and observations of the IRX− β relation at z > 5. Despite this, some galaxies still fall below the minimum IRX− β relation derived with standard dust cloud models. We propose that radiation pressure in these highly star-forming galaxies causes a spatial offset between dust clouds and young star-forming regions within the lifetime of O/B stars. These offsets change the radiation balance and create viewing-angle effects that can change UV colors at fixed IRX. We provide a modified model that can explain the location of these galaxies on the IRX− β diagram.« less

Low cost, patterning of human hNT brain cells on parylene-C with UV & IR laser machining.

PubMed

Raos, Brad J; Unsworth, C P; Costa, J L; Rohde, C A; Doyle, C S; Delivopoulos, E; Murray, A F; Dickinson, M E; Simpson, M C; Graham, E S; Bunting, A S

2013-01-01

This paper describes the use of 800nm femtosecond infrared (IR) and 248nm nanosecond ultraviolet (UV) laser radiation in performing ablative micromachining of parylene-C on SiO2 substrates for the patterning of human hNT astrocytes. Results are presented that support the validity of using IR laser ablative micromachining for patterning human hNT astrocytes cells while UV laser radiation produces photo-oxidation of the parylene-C and destroys cell patterning. The findings demonstrate how IR laser ablative micromachining of parylene-C on SiO2 substrates can offer a low cost, accessible alternative for rapid prototyping, high yield cell patterning.

SPITZER IRAC OBSERVATIONS OF IR EXCESS IN HOLMBERG IX X-1: A CIRCUMBINARY DISK OR A VARIABLE JET?

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dudik, R. P.; Berghea, C. T.; Roberts, T. P.

2016-11-01

We present Spitzer Infrared Array Camera photometric observations of the ultraluminous X-ray source (ULX, X-1) in Holmberg IX. We construct a spectral energy distribution (SED) for Holmberg IX X-1 based on published optical, UV, and X-ray data combined with the IR data from this analysis. We modeled the X-ray and optical data with disk and stellar models; however, we find a clear IR excess in the ULX SED that cannot be explained by fits or extrapolations of any of these models. Instead, further analysis suggests that the IR excess results from dust emission, possibly a circumbinary disk, or a variablemore » jet.« less

Photocrosslinking and Photodamage in Protein-Nucleic Acid Systems Resulting from UV and IR Radiation.

NASA Astrophysics Data System (ADS)

Kozub, John Andrew

1995-01-01

Photocrosslinking of protein-nucleic acid complexes with low intensity UV has frequently been used to study biological systems. We have investigated the photochemistry of protein-nucleic acid systems using nanosecond UV pulses from a Nd:YAG-pumped dye laser system, low-intensity continuous UV from a typical germicidal lamp, and high-intensity mid -IR pulses from the Vanderbilt Free Electron Laser. Quantum yields for UV-induced nucleic acid damage from laser pulses and the germicidal lamp were found to be nearly equivalent. We have demonstrated the general applicability of the laser to this technique by successfully crosslinking hnRNP protein to RNA, yeast TATA-binding protein to dsDNA, and gene 32 protein to ssDNA with UV laser pulses. Our results indicate that UV-crosslinking has an intrinsic specificity for nucleic acid sites containing thymidine (or uridine), forcing a distinction between preferred binding sites and favorable crosslinking sites. We have found in each system that protein and nucleic acid photodamage competes with crosslinking, limits the yield, and may interfere with subsequent analysis. The distribution of photoproducts in the gene 32 protein-ssDNA system was investigated as a function of the total dose of UV radiation and the intensity of UV laser pulses. It was found that laser pulses providing up to 50 photons per nucleic acid base induce a linear response from the system; the absolute and relative yields of photoproducts depend only on the total dose of UV and not on the rate of delivery. At higher intensities, the yield of crosslinks per incident photon was reduced. A single pulse at the optimum intensity (about 100-200 photons per nucleic acid base) induced roughly 80% of the maximum attainable yield of crosslinks in this system. The early results of our search for photochemistry induced by Free Electron Laser pulses indicate the potential to induce a unique photoreaction in the gene 32 protein -ssDNA system. The yield is apparently enhanced by simultaneous exposure to UV pulses. Future experiments will test the potential of IR and UV irradiations to increase the specificity for photocrosslinks.

DirtyGrid I: 3D Dust Radiative Transfer Modeling of Spectral Energy Distributions of Dusty Stellar Populations

NASA Astrophysics Data System (ADS)

Law, Ka-Hei; Gordon, Karl D.; Misselt, Karl A.

2018-06-01

Understanding the properties of stellar populations and interstellar dust has important implications for galaxy evolution. In normal star-forming galaxies, stars and the interstellar medium dominate the radiation from ultraviolet (UV) to infrared (IR). In particular, interstellar dust absorbs and scatters UV and optical light, re-emitting the absorbed energy in the IR. This is a strongly nonlinear process that makes independent studies of the UV-optical and IR susceptible to large uncertainties and degeneracies. Over the years, UV to IR spectral energy distribution (SED) fitting utilizing varying approximations has revealed important results on the stellar and dust properties of galaxies. Yet the approximations limit the fidelity of the derived properties. There is sufficient computer power now available that it is now possible to remove these approximations and map out of landscape of galaxy SEDs using full dust radiative transfer. This improves upon previous work by directly connecting the UV, optical, and IR through dust grain physics. We present the DIRTYGrid, a grid of radiative transfer models of SEDs of dusty stellar populations in galactic environments designed to span the full range of physical parameters of galaxies. Using the stellar and gas radiation input from the stellar population synthesis model PEGASE, our radiative transfer model DIRTY self-consistently computes the UV to far-IR/sub-mm SEDs for each set of parameters in our grid. DIRTY computes the dust absorption, scattering, and emission from the local radiation field and a dust grain model, thereby physically connecting the UV-optical to the IR. We describe the computational method and explain the choices of parameters in DIRTYGrid. The computation took millions of CPU hours on supercomputers, and the SEDs produced are an invaluable tool for fitting multi-wavelength data sets. We provide the complete set of SEDs in an online table.

Optical radiation in modern medicine

PubMed Central

Sowa, Paweł; Rutkowska-Talipska, Joanna; Rutkowski, Krzysztof; Kosztyła-Hojna, Bożena

2013-01-01

Optical radiation extends between microwaves and X-rays of the electromagnetic radiation and includes ultraviolet (UV), visible light (VL) and infrared (IR) components. The dose of radiation that reaches the skin is influenced by the ozone layer, position of the Sun, latitude, altitude, cloud cover and ground reflections. The photobiological effects of UV, VL and IR bands depend on their wavelength, frequency and mechanism of action. They are modified by the thickness, structure, vasculature and pigmentation of skin's stratum corneum, epidermis and dermis. Following absorption, IR affects the body mainly through transfer of thermal energy to tissues. Visible light and skin interact either thermally or photochemically, whereas UV acts mainly photochemically. Optical radiation in the form of sunlight therapy had been used already in ancient times. Nowadays IR, VL and UV are widely applied in the therapy of allergic, dermatological, cardiovascular, respiratory, rheumatic, neonatal, pediatric and psychiatric disorders. PMID:24278082

Thiol-thione tautomeric analysis, spectroscopic (FT-IR, Laser-Raman, NMR and UV-vis) properties and DFT computations of 5-(3-pyridyl)-4H-1,2,4-triazole-3-thiol molecule.

PubMed

Gökce, Halil; Öztürk, Nuri; Ceylan, Ümit; Alpaslan, Yelda Bingöl; Alpaslan, Gökhan

2016-06-15

In this study, the 5-(3-pyridyl)-4H-1,2,4-triazole-3-thiol molecule (C7H6N4S) molecule has been characterized by using FT-IR, Laser-Raman, NMR and UV-vis spectroscopies. Quantum chemical calculations have been performed to investigate the molecular structure (thione-thiol tautomerism), vibrational wavenumbers, electronic transition absorption wavelengths in DMSO solvent and vacuum, proton and carbon-13 NMR chemical shifts and HOMOs-LUMOs energies at DFT/B3LYP/6-311++G(d,p) level for all five tautomers of the title molecule. The obtained results show that the calculated vibrational wavenumbers, NMR chemical shifts and UV-vis wavelengths are in a good agreement with experimental data. Copyright © 2016 Elsevier B.V. All rights reserved.

Atomic Data for Stellar Astrophysics: from the UV to the IR

NASA Technical Reports Server (NTRS)

Wahlgren, Glenn M.

2011-01-01

The study of stars and stellar evolution relies heavily on the analysis of stellar spectra. The need for atomic line data from the ultraviolet (UV) to the infrared (lR) regions is greater now than ever. In the past twenty years, the time since the launch of the Hubble Space Telescope, great progress has been made in acquiring atomic data for UV transitions. The optical wavelength region, now expanded by progress in detector technology, continues to provide motivation for new atomic data. In addition, investments in new instrumentation for ground-based and space observatories has lead to the availability of high-quality spectra at IR wavelengths, where the need for atomic data is most critical. In this review, examples are provided of the progress made in generating atomic data for stellar studies, with a look to the future for addressing the accuracy and completeness of atomic data for anticipated needs.

Forensic Drug Identification, Confirmation, and Quantification Using Fully Integrated Gas Chromatography with Fourier Transform Infrared and Mass Spectrometric Detection (GC-FT-IR-MS).

PubMed

Lanzarotta, Adam; Lorenz, Lisa; Voelker, Sarah; Falconer, Travis M; Batson, JaCinta S

2018-05-01

This manuscript is a continuation of a recent study that described the use of fully integrated gas chromatography with direct deposition Fourier transform infrared detection and mass spectrometric detection (GC-FT-IR-MS) to identify and confirm the presence of sibutramine and AB-FUBINACA. The purpose of the current study was to employ the GC-FT-IR portion of the same instrument to quantify these compounds, thereby demonstrating the ability to identify, confirm, and quantify drug substances using a single GC-FT-IR-MS unit. The performance of the instrument was evaluated by comparing quantitative analytical figures of merit to those measured using an established, widely employed method for quantifying drug substances, high performance liquid chromatography with ultraviolet detection (HPLC-UV). The results demonstrated that GC-FT-IR was outperformed by HPLC-UV with regard to sensitivity, precision, and linear dynamic range (LDR). However, sibutramine and AB-FUBINACA concentrations measured using GC-FT-IR were not significantly different at the 95% confidence interval compared to those measured using HPLC-UV, which demonstrates promise for using GC-FT-IR as a semi-quantitative tool at the very least. The most significant advantage of GC-FT-IR compared to HPLC-UV is selectivity; a higher level of confidence regarding the identity of the analyte being quantified is achieved using GC-FT-IR. Additional advantages of using a single GC-FT-IR-MS instrument for identification, confirmation, and quantification are efficiency, increased sample throughput, decreased consumption of laboratory resources (solvents, chemicals, consumables, etc.), and thus cost.

Vibrational analysis, NBO analysis, NMR, UV-VIS, hyperpolarizability analysis of Trimethadione by density functional theory

NASA Astrophysics Data System (ADS)

Vijayachamundeeswari, S. P.; Yagna Narayana, B.; Jone Pradeepa, S.; Sundaraganesan, N.

2015-11-01

Trimethadione (TMD) is an anticonvulsant drug widely used against absences seizures. We have characterised the TMD by various spectra including UV-VIS, IR, Raman, GC-MS and NMR. In this work, we made use of Density Functional Theory (DFT) B3LYP method with 6-31G (d, p) basis set, to calculate the molecular structure of TMD, and predicted its infrared, Raman and ultraviolet spectra for the first time. FT-IR and FT-Raman spectra were recorded in the region 4000-400 cm-1 and 3500-50 cm-1, respectively. The vibrational frequencies were calculated and scaled values were compared with the experimental FT-IR and FT-Raman spectra. The observed and calculated frequencies are found to be in good agreement. The complete assignments were performed on the basis of the total energy distribution (TED) of the vibrational modes. The optimized geometry parameters were calculated. NMR chemical shifts of the molecule were calculated using the gauge independent atomic orbital (GIAO) method. The predicted first hyperpolarizibility also shows that the molecule might have convincingly good nonlinear optical (NLO) activities. The calculated HOMO-LUMO energy gap discloses that charge transfer occurs within the molecule.

Extending Supernova Spectral Templates for Next Generation Space Telescope Observations

NASA Astrophysics Data System (ADS)

Roberts-Pierel, Justin; Rodney, Steven A.; Steven Rodney

2018-01-01

Widely used empirical supernova (SN) Spectral Energy Distributions (SEDs) have not historically extended meaningfully into the ultraviolet (UV), or the infrared (IR). However, both are critical for current and future aspects of SN research including UV spectra as probes of poorly understood SN Ia physical properties, and expanding our view of the universe with high-redshift James Webb Space Telescope (JWST) IR observations. We therefore present a comprehensive set of SN SED templates that have been extended into the UV and IR, as well as an open-source software package written in Python that enables a user to generate their own extrapolated SEDs. We have taken a sampling of core-collapse (CC) and Type Ia SNe to get a time-dependent distribution of UV and IR colors (U-B,r’-[JHK]), and then generated color curves are used to extrapolate SEDs into the UV and IR. The SED extrapolation process is now easily duplicated using a user’s own data and parameters via our open-source Python package: SNSEDextend. This work develops the tools necessary to explore the JWST’s ability to discriminate between CC and Type Ia SNe, as well as provides a repository of SN SEDs that will be invaluable to future JWST and WFIRST SN studies.

Synthesis, characterization, quantum chemical calculations and evaluation of antioxidant properties of 1,3,4-thiadiazole derivatives including 2- and 3-methoxy cinnamic acids

NASA Astrophysics Data System (ADS)

Gür, Mahmut; Muğlu, Halit; Çavuş, M. Serdar; Güder, Aytaç; Sayıner, Hakan S.; Kandemirli, Fatma

2017-04-01

A series of 1,3,4-thiadiazole derivatives including 2- and 3-methoxy cinnamic acids were synthesized, and their structures were elucidated by the UV, IR, 1H NMR, 13C NMR spectroscopies and elemental analysis. The UV and IR calculations of the molecules were performed by using B3LYP, HF and MP2 methods with selected 6-311++G(2d,2p), 6-311++G(3df,3pd) and cc-pvtz basis sets. Dipole moment, polarizability, chemical hardness/softness and electronegativity were also calculated and analyzed. Experimental FT-IR spectra and UV-Vis spectrum of the compounds were compared with theoretical data. Furthermore, antioxidant activities of the compounds were practised via different test methods such as 2,2-diphenyl-1-picryl-hydrazyl (DPPHrad), N,N-dimethyl-p-phenylenediamine (DMPDrad +), and 2,2‧-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) (ABTSrad +) scavenging activity assays. When compared with standards (BHA-Butylated hydroxyanisole, RUT-Rutin, and TRO-Trolox), it was observed that especially XIII and XIV which include methoxy groups at the o- and m-positions, respectively, had effective activities.

The violent interstellar environment around the Wolf-Rayet star HD 192163

NASA Technical Reports Server (NTRS)

Nichols-Bohlin, Joy; Fesen, Robert A.

1993-01-01

IRAS Skyflux IR images, high-dispersion IUE UV spectra, optical spectra, and optical interference filter images are used to investigate the nature of the interstellar environment around the Wolf-Rayet star HD 192163. IRAS images show an apparent 1.5 x 1.8 deg IR emission shell very nearly centered on HD 192163, which is designated G75.5+2.4. It is suggested that this shell is a possible unrecognized SNR with an estimated age of not less than 100,000 yr if at the assumed 1.8-kpc distance of HD 192163. A well-defined 2 x 4.5 deg region of weak IR emission lying to the southeast of HD 192163 appears to be the IR signature of the Cyg OB1 superbubble. Analysis of IUE spectra shows that high-velocity components of UV interstellar absorption lines are present for both high and low ionization lines in 18 of 22 stars located in the Cyg OB1/OB3 direction with a velocity range of +/- 90 km/s. A possible evolutionary history for this region is outlined.

UV-Visible reflectance of Phobos from SPICAM and OMEGA and comparison with Deimos

NASA Astrophysics Data System (ADS)

Gondet, Brigitte; Bertaux, Jean-Loup; Montmessin, Franck; Reberarc, Aurelie

2016-04-01

Mars Express made several encounters with Phobos and a few with Deimos since 2004. Observations with SPICAM and OMEGA imaging spectrometers on board Mars Express covers the range from UV (110-312 nm) to visible and mid IR up to 5 μm. In the following we consider the ultraviolet (UV) channel of SPICAM and only the visible channel of OMEGA and its small UV extension down to 390 nm, in order to compare with SPICAM. Preliminary results were presented already in the past [1]. Since then, a more detailed analysis was carried out, subtracting some internally scattered light affecting the SPICAM UV retrieved reflectance. The combined spectrum of Radiance Factor from SPICAM and OMEGA suggests the presence of a deep absorption feature. Both instruments, taken separately, support also this absorption feature. In the visible part of CRISM [2] on board MRO, one feature is centered at 0.65 μm, with an absorption depth varying from 0 to 4%, an other one is centered at 2.8μm. These two Visible IR features were interpreted [2] either to highly desiccated Fe-phyllosilicate minerals indigenous to the bodies, or to a surface process involving Rayleigh scattering and absorption of small iron particles formed by exogenic space weathering processing. In this rather uncertain situation, the UV band detected by SPICAM and OMEGA on board Mars Express is of great importance to attempt discriminating between the two scenarios proposed above to explain the Visible-IR reflectance spectra of Phobos. [1] Bertaux J.L. et al. (2011) EPSC/DPS conference abstract, Nantes, November 2011, [5] Freaman A.A. et al. (2014) Icarus, 229 , 196-205.

The relationship between IR, optical, and UV extinction

NASA Technical Reports Server (NTRS)

Cardelli, Jason A.; Clayton, Geoffrey C.; Mathis, John S.

1989-01-01

An analysis is presented for the variability of absolute IR, optical, and UV extinction, A(sub lambda), derived through the ratio of total-to-selective extinction, R, for 31 lines of sight for which reliable UV extinction parameters were derived. These data sample a wide range of environments and are characterized by 2.5 is less than or equal to R is less than or equal to 6.0. It was found that there is a strong linear dependence between extinction expressed as A(sub lambda)/A(sub V) and 1/R for 1.25 micron is less than or equal to lambda is less than or equal to 0.12 micron. Differences in the general shape of extinction curves are largely due to variations in shape of optical/near-UV extinction corresponding to changes in R, with A(sub lambda)/A(sub V) decreasing for increasing R. From a least-squares fit of the observed R-dependence as a function of wavelength for 0.8/micron is less than or greater than 1/lambda is less than or equal to 8.3/micron, an analytic expression was generated from which IR, optical, and UV extinction curves of the form A(sub lambda)/A(sub V) can be reproduced with reasonable accuracy from a knowledge of R. It was also found that the absolute bump strength normalized to A(sub V) shows a general decrease with increasing R, suggesting that some fraction of bump grains may be selectively incorporated into coagulated grains. Finally, it was found that absolute extinction normalized by suitably chosen color indices results in a minimization of the R-dependence of portions of the UV curve, allowing A(sub lambda) to be estimated for these wavelengths independent of R.

[The UV-Vis spectra and substituent effect of organoimido derivatives of polyoxometalates].

PubMed

Li, Qiang; Wei, Yong-ge; Wang, Yuan; Guo, Hong-you

2005-06-01

In the presence of a carbodiimine, i.e. DCC, a series of organoimido derivatives of polyoxometalates have been synthesized via the reaction of [alpha-Mo8O26]4- with aromatic amines and its hydrochloride salt. Elemental analysis, IR, 1H-NMR and UV-Vis spectra were used to characterize those hybrids, in particular their UV-Vis spectra have been studied. The results show that typical metal-ligand charge transfer (MLCT) transitions occur in the organic-inorganic hybrid molecules. There is a good linear relationship between the shift of UV-Vis absorptions (delta lamda max) and conjugation effect of the p-substituted group (sigmaR).

Conformational analysis, UV-VIS, MESP, NLO and NMR studies of 6-methoxy-1,2,3,4-tetrahydronaphthalene.

PubMed

Arivazhagan, M; Kavitha, R; Subhasini, V P

2014-07-15

The detailed HF and B3LYP/6-311++G(d,p) comparative studies on the complete FT-IR and FT-Raman spectra of 6-methoxy-1,2,3,4-tetrahydronaphthalene [MTHN] have been studied. In view of the special properties and uses, the present investigation has been undertaken to provide a satisfactorily vibrational analysis of 6-methoxy-1,2,3,4-tetrahydronaphthalene. Therefore, a thorough Raman, IR, molecular electrostatic potential (MESP), non-linear optical (NLO) properties, UV-VIS, HOMO-LUMO and NMR spectroscopic investigation are reported complemented by B3LYP theoretical predictions with basis set 6-311++G(d,p) to provide novel insight on vibrational assignments and conformational stability of MTHN. Potential energy surface scans (PES) of the CH3 group are undertaken to shed light on the rather complicated conformational interchanges in the compound under investigation. Copyright © 2014 Elsevier B.V. All rights reserved.

Analysis of molecular structure, spectroscopic properties (FT-IR, micro-Raman and UV-vis) and quantum chemical calculations of free and ligand 2-thiopheneglyoxylic acid in metal halides (Cd, Co, Cu, Ni and Zn).

PubMed

Gökce, Halil; Bahçeli, Semiha

2013-12-01

In this study, molecular geometries, experimental vibrational wavenumbers, electronic properties and quantum chemical calculations of 2-thiopheneglyoxylic acid molecule, (C6H4O3S), and its metal halides (Cd, Co, Cu, Ni and Zn) which are used as pharmacologic agents have been investigated experimentally by FT-IR, micro-Raman and UV-visible spectroscopies and elemental analysis. Meanwhile the vibrational calculations were verified by DFT/B3LYP method with 6-311++G(d,p) and LANL2DZ basis sets in the ground state, for free TPGA molecule and its metal halide complexes, respectively, for the first time. The calculated fundamental vibrational frequencies for the title compounds are in a good agreement with the experimental data. Copyright © 2013 Elsevier B.V. All rights reserved.

Spatially resolved star formation and dust attenuation in Mrk 848: Comparison of the integral field spectra and the UV-to-IR SED

NASA Astrophysics Data System (ADS)

Yuan, Fang-Ting; Argudo-Fernández, María; Shen, Shiyin; Hao, Lei; Jiang, Chunyan; Yin, Jun; Boquien, Médéric; Lin, Lihwai

2018-05-01

We investigate the star formation history and the dust attenuation in the galaxy merger Mrk 848. Thanks to the multiwavelength photometry from the ultraviolet (UV) to the infrared (IR), and MaNGA's integral field spectroscopy, we are able to study this merger in a detailed way. We divide the whole merger into the core and tail regions, and fit both the optical spectrum and the multi-band spectral energy distribution (SED) to models to obtain the star formation properties for each region respectively. We find that the color excess of stars in the galaxy E(B-V)sSED measured with the multi-band SED fitting is consistent with that estimated both from the infrared excess (the ratio of IR to UV flux) and from the slope of the UV continuum. Furthermore, the reliability of the E(B-V)sSED is examined with a set of mock SEDs, showing that the dust attenuation of the stars can be well constrained by the UV-to-IR broadband SED fitting. The dust attenuation obtained from optical continuum E(B-V)sspec is only about half of E(B-V)sSED. The ratio of the E(B-V)sspec to the E(B-V)g obtained from the Balmer decrement is consistent with the local value (around 0.5). The difference between the results from the UV-to-IR data and the optical data is consistent with the picture that younger stellar populations are attenuated by an extra dust component from the birth clouds compared to older stellar populations which are only attenuated by the diffuse dust. Both with the UV-to-IR SED fitting and the spectral fitting, we find that there is a starburst younger than 100 Myr in one of the two core regions, consistent with the scenario that the interaction-induced gas inflow can enhance the star formation in the center of galaxies.

Multispectral Observations of Explosive Gas Emissions from Santiaguito, Guatemala

NASA Astrophysics Data System (ADS)

Carn, S. A.; Watson, M.; Thomas, H.; Rodriguez, L. A.; Campion, R.; Prata, F. J.

2016-12-01

Santiaguito volcano, Guatemala, has been persistently active for decades, producing frequent explosions from its actively growing lava dome. Repeated release of volcanic gases contains information about conduit processes during the cyclical explosions at Santiaguito, but the composition of the gas phase and the amount of volatiles released in each explosion remains poorly constrained. In addition to its persistent activity, Santiaguito offers an exceptional opportunity to investigate lava dome degassing processes since the upper surface of the active lava dome can be viewed from the summit of neighboring Santa Maria. In January 2016 we conducted multi-spectral observations of Santiaguito's explosive eruption plumes and passive degassing from multiple perspectives as part of the first NSF-sponsored `Workshop on Volcanoes' instrument deployment. Gas measurements included open-path Fourier-Transform infrared (OP-FTIR) spectroscopy from the Santa Maria summit, coincident with ultraviolet (UV) and infrared (IR) camera and UV Differential Optical Absorption Spectroscopy (DOAS) from the El Mirador site below Santiaguito's active Caliente lava dome. Using the OP-FTIR in passive mode with the Caliente lava dome as the source of IR radiation, we were able to collect IR spectra at high temporal resolution prior to and during two explosions of Santiaguito on 7-8 January, with volcanic SO2 and H2O emissions detected. UV and IR camera data provide constraints on the total SO2 burden in the emissions (and potentially the volcanic ash burden), which coupled with the FTIR gas ratios provides new constraints on the mass and composition of volatiles driving explosions at Santiaguito. All gas measurements indicate significant volatile release during explosions with limited degassing during repose periods. In this presentation we will present ongoing analysis of the unique Santiaguito gas dataset including estimation of the total volatile mass released in explosions and an intercomparison of SO2 amounts recorded by the UV and IR instruments.

Properties of infrared extrapolations in a harmonic oscillator basis

DOE PAGES

Coon, Sidney A.; Kruse, Michael K. G.

2016-02-22

Here, the success and utility of effective field theory (EFT) in explaining the structure and reactions of few-nucleon systems has prompted the initiation of EFT-inspired extrapolations to larger model spaces in ab initio methods such as the no-core shell model (NCSM). In this contribution, we review and continue our studies of infrared (ir) and ultraviolet (uv) regulators of NCSM calculations in which the input is phenomenological NN and NNN interactions fitted to data. We extend our previous findings that an extrapolation in the ir cutoff with the uv cutoff above the intrinsic uv scale of the interaction is quite successful,more » not only for the eigenstates of the Hamiltonian but also for expectation values of operators, such as r 2, considered long range. The latter results are obtained with Hamiltonians transformed by the similarity renormalization group (SRG) evolution. On the other hand, a possible extrapolation of ground state energies in the uv cutoff when the ir cutoff is below the intrinsic ir scale is not robust and does not agree with the ir extrapolation of the same data or with independent calculations using other methods.« less

Toxicological Assessment and UV/TiO2-Based Induced Degradation Profile of Reactive Black 5 Dye

NASA Astrophysics Data System (ADS)

Bilal, Muhammad; Rasheed, Tahir; Iqbal, Hafiz M. N.; Hu, Hongbo; Wang, Wei; Zhang, Xuehong

2018-01-01

In this study, the toxicological and degradation profile of Reactive Black 5 (RB5) dye was evaluated using a UV/TiO2-based degradation system. Fourier transform infrared spectroscopy (FT-IR), thin layer chromatography (TLC), high-performance liquid chromatography (HPLC) and ultra-performance liquid chromatography coupled with mass spectrometry (UPLC-MS) techniques were used to evaluate the degradation level of RB5. The UV-Vis spectral analysis revealed the disappearance of peak intensity at 599 nm (λmax). The FT-IR spectrum of UV/TiO2 treated dye sample manifest appearance of new peaks mainly because of the degraded product and/or disappearance of some characteristics peaks which were present in the untreated spectrum. The HPLC profile verified the RB5 degradation subject to the formation of metabolites at different retention times. A stable color removal higher than 96% with COD removal in the range of 74-82.3% was noted at all evaluated dye concentrations. The tentative degradation pathway of RB5 is proposed following a careful analysis of the intermediates identified by UPLC-MS. Toxicity profile of untreated and degraded dye samples was monitored using three types of human cell lines via MTT assay and acute toxicity testing with Artemia salina. In conclusion, the UV/TiO2-based degradation system could be effectively employed for the remediation of textile wastewater comprising a high concentration of reactive dyes.

Deriving Stellar Masses for the ALFALFA α.100 Sample

NASA Astrophysics Data System (ADS)

Hess, Logan; Cornell 2017 Summer REU

2018-01-01

For this project, we explore different methods of deriving the stellar masses of galaxies in the ALFALFA (Arecibo Legacy Fast ALFA) α.100 survey. In particular, we measure the effectiveness of SED (Spectral Energy Distribution) on the sample. SED fitting was preformed by MAGPHYS (Multi-wavelength Analysis of Galaxy Physical Properties), utilizing a wide range of photometry in the UV, optical, and IR bands. Photometry was taken from GALAX GR6/7 (UV), SDSS DR13 (optical), WISE All-Sky (near-IR), and Herschel PACS/SPIRE (far-IR). The efficiency of SED fitting increases with a broader range of photometry, however detection rates varied significantly across the different bands. Using a more “comprehensive” sample of galaxies, the GSWLC-A (GALAX, SDSS, WISE Legacy Catalog All-Sky Survey), we aimed to measure which combination of bands provided the largest sample return with the lowest amount of uncertainty, which could then be used to estimate the masses of the galaxies in the α.100 sample.

Renormalization group equations and the Lifshitz point in noncommutative Landau-Ginsburg theory

NASA Astrophysics Data System (ADS)

Chen, Guang-Hong; Wu, Yong-Shi

2002-02-01

A one-loop renormalization group (RG) analysis is performed for noncommutative Landau-Ginsburg theory in an arbitrary dimension. We adopt a modern version of the Wilsonian RG approach, in which a shell integration in momentum space bypasses the potential IR singularities due to UV-IR mixing. The momentum-dependent trigonometric factors in interaction vertices, characteristic of noncommutative geometry, are marginal under RG transformations, and their marginality is preserved at one loop. A negative Θ-dependent anomalous dimension is discovered as a novel effect of the UV-IR mixing. We also found a noncommutative Wilson-Fisher (NCWF) fixed point in less than four dimensions. At large noncommutativity, a momentum space instability is induced by quantum fluctuations, and a consequential first-order phase transition is identified together with a Lifshitz point in the phase diagram. In the vicinity of the Lifshitz point, we introduce two critical exponents νm and βk, whose values are determined to be 1/4 and 1/2, respectively, at mean-field level.

New Measurement of Singly Ionized Selenium Spectra by High Resolution Fourier Transform and Grating Spectroscopy

NASA Astrophysics Data System (ADS)

Hala, Noman; Nave, G.; Kramida, A.; Ahmad, T.; Nahar, S.; Pradhan, A.

2015-05-01

We report new measurements of singly ionised selenium, an element of the iron group detected in nearly twice as many planetary nebulae as any other trans-iron element. We use the NIST 2 m UV/Vis/IR and FT700 UV/Vis Fourier transform spectrometers over the wavelength range of 2000 Å-2.5 μm, supplemented in the lower wavelength region 300-2400 Å with grating spectra taken on a 3-m normal incidence vacuum spectrograph. The analysis of Se II is being extended, covering the wide spectral region from UV to IR. From our investigation, we found serious inconsistency and incompleteness in the previously published results, where several levels were reported without any designation. The analysis is being revised and extended with the help of semiempirical quasi-relativistic Hartree-Fock calculations, starting with the 4s24p3- [4s24p2(4d +5d +5s +6s) +4s4p4] transition array. Out of fifty-two previously reported levels, we rejected thirteen and found several new level values. With the new measurements, we expect to observe transitions between 4s24p2(4d +5s) and 4s24p2(5p +4f), lying in the visible and IR region. A complete interpretation of the level system of both parities will be assisted by least squares fitted parametric calculations. In all, we have already classified about 450 observed lines involving 89 energy levels.

Degradation Analysis of NBR and Epichlorohydrin Rubber by New Micro Analysis Method

NASA Astrophysics Data System (ADS)

Katoh, Hisao; Kamoto, Ritsu; Murata, Jun

The degradation analysis of NBR and Epichlorohydrin rubber was carried out by infrared micro spectroscopy (μ-IR) and micro sampling mass spectrometry (μ-MS) which gives information on the scission and crosslinking of rubber molecules. Samples were prepared by three different treatments, heat as well as ultra violet (UV) and electron beam (EB) irradiations. It was found for NBR vulcanizates that the heat treatment induced the oxidation, scission and crosslinking of rubber molecules. By the UV treatment, chain scission and crosslinking accompanied by a slight oxidation were induced. The EB treatment enhanced the crosslinking, however, the extent of oxidation was negligible. For Epichlorohydrin rubber vulcanizates, the heat treatment accelerated chain scission rather than crosslinking. On the other hand, the oxidation and crosslinking were induced by the UV and EB treatments.

Synthesis and XRD, FT-IR vibrational, UV-vis, and nonlinear optical exploration of novel tetra substituted imidazole derivatives: A synergistic experimental-computational analysis

NASA Astrophysics Data System (ADS)

Ahmad, Muhammad Saeed; Khalid, Muhammad; Shaheen, Muhammad Ashraf; Tahir, Muhammad Nawaz; Khan, Muhammad Usman; Braga, Ataualpa Albert Carmo; Shad, Hazoor Ahmad

2018-04-01

Heterocyclic compounds have potential applications in many fields of life. We synthesized novel tetra substituted imidazoles by four-component condensation of benzil, substituted aldehydes, substituted anilines and ammonium acetate as a source of ammonia and acetic acid as the solvent. Their chemical structures were resolved through X-ray crystallographic and spectroscopic (Fourier transform IR and UV-vis) techniques. In addition to experimental analysis, density functional theory (DFT) calculations at the B3LYP/6-311 + G(d,p) level were performed on 4-bromo-2-(1-(4-methoxyphenyl)-4,5-diphenyl-1H-imidazole-2-yl)phenol (1), 4-bromo-2-(1-(1-naphthalen-yl)-4,5-diphenyl-1H-imidazole-2-yl)phenol (2), and 2-(1-(2-chlorophenyl)-4,5-diphenyl-1-H-imidazole-2-yl)-6-methoxyphenol (3) to obtain the optimized geometry and spectroscopic (Fourier transform IR and UV-vis) and non-linear optical properties. Frontier molecular orbital analysis was performed at the Hartee-Fock/6-311+g(d,p) and DFT/B3LYP/6-311+G(d,p) levels of theory. Natural bond orbital (NBO) and UV-vis spectral analyses were performed at the M06-2X/6-31+G(d,p) and time-dependent DFT/B3LYP/6-311+G(d,p) levels, respectively. Overall, the DFT findings show good agreement with the experimental data. The hyper conjugative interaction network, which is responsible for the stability of compounds 1, 2 and 3 was explored by the NBO approach. The global reactivity parameters were explored with use of the energy of the frontier molecular orbitals. DFT calculations predict the first-order hyperpolarizabilities of compounds 1, 2 and 3 are 294.89 × 10-30, 219.45 × 10-30 and 146.77 × 10-30 esu, respectively. A two-state model was used to describe the non-linear optical properties of the compounds investigated.

White organic light-emitting diodes utilized by near UV-deep blue emitter and exciplex emission.

PubMed

Park, Young Wook; Kim, Young Min; Choi, Jin Hwan; Park, Tae Hyun; Choi, Hyun Ju; Yu, Hong Jung; Cho, Min Ju; Choi, Dong Hoon; Kim, Sung Hyun; Ju, Byeong Kwon

2011-02-01

Numerous investigations have been made into the development of wide color gamut displays for deep-blue OLEDs, including the RGB sub pixels, and white OLEDs (WOLEDs). One of the well known deep-blue emissive dopants, tris(phenyl-methyl-benzimidazolyl)iridium(III) [Ir(pmb)3], successfully introduced its fascinating color coordinate of Commission Internationale de l'Eclairage (CIE) 1931 (0.17, 0.06), however there have been no reports utilizing its accomplishments as WOLEDs. In this report, using only one phosphorescent dopant, the near UV-deep blue emissive Ir(pmb)3, the WOLEDs having the CIE 1931 coordinate of (0.33, 0.38) at 100 cd/m2 with a color rendering index of 85 are demonstrated. The white emission of the fabricated OLEDs are oriented from the near UV-deep blue emission of Ir(pmb)3 and the successfully controlled exciplex emission, between the Ir(pmb)3-host, and the Ir(pmb)3-interfaced material.

Cooperativity of hydrogen-bonded networks in 7-azaindole(CH3OH)n (n=2,3) clusters evidenced by IR-UV ion-dip spectroscopy and natural bond orbital analysis.

PubMed

Sakota, Kenji; Kageura, Yutaka; Sekiya, Hiroshi

2008-08-07

IR-UV ion-dip spectra of the 7-azaindole (7AI)(CH(3)OH)(n) (n=1-3) clusters have been measured in the hydrogen-bonded NH and OH stretching regions to investigate the stable structures of 7AI(CH(3)OH)(n) (n=1-3) in the S(0) state and the cooperativity of the H-bonding interactions in the H-bonded networks. The comparison of the IR-UV ion-dip spectra with IR spectra obtained by quantum chemistry calculations shows that 7AI(CH(3)OH)(n) (n=1-3) have cyclic H-bonded structures, where the NH group and the heteroaromatic N atom of 7AI act as the proton donor and proton acceptor, respectively. The H-bonded OH stretch fundamental of 7AI(CH(3)OH)(2) is remarkably redshifted from the corresponding fundamental of (CH(3)OH)(2) by 286 cm(-1), which is an experimental manifestation of the cooperativity in H-bonding interaction. Similarly, two localized OH fundamentals of 7AI(CH(3)OH)(3) also exhibit large redshifts. The cooperativity of 7AI(CH(3)OH)(n) (n=2,3) is successfully explained by the donor-acceptor electron delocalization interactions between the lone-pair orbital in the proton acceptor and the antibonding orbital in the proton donor in natural bond orbital (NBO) analyses.

Spectroscopic (FT-IR, FT-Raman, 1H, 13C NMR, UV/VIS), thermogravimetric and antimicrobial studies of Ca(II), Mn(II), Cu(II), Zn(II) and Cd(II) complexes of ferulic acid

NASA Astrophysics Data System (ADS)

Kalinowska, M.; Piekut, J.; Bruss, A.; Follet, C.; Sienkiewicz-Gromiuk, J.; Świsłocka, R.; Rzączyńska, Z.; Lewandowski, W.

2014-03-01

The molecular structure of Mn(II), Cu(II), Zn(II), Cd(II) and Ca(II) ferulates (4-hydroxy-3-methoxycinnamates) was studied. The selected metal ferulates were synthesized. Their composition was established by means of elementary and thermogravimetric analysis. The following spectroscopic methods were used: infrared (FT-IR), Raman (FT-Raman), nuclear magnetic resonance (13C, 1H NMR) and ultraviolet-visible (UV/VIS). On the basis of obtained results the electronic charge distribution in studied metal complexes in comparison with ferulic acid molecule was discussed. The microbiological study of ferulic acid and ferulates toward Escherichia coli, Bacillus subtilis, Candida albicans, Pseudomonas aeruginosa, Staphylococcus aureus and Proteus vulgaris was done.

Molecular docking, spectroscopic studies and quantum calculations on nootropic drug.

PubMed

Uma Maheswari, J; Muthu, S; Sundius, Tom

2014-04-05

A systematic vibrational spectroscopic assignment and analysis of piracetam [(2-oxo-1-pyrrolidineacetamide)] have been carried out using FT-IR and FT-Raman spectral data. The vibrational analysis was aided by an electronic structure calculation based on the hybrid density functional method B3LYP using a 6-311G++(d,p) basis set. Molecular equilibrium geometries, electronic energies, IR and Raman intensities, and harmonic vibrational frequencies have been computed. The assignments are based on the experimental IR and Raman spectra, and a complete assignment of the observed spectra has been proposed. The UV-visible spectrum of the compound was recorded and the electronic properties, such as HOMO and LUMO energies and the maximum absorption wavelengths λmax were determined by the time-dependent DFT (TD-DFT) method. The geometrical parameters, vibrational frequencies and absorption wavelengths were compared with the experimental data. The complete vibrational assignments are performed on the basis of the potential energy distributions (PED) of the vibrational modes in terms of natural internal coordinates. The simulated FT-IR, FT-Raman, and UV spectra of the title compound have been constructed. Molecular docking studies have been carried out in the active site of piracetam by using Argus Lab. In addition, the potential energy surface, HOMO and LUMO energies, first-order hyperpolarizability and the molecular electrostatic potential have been computed. Copyright © 2014 Elsevier B.V. All rights reserved.

FT-Raman, FT-IR and UV-visible spectral investigations and ab initio computations of anti-epileptic drug: Vigabatrin

NASA Astrophysics Data System (ADS)

Edwin, Bismi; Joe, I. Hubert

2013-10-01

Vibrational analysis of anti-epileptic drug vigabatrin, a structural GABA analog was carried out using NIR FT-Raman and FTIR spectroscopic techniques. The equilibrium geometry, various bonding features and harmonic vibrational wavenumbers were studied using density functional theory method. The detailed interpretation of the vibrational spectra has been carried out with the aid of VEDA.4 program. Vibrational spectra, natural bond orbital analysis and optimized molecular structure show clear evidence for the effect of electron charge transfer on the activity of the molecule. Predicted electronic absorption spectrum from TD-DFT calculation has been compared with the UV-vis spectrum. The Mulliken population analysis on atomic charges and the HOMO-LUMO energy were also calculated. Good consistency is found between the calculated results and experimental data for the electronic absorption as well as IR and Raman spectra. The blue-shifting of the Csbnd C stretching wavenumber reveals that the vinyl group is actively involved in the conjugation path. The NBO analysis confirms the occurrence of intramolecular hyperconjugative interactions resulting in ICT causing stabilization of the system.

Vibrational spectral investigation, NBO, first hyperpolarizability and UV-Vis spectral analysis of 3,5-dichlorobenzonitrile and m-bromobenzonitrile by ab initio and density functional theory methods.

PubMed

Senthil kumar, J; Jeyavijayan, S; Arivazhagan, M

2015-02-05

The FT-IR and FT-Raman spectra of 3,5-dichlorobenzonitrile and m-bromobenzonitrile have been recorded in the region 4000-400 cm(-1) and 3500-50 cm(-1), respectively. The optimized geometry, wave numbers and intensity of vibrational bonds of title molecules are obtained by ab initio and DFT level of theory with complete relaxation in the potential energy surface using 6-311++G(d, p) basis set. A complete vibrational assignments aided by the theoretical harmonic frequency, analysis have been proposed. The harmonic vibrational frequencies calculated have been compared with experimental FT-IR and FT-Raman spectra. The observed and calculated frequencies are found to be in good agreement. Stability of the molecule arising from hyperconjugative interactions, charge delocalization have been analyzed using natural bond orbital (NBO) analysis. The UV-Vis spectral analysis of the molecules has also been done which confirms the charge transfer of the molecules. Furthermore, the first hyperpolarizability and total dipole moment of the molecules have been calculated. Copyright © 2014 Elsevier B.V. All rights reserved.

Identification of forensic samples by using an infrared-based automatic DNA sequencer.

PubMed

Ricci, Ugo; Sani, Ilaria; Klintschar, Michael; Cerri, Nicoletta; De Ferrari, Francesco; Giovannucci Uzielli, Maria Luisa

2003-06-01

We have recently introduced a new protocol for analyzing all core loci of the Federal Bureau of Investigation's (FBI) Combined DNA Index System (CODIS) with an infrared (IR) automatic DNA sequencer (LI-COR 4200). The amplicons were labeled with forward oligonucleotide primers, covalently linked to a new infrared fluorescent molecule (IRDye 800). The alleles were displayed as familiar autoradiogram-like images with real-time detection. This protocol was employed for paternity testing, population studies, and identification of degraded forensic samples. We extensively analyzed some simulated forensic samples and mixed stains (blood, semen, saliva, bones, and fixed archival embedded tissues), comparing the results with donor samples. Sensitivity studies were also performed for the four multiplex systems. Our results show the efficiency, reliability, and accuracy of the IR system for the analysis of forensic samples. We also compared the efficiency of the multiplex protocol with ultraviolet (UV) technology. Paternity tests, undegraded DNA samples, and real forensic samples were analyzed with this approach based on IR technology and with UV-based automatic sequencers in combination with commercially-available kits. The comparability of the results with the widespread UV methods suggests that it is possible to exchange data between laboratories using the same core group of markers but different primer sets and detection methods.

Spectral Analysis of 3-(Adamantan-1-yl)-4-Ethyl-1-[(4-Phenylpiperazin-1-yl) Methyl]-1 H-1,2,4-Triazole-5(4 H)-Thione

NASA Astrophysics Data System (ADS)

Mindarava, Y. L.; Shundalau, M. B.; Al-Wahaibi, L. H.; El-Emam, A. A.; Matsukovich, A. S.; Gaponenko, S. V.

2018-05-01

Vibrational IR (3200-650 cm-1) and Raman spectra (3200-150 cm-1) of adamantane-containing 3-(adamantan-1-yl)-4-ethyl-1-[(4-phenylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-5(4H)-thione, which is promising for drug design, were examined. The UV/Vis spectrum (450-200 nm) of the compound in EtOH was measured. Full geometry optimization using density functional theory (DFT) in the B3LYP/cc-pVDZ approximation allowed the equilibrium configuration of the molecule to be determined and IR and Raman spectra to be calculated. Based on these, the experimental vibrational IR and Raman spectra were interpreted and the biological activity indices were predicted. The UV/Vis spectrum of the title compound was simulated at the time-dependent DFT/CAM-B3LYP/cc-pVDZ level with and without solvent effects and at the ab initio multi-reference perturbation theory XMCQDPT2 level. The UV/Vis spectrum that was simulated using the multi-reference XMCQDPT2 approximation agreed very successfully with the experimental data, in contrast to the single-reference DFT method. This was probably a consequence of intramolecular charge transfer.

Linewidth studies on the the NI(4S-4P) resonance multiplet. [applicable to analysis of dayglow

NASA Technical Reports Server (NTRS)

Erdman, P. W.; Zipf, E. C.

1983-01-01

Doppler broadening of the 8691, 8212, and 1200-A multiplet lines of N I is investigated experimentally, and its implications for the interpretation of the earth's 1200-A UV dayglow are considered. A regulated 100-eV, 1-mA electron beam is passed through N2 at 300 K and about 0.0005 torr flowing through a collision chamber within a UHV system, and the radiation emitted is observed with a temperature-stabilized short-focal length monochromator with a bandpass of 0.2 A in the IR and an effective UV resolution (in second-order operation with a 3600-groove/mm plane grating) of about 0.04 A. Both the IR and VUV lines are found to be broadened to about 25 times the thermal Doppler linewidth, with the IR transitions accounting for more than half of the total N(4P) cross section at 100 eV. The kinetic energy of the N(4P) atoms produced by dissociative excitation is such that their 1200-A resonance radiation (2p2 3s4P - 2p3 4SO) would be optically thin in the upper atmosphere, contrary to what has been observed. A need to revise some aspects of current UV-dayglow models is identified.

Spectral Analysis of 3-(Adamantan-1-yl)-4-Ethyl-1-[(4-Phenylpiperazin-1-yl) Methyl]-1H-1,2,4-Triazole-5(4H)-Thione

NASA Astrophysics Data System (ADS)

Mindarava, Y. L.; Shundalau, M. B.; Al-Wahaibi, L. H.; El-Emam, A. A.; Matsukovich, A. S.; Gaponenko, S. V.

2018-05-01

Vibrational IR (3200-650 cm-1) and Raman spectra (3200-150 cm-1) of adamantane-containing 3-(adamantan-1-yl)-4-ethyl-1-[(4-phenylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-5(4H)-thione, which is promising for drug design, were examined. The UV/Vis spectrum (450-200 nm) of the compound in EtOH was measured. Full geometry optimization using density functional theory (DFT) in the B3LYP/cc-pVDZ approximation allowed the equilibrium configuration of the molecule to be determined and IR and Raman spectra to be calculated. Based on these, the experimental vibrational IR and Raman spectra were interpreted and the biological activity indices were predicted. The UV/Vis spectrum of the title compound was simulated at the time-dependent DFT/CAM-B3LYP/cc-pVDZ level with and without solvent effects and at the ab initio multi-reference perturbation theory XMCQDPT2 level. The UV/Vis spectrum that was simulated using the multi-reference XMCQDPT2 approximation agreed very successfully with the experimental data, in contrast to the single-reference DFT method. This was probably a consequence of intramolecular charge transfer.

Into the Darkness: Interstellar Extinction Near the Cepheus OB3 Molecular Cloud

NASA Astrophysics Data System (ADS)

Fitzpatrick, Edward L.; Jacklin, S.; Massa, D.

2014-01-01

We present the results of a followup investigation to a study performed by Massa and Savage (1984, ApJ, 279, 310) of the properties of UV interstellar extinction in the region of the Cepheus OB3 molecular cloud. That study was performed using UV photometry and spectro-photometry from the ANS and IUE satellites. We have extended this study into the IR, utilizing the uniform database of IR photometry available from the 2MASS project. This is a part of a larger program whose goal is to study the properties of extinction in localized regions, where we hope to find clues to dust grain growth and destruction processes through spatial correlations of extinction with distinct environmental properties. Similarly to Massa and Savage’s UV results, we find that the IR extinction properties on the Cepheus OB3 region vary systematically with the apparent proximity of the target stars to the molecular cloud. We also find that the UV extinction and the IR extinction are crudely correlated. The methodology leading to these results and their implications are discussed.

IR-safe and UV-safe integrands in the EFTofLSS with exact time dependence

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lewandowski, Matthew; Senatore, Leonardo, E-mail: matthew.lewandowski@ipht.fr, E-mail: senatore@stanford.edu

Because large-scale structure surveys may very well be the next leading sources of cosmological information, it is important to have a precise understanding of the cosmological observables; for this reason, the Effective Field Theory of Large-Scale Structure (EFTofLSS) was developed. So far, most results in the EFTofLSS have used the so-called Einstein-de Sitter approximation, an approximation of the time dependence which is known to be accurate to better than one percent. However, in order to reach even higher accuracy, the full time dependence must be used. The computation with exact time dependence is sensitive to both infrared (IR) and ultravioletmore » (UV) effects in the loop integrands, and while these effects must cancel because of diffeomorphism invariance, they make numerical computation much less efficient. We provide a formulation of the one-loop, equal-time exact-time-dependence power spectrum of density perturbations which is manifestly free of these spurious IR and UV divergences at the level of the integrand. We extend our results to the total matter mode with clustering quintessence, show that IR and UV divergences cancel, and provide the associated IR- and UV-safe integrand. This also establishes that the consistency conditions are satisfied in this system. We then use our one-loop result to do an improved precision comparison of the two-loop dark-matter power spectrum with the Dark Sky N -body simulation.« less

IR-safe and UV-safe integrands in the EFTofLSS with exact time dependence

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lewandowski, Matthew; Senatore, Leonardo

Because large-scale structure surveys may very well be the next leading sources of cosmological information, it is important to have a precise understanding of the cosmological observables; for this reason, the Effective Field Theory of Large-Scale Structure (EFTofLSS) was developed. So far, most results in the EFTofLSS have used the so-called Einstein-de Sitter approximation, an approximation of the time dependence which is known to be accurate to better than one percent. However, in order to reach even higher accuracy, the full time dependence must be used. The computation with exact time dependence is sensitive to both infrared (IR) and ultravioletmore » (UV) effects in the loop integrands, and while these effects must cancel because of diffeomorphism invariance, they make numerical computation much less efficient. We provide a formulation of the one-loop, equal-time exact-time-dependence power spectrum of density perturbations which is manifestly free of these spurious IR and UV divergences at the level of the integrand. We extend our results to the total matter mode with clustering quintessence, show that IR and UV divergences cancel, and provide the associated IR- and UV-safe integrand. This also establishes that the consistency conditions are satisfied in this system. In conclusion, we then use our one-loop result to do an improved precision comparison of the two-loop dark-matter power spectrum with the Dark Sky N-body simulation.« less

IR-safe and UV-safe integrands in the EFTofLSS with exact time dependence

DOE PAGES

Lewandowski, Matthew; Senatore, Leonardo

2017-08-31

Because large-scale structure surveys may very well be the next leading sources of cosmological information, it is important to have a precise understanding of the cosmological observables; for this reason, the Effective Field Theory of Large-Scale Structure (EFTofLSS) was developed. So far, most results in the EFTofLSS have used the so-called Einstein-de Sitter approximation, an approximation of the time dependence which is known to be accurate to better than one percent. However, in order to reach even higher accuracy, the full time dependence must be used. The computation with exact time dependence is sensitive to both infrared (IR) and ultravioletmore » (UV) effects in the loop integrands, and while these effects must cancel because of diffeomorphism invariance, they make numerical computation much less efficient. We provide a formulation of the one-loop, equal-time exact-time-dependence power spectrum of density perturbations which is manifestly free of these spurious IR and UV divergences at the level of the integrand. We extend our results to the total matter mode with clustering quintessence, show that IR and UV divergences cancel, and provide the associated IR- and UV-safe integrand. This also establishes that the consistency conditions are satisfied in this system. In conclusion, we then use our one-loop result to do an improved precision comparison of the two-loop dark-matter power spectrum with the Dark Sky N-body simulation.« less

12 years of Phobos observations by Omega and Spicam on board MEX

NASA Astrophysics Data System (ADS)

Gondet, Brigitte; Bertaux, Jean-Loup; Omega Team, Spicam Team

2016-10-01

Mars Express made several encounters with Phobos and a few with Deimos since 2004. Observations with SPICAM and OMEGA imaging spectrometers on board Mars Express covers the range from UV (110-312 nm) to visible and mid IR up to 5 µm. In the following we consider the ultraviolet (UV) channel of SPICAM and only the visible channel of OMEGA and its small UV extension down to 390 nm, in order to compare with SPICAM. Preliminary results were presented already in the past [1]. Since then, a more detailed analysis was carried out, subtracting some internally scattered light affecting the SPICAM UV retrieved reflectance.The combined spectrum of Radiance Factor from SPICAM and OMEGA suggests the presence of a deep absorption feature. Both instruments, taken separately, support also this absorption feature.In the visible part of CRISM [2] on board MRO and recently confirmed by Omega, one feature is centered at 0.65 µm, with an absorption depth varying from 0 to 4%, an other one is centered at 2.8µm. These two Visible IR features were interpreted [2] either to highly desiccated Fe-phyllosilicate minerals indigenous to the bodies, or to a surface process involving Rayleigh scattering and absorption of small iron particles formed by exogenic space weathering processing.In this rather uncertain situation, the UV band detected by SPICAM and OMEGA on board Mars Express is of great importance to attempt discriminating between the two scenarios proposed above to explain the Visible-IR reflectance spectra of Phobos.[1] Bertaux J.L. et al. (2011) EPSC/DPS conference abstract, Nantes, November 2011. [[2] Freaman A.A. et al. (2014) Icarus, 229 , 196-205.

Recent progress on mid-IR sensing with optical fibers

NASA Astrophysics Data System (ADS)

Kellner, Robert A.; Gobel, R.; Goetz, R.; Lendl, B.; Edl-Mizaikoff, B.; Tacke, Maurus; Katzir, Abraham

1995-09-01

Chemical sensors are analytical systems for the evaluation of compound- or ion-specific or - selective signals produced by specific or selective chemical reactions taking place at the interface between the chemically modified sensor surface and the substrate. The well known electrochemical sensing schemes have greatly contributed that sensors are considered now as the 'third supporting pillar of analytical chemistry' besides chromatography and spectroscopy. The aim of this paper is to describe the novel capabilities of chemical modified IR-transparent fibers as chemical IR-sensors for the on-line analysis of chlorinated hydrocarbons and organic compounds in aqueous solutions and gaseous mixtures, glucose, and sucrose in aqueous solution as developed in our laboratory. Moreover, the relative merits of this new method wil be depicted in comparison to other sensing techniques. Optical fiber sensors are novel analysis systems, based on molecular spectroscopy in the UV/VIS/IR-range. They benefit from the tremendous development in the field of optical fibers, an offspring of the telecommunication industry and the electronic revolution during the last few years. With the development of new materials besides the well known quartz fibers for the UV/VIS/NIR-range the optical window for fiber optic sensors was enlarged from 0,2 to 20 micrometers recently. The fiber length was increased recently to up to 2 meters for silver halides and approximately 10 meters for chalcogenides. New applications for environmental, food, and clinical sensing as well as process analysis are the driving force for modern research in IR-optical fiber sensors using mainly sapphire (Al2O3), chalcogenide (As-Se-Te) and silver halide (AgBr/AgCl) fibers and flow injection analysis (FIA) systems. Few representative examples for each of the various optical sensor types will be presented. Particular attention will be given to the use of silver halide fibers for the simultaneous determination of traces of chlorinated hydrocarbons in water and to FIA-systems for the process analysis of beverages.

Fragmentation mechanism of UV-excited peptides in the gas phase

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zabuga, Aleksandra V., E-mail: aleksandra.zabuga@epfl.ch; Kamrath, Michael Z.; Boyarkin, Oleg V.

We present evidence that following near-UV excitation, protonated tyrosine- or phenylalanine–containing peptides undergo intersystem crossing to produce a triplet species. This pathway competes with direct dissociation from the excited electronic state and with dissociation from the electronic ground state subsequent to internal conversion. We employ UV-IR double-resonance photofragment spectroscopy to record conformer-specific vibrational spectra of cold peptides pre-excited to their S{sub 1} electronic state. The absorption of tunable IR light by these electronically excited peptides leads to a drastic increase in fragmentation, selectively enhancing the loss of neutral phenylalanine or tyrosine side-chain, which are not the lowest dissociation channels inmore » the ground electronic state. The recorded IR spectra evolve upon increasing the time delay between the UV and IR pulses, reflecting the dynamics of the intersystem crossing on a timescale of ∼80 ns and <10 ns for phenylalanine- and tyrosine-containing peptides, respectively. Once in the triplet state, phenylalanine-containing peptides may live for more than 100 ms, unless they absorb IR photons and undergo dissociation by the loss of an aromatic side-chain. We discuss the mechanism of this fragmentation channel and its possible implications for photofragment spectroscopy and peptide photostability.« less

Fingerprinting profile of polysaccharides from Lycium barbarum using multiplex approaches and chemometrics

USDA-ARS?s Scientific Manuscript database

Techniques including ultraviolet-visible spectra (UV), high performance size-exclusion chromatography (HPSEC), fourier-transform infrared spectroscopy (FT-IR) and pre-column derivatization high-performance liquid chromatography (PCD-HPLC) were used in the fingerprinting analysis of Lycium barbarum p...

Poly/diphenylsiloxy/arylazines. I - Synthesis and characterization

NASA Technical Reports Server (NTRS)

Goldsberry, R. E.; Adamson, M. J.; Reinisch, R. F.

1973-01-01

A detailed description is presented for the synthesis of poly(diphenylsiloxy)arylazines by the melt polymerization of hydroxyarylazines and bis(anilino)diphenylsilane. The resulting polymers have been characterized by elemental analysis, gel-permeation chromatography, vapor-phase osmometry, and UV-VIS-IR optical spectroscopy.

Plume characteristics and dynamics of UV and IR laser-desorbed oligonucleotides.

PubMed

Merrigan, Tony L; Timson, David J; Hunniford, C Adam; Catney, Martin; McCullough, Robert W

2012-05-01

Laser desorption of dye-tagged oligonucleotides was studied using laser-induced fluorescence imaging. Desorption with ultra violet (UV) and infra-red (IR) lasers resulted in forward directed plumes of molecules. In the case of UV desorption, the initial shot desorbed approximately seven-fold more material than subsequent shots. In contrast, the initial shot in IR desorption resulted in the ejection of less material compared to subsequent shots and these plumes had a component directed along the path of the laser. Thermal equilibrium of the molecules in the plume was achieved after approximately 25 μs with a spread in molecular temperature which was described by a modified Maxwell-Boltzmann equation. Copyright © 2012 Elsevier B.V. All rights reserved.

The Ultraviolet Sky: classification and properties of UV sources from the GALEX surveys

NASA Astrophysics Data System (ADS)

Bianchi, L.; Rodriguez, L.; Herald, J.; Efremova, B.; GALEX Team

2005-12-01

We use UV imaging data from the GALEX (Galaxy Evolution Explorer) surveys, matched to other surveys at longer wavelengths, to classify sources and infer their physical parameters by comparing their measured UV - optical - IR colors to model colors. Our results significantly increase the statistics of some classes of astrophysical objects, such as Milky Way (MW) hot stars and low-redshift QSOs, and provide an unprecedented census of White Dwarfs in the MW. Results from follow-up spectroscopy of UV-selected sources are also presented. (see http://dolomiti.pha.jhu.edu for details ) We gratefully acknowledge NASA's support for construction, operation and data analysis of the GALEX mission, developed in cooperation with the French CNES and Korean Ministry of Science and Technology.

Radical protection by differently composed creams in the UV/VIS and IR spectral ranges.

PubMed

Meinke, Martina C; Syring, Felicia; Schanzer, Sabine; Haag, Stefan F; Graf, Rüdiger; Loch, Manuela; Gersonde, Ingo; Groth, Norbert; Pflücker, Frank; Lademann, Jürgen

2013-01-01

Modern sunscreens are well suited to provide sufficient protection in the UV range because the filter substances absorb or scatter UV radiation. Although up to 50% of radicals are formed in the visible and infrared spectral range during solar radiation protection strategies are not provided in this range. Previous investigations of commercially available products have shown that in addition to physical filters, antioxidants (AO) are necessary to provide protective effects in the infrared range by neutralizing already formed radicals. In this study, the efficacy of filter substances and AO to reduce radical formation in both spectral ranges was investigated after UV/VIS or IR irradiation. Optical properties and radical protection were determined for the investigated creams. It was found that organic UV filters lower radical formation in the UV/VIS range to 35% compared to untreated skin, independent of the presence of AO. Further reduction to 14% was reached by addition of 2% physical filters, whereas physical filters alone were ineffective in the UV/VIS range due to the low concentration. In contrast, this filter type reduced radical formation in the IR range significantly to 65%; similar effects were aroused after application of AO. Sunscreens which contain organic UV filters, physical filters and AO ensure protection in the complete solar spectrum. © 2013 The American Society of Photobiology.

Synthesis, spectroscopic investigation and theoretical studies of 2-((E)-(2-(2-cyanoacetyl)hydrazono)methyl)-4-((E)-phenyldiazenyl)phenyl methyl carbonate

NASA Astrophysics Data System (ADS)

Arokiasamy, A.; Manikandan, G.; Thanikachalam, V.; Gokula Krishnan, K.

2017-04-01

Synthesis and computational optimization studies have been carried out by Hartree-Fock (HF) and Density Functional Theory (DFT-B3LYP) methods with 6-31+G(d, p) basis set for 2-((E)-(2-(2-cyanoacetyl)hydrazono)methyl)-4-((E)-phenyldiazenyl)phenyl methyl carbonate (CHPMC). The stable configuration of CHPMC was confirmed theoretically by potential energy surface scan analysis. The complete vibrational assignments were performed on the basis of total energy distribution (TED) analysis. The vibrational properties studied by IR and Raman spectroscopic data complemented by quantum chemical calculations support the formation of intramolecular hydrogen bond. Furthermore, the UV-Vis spectra are interpreted in terms of TD-DFT quantum chemical calculations. The shapes of the simulated absorption spectra are in good agreement with the experimental data. The comparison between the experimental and theoretical values of FT-IR, FT-Raman vibrational spectra, NMR (1H and 13C) and UV-Vis spectra have also been discussed.

Synthesis, FTIR, FT-Raman, UV-visible, ab initio and DFT studies on benzohydrazide.

PubMed

Arjunan, V; Rani, T; Mythili, C V; Mohan, S

2011-08-01

A systematic vibrational spectroscopic assignment and analysis of benzohydrazide (BH) has been carried out by using FTIR and FT-Raman spectral data. The vibrational analysis were aided by electronic structure calculations--ab initio (RHF) and hybrid density functional methods (B3LYP and B3PW91) performed with 6-31G(d,p) and 6-311++G(d,p) basis sets. Molecular equilibrium geometries, electronic energies, IR intensities, harmonic vibrational frequencies, depolarization ratios and Raman activities have been computed. Potential energy distribution (PED) and normal mode analysis have also been performed. The assignments proposed based on the experimental IR and Raman spectra have been reviewed and complete assignment of the observed spectra have been proposed. UV-visible spectrum of the compound was also recorded and the electronic properties, such as HOMO and LUMO energies and λ(max) were determined by time-dependent DFT (TD-DFT) method. The geometrical, thermodynamical parameters and absorption wavelengths were compared with the experimental data. The interactions of carbonyl and hydrazide groups on the benzene ring skeletal modes were investigated. Copyright © 2011 Elsevier B.V. All rights reserved.

Molecular structure and spectroscopic characterization of Carbamazepine with experimental techniques and DFT quantum chemical calculations

NASA Astrophysics Data System (ADS)

Suhasini, M.; Sailatha, E.; Gunasekaran, S.; Ramkumaar, G. R.

2015-04-01

A systematic vibrational spectroscopic assignment and analysis of Carbamazepine has been carried out by using FT-IR, FT-Raman and UV spectral data. The vibrational analysis were aided by electronic structure calculations - ab initio (RHF) and hybrid density functional methods (B3LYP) performed with standard basis set 6-31G(d,p). Molecular equilibrium geometries, electronic energies, natural bond order analysis, harmonic vibrational frequencies and IR intensities have been computed. A detailed interpretation of the vibrational spectra of the molecule has been made on the basis of the calculated Potential Energy Distribution (PED) by VEDA program. UV-visible spectrum of the compound was also recorded and the electronic properties, such as HOMO and LUMO energies and λmax were determined by HF/6-311++G(d,p) Time-Dependent method. The thermodynamic functions of the title molecule were also performed using the RHF and DFT methods. The restricted Hartree-Fock and density functional theory-based nuclear magnetic resonance (NMR) calculation procedure was also performed, and it was used for assigning the 13C and 1H NMR chemical shifts of Carbamazepine.

Invisible ink mark detection in the visible spectrum using absorption difference.

PubMed

Lee, Joong; Kong, Seong G; Kang, Tae-Yi; Kim, Byounghyun; Jeon, Oc-Yeub

2014-03-01

One of popular techniques in gambling fraud involves the use of invisible ink marks printed on the back surface of playing cards. Such covert patterns are transparent in the visible spectrum and therefore invisible to unaided human eyes. Invisible patterns can be made visible with ultraviolet (UV) illumination or a CCD camera installed with an infrared (IR) filter depending on the type of ink materials used. Cheating gamers often wear contact lenses or eyeglasses made of IR or UV filters to recognize the secret marks on the playing cards. This paper presents an image processing technique to reveal invisible ink patterns in the visible spectrum without the aid of special equipment such as UV lighting or IR filters. A printed invisible ink pattern leaves a thin coating on the surface with different refractive index for different wavelengths of light, which results in color dispersion or absorption difference. The proposed method finds the differences of color components caused by absorption difference to detect invisible ink patterns on the surface. Experiment results show that the proposed scheme is effective for both UV-active and IR-active invisible ink materials. Copyright © 2014 Elsevier Ireland Ltd. All rights reserved.

Photochemistry of Fe:H2O Adducts in Argon Matrixes: A Combined Experimental and Theoretical Study in the Mid-IR and UV-Visible Regions.

PubMed

Deguin, Vincent; Mascetti, Joëlle; Simon, Aude; Ben Amor, Nadia; Aupetit, Christian; Latournerie, Sandra; Noble, Jennifer A

2018-01-18

The photochemistry of Fe:H 2 O adducts is of interest in fields as diverse as catalysis and astrochemistry. Industrially, iron can be used as a catalyst to convert H 2 O to H 2 , whereas in the interstellar medium it may be an important component of dust grains, influencing the chemistry on their icy surfaces. This study consisted of the deposition and spectral characterization of binary systems of atomic iron with H 2 O in cryogenic argon matrixes. In this way, we were able to obtain information about the interaction of the two species; we observed the formation of adducts of iron monomers and dimers with water molecules in the mid-IR and UV-visible spectral domains. Upon irradiation with a UV radiation source, the iron species were inserted into the water molecules to form HFeOH and HFe 2 OH, leading in some cases to the formation of FeO possibly accompanied by the production of H 2 . DFT and correlated multireference wave function calculations confirmed our attributions. This combination of IR and UV-visible spectroscopy with theoretical calculations allowed us to determine, for the first time, the spectral characteristics of iron adducts and their photoproducts in the UV-visible and in the OH stretching region of the mid-IR domain.

DFT modeling, UV-Vis and IR spectroscopic study of acetylacetone-modified zirconia sol-gel materials.

PubMed

Georgieva, Ivelina; Danchova, Nina; Gutzov, Stoyan; Trendafilova, Natasha

2012-06-01

Theoretical and spectroscopic studies of a series of monomeric and dimeric complexes formed through the modification of a zirconium butoxide precursor with acetylacetone and subsequent hydrolysis and/or condensation have been performed by applying DFT/B3LYP/6-31++G(d) and highly accurate RI-ADC(2) methods as well as IR and UV-Vis transmittance and diffuse reflectance spectroscopies. Based on DFT model calculations and simulated and experimental UV-Vis and IR spectra of all the studied structures, the most probable building units of the Zr(IV)-AcAc gel were predicted: the dimeric double hydroxo-bridged complex Zr(2)(AcAc)(2)(OH)(4)(OH)(2br) 9 and the monooxo-bridged complex Zr(2)(AcAc)(2)(OH)(4)O(br)·2H(2)O 12. In both structures, the two AcAc ligands are coordinated to one Zr atom. It was shown that building units 9 and 12 determine the photophysical and vibrational properties of the gel material. The observed UV-Vis and IR spectra of Zr(IV)-AcAc gel were interpreted and a relation between the spectroscopic and structural data was derived. The observed UV-Vis bands at 315 nm and 298/288 nm were assigned to partial ligand-metal transitions and to intra-/inter-AcAc ligand transitions, respectively.

GAMA/H-ATLAS: common star formation rate indicators and their dependence on galaxy physical parameters

NASA Astrophysics Data System (ADS)

Wang, L.; Norberg, P.; Gunawardhana, M. L. P.; Heinis, S.; Baldry, I. K.; Bland-Hawthorn, J.; Bourne, N.; Brough, S.; Brown, M. J. I.; Cluver, M. E.; Cooray, A.; da Cunha, E.; Driver, S. P.; Dunne, L.; Dye, S.; Eales, S.; Grootes, M. W.; Holwerda, B. W.; Hopkins, A. M.; Ibar, E.; Ivison, R.; Lacey, C.; Lara-Lopez, M. A.; Loveday, J.; Maddox, S. J.; Michałowski, M. J.; Oteo, I.; Owers, M. S.; Popescu, C. C.; Smith, D. J. B.; Taylor, E. N.; Tuffs, R. J.; van der Werf, P.

2016-09-01

We compare common star formation rate (SFR) indicators in the local Universe in the Galaxy and Mass Assembly (GAMA) equatorial fields (˜160 deg2), using ultraviolet (UV) photometry from GALEX, far-infrared and sub-millimetre (sub-mm) photometry from Herschel Astrophysical Terahertz Large Area Survey, and Hα spectroscopy from the GAMA survey. With a high-quality sample of 745 galaxies (median redshift = 0.08), we consider three SFR tracers: UV luminosity corrected for dust attenuation using the UV spectral slope β (SFRUV, corr), Hα line luminosity corrected for dust using the Balmer decrement (BD) (SFRH α, corr), and the combination of UV and infrared (IR) emission (SFRUV + IR). We demonstrate that SFRUV, corr can be reconciled with the other two tracers after applying attenuation corrections by calibrating Infrared excess (IRX; I.e. the IR to UV luminosity ratio) and attenuation in the Hα (derived from BD) against β. However, β, on its own, is very unlikely to be a reliable attenuation indicator. We find that attenuation correction factors depend on parameters such as stellar mass (M*), z and dust temperature (Tdust), but not on Hα equivalent width or Sérsic index. Due to the large scatter in the IRX versus β correlation, when compared to SFRUV + IR, the β-corrected SFRUV, corr exhibits systematic deviations as a function of IRX, BD and Tdust.

Spectroscopic and DFT studies of bis-3-hydroxypyridinium and bis-3-hydroxymethylpyridinium dibromides with tetramethylene linker

NASA Astrophysics Data System (ADS)

Komasa, Anna

2018-01-01

Experimental and theoretical IR, Raman, UV-Vis, 1H and 13C NMR spectra of 1,4-di(3-hydroxypyridinium)butane dibromide and 1,4-di(3-hydroxymethylpyridinium)butane dibromide were obtained and analyzed. Optimized geometrical structures of the studied compounds were calculated by B3LYP method using 6-311++G(d,p) basis set and employed to determine the theoretical wavenumbers and intensities of IR and Raman spectra. The frequency assignments were supported by the potential energy distribution (PED) analysis. The significant role of the intermolecular interactions and the hydrogen bond was revealed on the basis of IR spectra. The calculated GIAO/B3LYP/6-311++G(d,p) isotropic magnetic shielding constants were used to predict the 1H and 13C chemical shifts for the optimized structures. Accuracy of the prediction of 1H and 13C chemical shifts was significantly improved by a simulation of the solvent in calculations. On the basis of UV-Vis spectra the acid-base equilibrium in the water solution of 1,4-di(3-hydroxypyridinium)butane dibromide was found.

Fusion of Ultraviolet-Visible and Infrared Transient Absorption Spectroscopy Data to Model Ultrafast Photoisomerization.

PubMed

Debus, Bruno; Orio, Maylis; Rehault, Julien; Burdzinski, Gotard; Ruckebusch, Cyril; Sliwa, Michel

2017-08-03

Ultrafast photoisomerization reactions generally start at a higher excited state with excess of internal vibrational energy and occur via conical intersections. This leads to ultrafast dynamics which are difficult to investigate with a single transient absorption spectroscopy technique, be it in the ultraviolet-visible (UV-vis) or infrared (IR) domain. On one hand, the information available in the UV-vis domain is limited as only slight spectral changes are observed for different isomers. On the other hand, the interpretation of vibrational spectra is strongly hindered by intramolecular relaxation and vibrational cooling. These limitations can be circumvented by fusing UV-vis and IR transient absorption spectroscopy data in a multiset multivariate curve resolution analysis. We apply this approach to describe the spectrodynamics of the ultrafast cis-trans photoisomerization around the C-N double bond observed for aromatic Schiff bases. Twisted intermediate states could be elucidated, and isomerization was shown to occur through a continuous complete rotation. More broadly, data fusion can be used to rationalize a vast range of ultrafast photoisomerization processes of interest in photochemistry.

Spectroscopic characteristic (FT-IR, FT-Raman, UV, 1H and 13C NMR), theoretical calculations and biological activity of alkali metal homovanillates

NASA Astrophysics Data System (ADS)

Samsonowicz, M.; Kowczyk-Sadowy, M.; Piekut, J.; Regulska, E.; Lewandowski, W.

2016-04-01

The structural and vibrational properties of lithium, sodium, potassium, rubidium and cesium homovanillates were investigated in this paper. Supplementary molecular spectroscopic methods such as: FT-IR, FT-Raman in the solid phase, UV and NMR were applied. The geometrical parameters and energies were obtained from density functional theory (DFT) B3LYP method with 6-311++G** basis set calculations. The geometry of the molecule was fully optimized, vibrational spectra were calculated and fundamental vibrations were assigned. Geometric and magnetic aromaticity indices, atomic charges, dipole moments, HOMO and LUMO energies were also calculated. The microbial activity of investigated compounds was tested against Bacillus subtilis (BS), Pseudomonas aeruginosa (PA), Escherichia coli (EC), Staphylococcus aureus (SA) and Candida albicans (CA). The relationship between the molecular structure of tested compounds and their antimicrobial activity was studied. The principal component analysis (PCA) was applied in order to attempt to distinguish the biological activities of these compounds according to selected band wavenumbers. Obtained data show that the FT-IR spectra can be a rapid and reliable analytical tool and a good source of information for the quantitative analysis of the relationship between the molecular structure of the compound and its biological activity.

FT-IR, FT-Raman and UV-visible spectra of potassium 3-furoyltrifluoroborate salt

NASA Astrophysics Data System (ADS)

Iramain, Maximiliano A.; Davies, Lilian; Brandán, Silvia Antonia

2018-04-01

The potassium 3-furoyltrifluoroborate salt has been experimentally characterized by means of FT-IR, FT-Raman and UV-Visible spectroscopies. Here, the predicted FT-IR, FT-Raman and UV-visible spectra by using theoretical B3LYP/6-31G* and 6-311++G** calculations show very good correlations with the corresponding experimental ones. The solvation energies were predicted by using both levels of calculations. The NBO analyses reveal the high stability of the salt by using the B3LYP/6-31G* level of theory while the AIM studies evidence the ionic characteristics of the salt in both media. The strong blue colour observed on the K atom by using the molecular electrostatic potential mapped suggests that this region act as typical electrophilic site. The gap values have revealed that the salt in gas phase is more reactive than in solution, as was reported in the literature while, the F13⋯H6 interaction together with the Ksbnd O bond observed by the studies of their charges could probably modulate the reactivities of this salt in aqueous solution. The force fields were computed with the SQMFF methodology and the Molvib program to perform the complete vibrational analysis. Then, the 39 vibration normal modes classified as 26 A'+ 13 A″ were completely assigned and their force constants are also reported.

Study binding of Al-curcumin complex to ds-DNA, monitoring by multispectroscopic and voltammetric techniques

NASA Astrophysics Data System (ADS)

Ahmadi, F.; Alizadeh, A. A.; Shahabadi, N.; Rahimi-Nasrabadi, M.

2011-09-01

In this work a complex of Al 3+ with curcumin ([Al(curcumin) (EtOH) 2](NO 3) 2) was synthesized and characterized by UV-vis, FT-IR, elemental analysis and spectrophotometric titration techniques. The mole ratio plot revealed a 1:1 complex between Al 3+ and curcumin in solution. For binding studies of this complex to calf thymus-DNA various methods such as: UV-vis, fluorescence, circular dichroism (CD), FT-IR spectroscopy and cyclic voltammetry were used. The intrinsic binding constant of ACC with DNA at 25 °C was calculated by UV-vis and cyclic voltammetry as 2.1 × 10 4 and 2.6 × 10 4, respectively. The thermodynamic studies showed that the reaction is enthalpy and entropy favored. The CD results showed that only the Δ-ACC interacts with DNA and the Δ-ACC form has not any tendency to interact with DNA, also the pure curcumin has not any stereoselective interaction with CT-DNA. Fluorimetric studies showed that fluorescence enhancement was initiated by a static process in the ground state. The cyclic voltammetry showed that ACC interact with DNA with a binding site size of 2. From the FT-IR we concluded that the Δ-ACC interacts with DNA via partial electrostatic and minor groove binding. In comparison with previous works it was concluded that curcumin significantly reduced the affinity of Al 3+ to the DNA.

Synthesis, spectroscopic (UV-Vis, FT-IR and NMR), single crystal XRD of 3,5-diethyl -2,6-di(thiophen-2-yl)piperidin-4-on-1-ium picrate: A comprehensive experimental and computational study

NASA Astrophysics Data System (ADS)

Arockia doss, M.; Rajarajan, G.; Thanikachalam, V.; Selvanayagam, S.; Sridhar, B.

2017-01-01

A piperidin-4-one containing picrate 3,5-diethyl -2,6-di(thiophen-2-yl)piperidin-4-on-1-ium picrate [3,5-DPPP] was synthesized. The molecular structure of 3,5-DPPP was confirmed by FT-IR, NMR, Uv-Vis, single crystal XRD analysis and DFT and HF methods with 6-31G(d,p) basis set. The XRD data confirm the transfer of protons from picric acid (O2) to piperidin-4-one ring (N1). The 3,5-DPPP compound is stabilized by the presence of intermolecular and intramolecular hydrogen bonds (N-H⋯O, C-H⋯S and C-H⋯O). Density functional theory and HF calculations have been used widely for calculating a wide variety of molecular properties such as optimized structure, FT-IR and Uv-Vis spectra, and provided reliable results which are in agreement with experimental data. The charge density data have been used to understand the properties of molecular systems. Furthermore, several quantum chemical insights have been obtained in the form of the total and partial density of states, the HOMO-LUMO energy gap and electrostatic potential map etc. In addition, the polarizability and first hyperpolarizability were calculated to show the potential applications of 3,5-DPPP in nonlinear optics.

Spectroscopy for Industrial Applications: High-Temperature Processes

NASA Astrophysics Data System (ADS)

Fateev, Alexander; Grosch, Helge; Clausen, Sonnik; Barton, Emma J.; Yurchenko, Sergei N.; Tennyson, Jonathan

2014-06-01

The continuous development of the spectroscopic databases brings new perspectives in the environmental and industrial on-line process control, monitoring and stimulates further optical sensor developments. This is because no calibration gases are needed and, in general, temperature-dependent spectral absorption features gases of interest for a specific instrument can in principle be calculated by knowing only the gas temperature and pressure in the process under investigation/monitoring. The latest HITRAN-2012 database contains IR/UV spectral data for 47 molecules and it is still growing. However use of HITRAN is limited to low-temperature processes (< 400 K) and therefor can be used for absorption spectra calculations at limited temperature/pressure ranges. For higher temperatures, the HITEMP-2010 database is available. Only a few molecules CO2, H2O, CO and NO are those of interest for e.g. various combustion and astronomical applications are included. In the recent few years, several efforts towards a development of hot line lists have been made; those have been implemented in the latest HITRAN2012 database1. High-resolution absorption measurements of NH3 (IR, 0.1 cm-1) and phenol (UV, 0.019 nm) on a flow gas cell2 up to 800 K are presented. Molecules are of great interest in various high-temperature environments including exoplanets, combustion and gasification. Measured NH3 hot lines have been assigned and spectra have been compared with that obtained by calculations based on the BYTe hot line list1. High-temperature NH3 absorption spectra have been used in the analysis of in situ high-resolution IR absorption measurements on the producer gas in low-temperature gasification process on a large scale. High-resolution UV temperature-dependent absorption cross-sections of phenol are reported for the first time. All UV data have been calibrated by relevant GC/MS measurements. Use of the data is demonstrated by the analysis of in situ UV absorption measurements on a small-scale low-temperature gasifier. A comparison between in situ, gas extraction and conventional gas sampling measurements is presented. Overall the presentation shows an example of successful industrial and academic partnerships within the framework of national and international ongoing projects.

Proteolytically-induced changes of secondary structural protein conformation of bovine serum albumin monitored by Fourier transform infrared (FT-IR) and UV-circular dichroism spectroscopy

NASA Astrophysics Data System (ADS)

Güler, Günnur; Vorob'ev, Mikhail M.; Vogel, Vitali; Mäntele, Werner

2016-05-01

Enzymatically-induced degradation of bovine serum albumin (BSA) by serine proteases (trypsin and α-chymotrypsin) in various concentrations was monitored by means of Fourier transform infrared (FT-IR) and ultraviolet circular dichroism (UV-CD) spectroscopy. In this study, the applicability of both spectroscopies to monitor the proteolysis process in real time has been proven, by tracking the spectral changes together with secondary structure analysis of BSA as proteolysis proceeds. On the basis of the FTIR spectra and the changes in the amide I band region, we suggest the progression of proteolysis process via conversion of α-helices (1654 cm- 1) into unordered structures and an increase in the concentration of free carboxylates (absorption of 1593 and 1402 cm- 1). For the first time, the correlation between the degree of hydrolysis and the concentration of carboxylic groups measured by FTIR spectroscopy was revealed as well. The far UV-CD spectra together with their secondary structure analysis suggest that the α-helical content decreases concomitant with an increase in the unordered structure. Both spectroscopic techniques also demonstrate that there are similar but less spectral changes of BSA for the trypsin attack than for α-chymotrypsin although the substrate/enzyme ratio is taken the same.

FT-Raman, FT-IR and UV-visible spectral investigations and ab initio computations of anti-epileptic drug: vigabatrin.

PubMed

Edwin, Bismi; Joe, I Hubert

2013-10-01

Vibrational analysis of anti-epileptic drug vigabatrin, a structural GABA analog was carried out using NIR FT-Raman and FTIR spectroscopic techniques. The equilibrium geometry, various bonding features and harmonic vibrational wavenumbers were studied using density functional theory method. The detailed interpretation of the vibrational spectra has been carried out with the aid of VEDA.4 program. Vibrational spectra, natural bond orbital analysis and optimized molecular structure show clear evidence for the effect of electron charge transfer on the activity of the molecule. Predicted electronic absorption spectrum from TD-DFT calculation has been compared with the UV-vis spectrum. The Mulliken population analysis on atomic charges and the HOMO-LUMO energy were also calculated. Good consistency is found between the calculated results and experimental data for the electronic absorption as well as IR and Raman spectra. The blue-shifting of the C-C stretching wavenumber reveals that the vinyl group is actively involved in the conjugation path. The NBO analysis confirms the occurrence of intramolecular hyperconjugative interactions resulting in ICT causing stabilization of the system. Copyright © 2013 Elsevier B.V. All rights reserved.

Calculation of UV, IR, and NMR Spectra of Diethyl 2,2'-[(1,1'-Biphenyl)-4,4'-Diylbis(Azanediyl)]Diacetate

NASA Astrophysics Data System (ADS)

Almodarresiyeh, H. A.; Shahab, S. N.; Zelenkovsky, V. M.; Ariko, N. G.; Filippovich, L. N.; Agabekov, V. E.

2014-03-01

The new substance diethyl 2,2'-[(1,1'-biphenyl)-4,4'-diylbis(azanediyl)]diacetate (M13) was modeled using the Hartree-Fock and density functional theory methods and then synthesized. The electronic absorption spectrum of M13 in dimethylformamide solution was calculated. The UV, IR, and NMR spectra of M13 were presented.

Quasi-simultaneous observations of BL Lac object Mrk 501 in X-ray, UV, visible, IR, and radio frequencies

NASA Technical Reports Server (NTRS)

Kondo, Y.; Worrall, D. M.; Oke, J. B.; Yee, H. K. C.; Neugebauer, G.; Matthews, K.; Feldman, P. A.; Mushotzky, R. F.; Hackney, R. L.; Hackney, K. R. H.

1981-01-01

Observations in the X-ray, UV, visible, IR and radio regions of the BL Lac object Mrk 501 made over the course of two months are reported. The measurements were made with the A2 experiment on HEAO 1 (X-ray), the SWP and LWR cameras on IUE (UV), the 5-m Hale telescope (visible), the 2.5-m telescope at Mount Wilson (IR), the NRAO 92-m radio telescope at Green Bank (4750 MHz) and the 46-m radio telescope at the Algonquin Observatory (10275 and 10650 MHz). The quasi-simultaneously observed spectral slope is found to be positive and continuous from the X-ray to the UV, but to gradually flatten and possibly turn down from the mid-UV to the visible; the optical-radio emission cannot be accounted for by a single power law. The total spectrum is shown to be compatible with a synchrotron self-Compton emission mechanism, while the spectrum from the visible to the X-ray is consistent with synchrotron radiation or inverse-Compton scattering by a hot thermal electron cloud. The continuity of the spectrum from the UV to the X-ray is noted to imply a total luminosity greater than previous estimates by a factor of 3-4.

Total Defense + Repair: A Novel Concept in Solar Protection and Skin Rejuvenation.

PubMed

McDaniel, David H; Hamzavi, Iltefat H; Zeichner, Joshua A; Fabi, Sabrina G; Bucay, Vivian W; Harper, Julie C; Comstock, Jody A; Makino, Elizabeth T; Mehta, Rahul C; Vega, Virginia L

2015-07-01

For more than a century, solar radiation has been known to contribute significantly to the extrinsic aging of skin. Until recently, this was almost exclusively attributed to the photodamage caused by ultraviolet (UV) light. However, a growing body of evidence now indicates that both infrared (IR) and visible light may also contribute to extrinsic skin aging. Infrared radiation, comprised of IR-A, IR-B, and IR-C, accounts for 54.3% of the total solar radiation reaching the skin. Studies have shown that IR radiation is also responsible for skin aging. Thus, IR-A radiation regulates hundreds of genes in skin, with roles in extracellular matrix (ECM) homeostasis regulation, apoptosis, cell growth, and stress responses. IR-B and IR-C radiation are primarily responsible for the increase in skin temperature associated with solar exposure, and are implicated in heat-related skin destruction of collagen and elastin, which is characterized by an increase in the expression of matrix metalloproteinases (MMPs). The contribution of visible light to photoaging is less well understood; however, some preliminary indication associates visible light with the upregulation of MMPs' expression, DNA damage, and keratinocyte proliferation. Interestingly, the common denominator that links skin damage to the different solar wavelengths is the enhanced production of reactive molecule species (RMS) and therewith increased oxidative stress. SkinMedica® Total Defense + Repair (TD+R; SkinMedica Inc., an Allergan company, Irvine, CA) is a "superscreen," which combines broad spectrum UV protection with a unique blend of antioxidants (SOL-IR Advanced Antioxidant Complex™) that provide protection from IR radiation while promoting skin repair. Preclinical studies have indicated that TD+R SPF34 prevents the formation of UV-induced sunburn cells and cyclobutane pyrimidine dimers while preserving or improving the expression of ECM genes. In addition, it prevents IR-A-triggered fragmentation of elastin fibers and expression of MMP-1. Initial clinical studies indicate that TDR+R SPF34 reduces the increase in surface temperature seen with IR radiation. A significant improvement in the appearance of lines and wrinkles was reported as early as week 2 in patients using TDR+R SPF34. In summary, we observed that the unique blend of antioxidants present in TD+R acts in harmony with SPF active ingredients, expanding solar protection beyond UV radiation and counterbalancing the deleterious effects of free radicals on skin cells by promoting endogenous repair.

Synthesis and spectral studies of platinum metal complexes of benzoin thiosemicarbazone

NASA Astrophysics Data System (ADS)

Offiong, Offiong E.

1994-11-01

The platinum metal chelates of benzoin thiosemicarbazone obtained with Ru(III), Rh(III), Ir(III), Pd(II) and Pt(II) were prepared from their corresponding halide salts. The complexes were characterized by elemental analysis, conductance measurement, IR, Raman, 1H-NMR, 13C-NMR and UV-visible spectra studies. Various ligand field parameters and nephelauxetic parameters were also calculated. The mode of bonding and the geometry of the ligand environment around the metal ion have been discussed in the light of the available data obtained. Complexes of Ru(III), Rh(III) and Ir(III) are six-coordinate octahedral, while Pd(II) and Pt(II) halide complexes are four-coordinated with halides bridging.

Selective bond breaking mediated by state specific vibrational excitation in model HOD molecule through optimized femtosecond IR pulse: a simulated annealing based approach.

PubMed

Shandilya, Bhavesh K; Sen, Shrabani; Sahoo, Tapas; Talukder, Srijeeta; Chaudhury, Pinaki; Adhikari, Satrajit

2013-07-21

The selective control of O-H/O-D bond dissociation in reduced dimensionality model of HOD molecule has been explored through IR+UV femtosecond pulses. The IR pulse has been optimized using simulated annealing stochastic approach to maximize population of a desired low quanta vibrational state. Since those vibrational wavefunctions of the ground electronic states are preferentially localized either along the O-H or O-D mode, the femtosecond UV pulse is used only to transfer vibrationally excited molecule to the repulsive upper surface to cleave specific bond, O-H or O-D. While transferring from the ground electronic state to the repulsive one, the optimization of the UV pulse is not necessarily required except specific case. The results so obtained are analyzed with respect to time integrated flux along with contours of time evolution of probability density on excited potential energy surface. After preferential excitation from [line]0, 0> ([line]m, n> stands for the state having m and n quanta of excitations in O-H and O-D mode, respectively) vibrational level of the ground electronic state to its specific low quanta vibrational state ([line]1, 0> or [line]0, 1> or [line]2, 0> or [line]0, 2>) by using optimized IR pulse, the dissociation of O-D or O-H bond through the excited potential energy surface by UV laser pulse appears quite high namely, 88% (O-H ; [line]1, 0>) or 58% (O-D ; [line]0, 1>) or 85% (O-H ; [line]2, 0>) or 59% (O-D ; [line]0, 2>). Such selectivity of the bond breaking by UV pulse (if required, optimized) together with optimized IR one is encouraging compared to the normal pulses.

Solar Variability from 240 to 1750 nm in Terms of Faculae Brightening and Sunspot Darkening from SCIAMACHY

NASA Astrophysics Data System (ADS)

Pagaran, J.; Weber, M.; Burrows, J.

2009-08-01

The change of spectral decomposition of the total radiative output on various timescales of solar magnetic activity is of large interest to terrestrial and solar-stellar atmosphere studies. Starting in 2002, SCIAMACHY was the first satellite instrument to observe daily solar spectral irradiance (SSI) continuously from 230 nm (UV) to 1750 nm (near-infrared; near-IR). In order to address the question of how much UV, visible (vis), and IR spectral regions change on 27 day and 11 year timescales, we parameterize short-term SSI variations in terms of faculae brightening (Mg II index) and sunspot darkening (photometric sunspot index) proxies. Although spectral variations above 300 nm are below 1% and, therefore, well below the accuracy of absolute radiometric calibration, relative accuracy for short-term changes is shown to be in the per mill range. This enables us to derive short-term spectral irradiance variations from the UV to the near-IR. During Halloween solar storm in 2003 with a record high sunspot area, we observe a reduction of 0.3% in the near-IR to 0.5% in the vis and near-UV. This is consistent with a 0.4% reduction in total solar irradiance (TSI). Over an entire 11 year solar cycle, SSI variability covering simultaneously the UV, vis, and IR spectral regions have not been directly observed so far. Using variations of solar proxies over solar cycle 23, solar cycle spectral variations have been estimated using scaling factors that best matched short-term variations of SCIAMACHY. In the 300-400 nm region, which strongly contributes to TSI solar cycle change, a contribution of 34% is derived from SCIAMACHY observations, which is lower than the reported values from SUSIM satellite data and the empirical SATIRE model. The total UV contribution (below 400 nm) to TSI solar cycle variations is estimated to be 55%.

SOLAR VARIABILITY FROM 240 TO 1750 nm IN TERMS OF FACULAE BRIGHTENING AND SUNSPOT DARKENING FROM SCIAMACHY

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pagaran, J.; Weber, M.; Burrows, J.

2009-08-01

The change of spectral decomposition of the total radiative output on various timescales of solar magnetic activity is of large interest to terrestrial and solar-stellar atmosphere studies. Starting in 2002, SCIAMACHY was the first satellite instrument to observe daily solar spectral irradiance (SSI) continuously from 230 nm (UV) to 1750 nm (near-infrared; near-IR). In order to address the question of how much UV, visible (vis), and IR spectral regions change on 27 day and 11 year timescales, we parameterize short-term SSI variations in terms of faculae brightening (Mg II index) and sunspot darkening (photometric sunspot index) proxies. Although spectral variationsmore » above 300 nm are below 1% and, therefore, well below the accuracy of absolute radiometric calibration, relative accuracy for short-term changes is shown to be in the per mill range. This enables us to derive short-term spectral irradiance variations from the UV to the near-IR. During Halloween solar storm in 2003 with a record high sunspot area, we observe a reduction of 0.3% in the near-IR to 0.5% in the vis and near-UV. This is consistent with a 0.4% reduction in total solar irradiance (TSI). Over an entire 11 year solar cycle, SSI variability covering simultaneously the UV, vis, and IR spectral regions have not been directly observed so far. Using variations of solar proxies over solar cycle 23, solar cycle spectral variations have been estimated using scaling factors that best matched short-term variations of SCIAMACHY. In the 300-400 nm region, which strongly contributes to TSI solar cycle change, a contribution of 34% is derived from SCIAMACHY observations, which is lower than the reported values from SUSIM satellite data and the empirical SATIRE model. The total UV contribution (below 400 nm) to TSI solar cycle variations is estimated to be 55%.« less

Synthesis, structural characterization, antimicrobial activities and theoretical investigations of some 4-(4-aminophenylsulfonyl) phenylimino) methyl)-4-(aryldiazenyl) phenol

NASA Astrophysics Data System (ADS)

Ghasemian, Motaleb; Kakanejadifard, Ali; Karami, Tahereh

2016-11-01

The azo-azomethine dyes with a different substitution have been designed from the reaction of 4,4‧-diaminodiphenyl sulfone with 2-hydroxy-5-(aryldiazenyl)benzaldehyde. The compounds have been characterized by elemental analysis, Mass, IR, UV-Vis, TGA-DTA and NMR spectroscopy. The solvatochromism behaviors, effects of substitution and pH on the electronic absorption spectra of dyes were evaluated. The in vitro antimicrobial activities were also screened for their potential for antibiotic activities by broth micro dilution method. Also, the optimum molecular geometries, molecular electrostatic potential (MEP), nucleus-independent chemical shift (NICS) and frontier molecular orbitals (FMO), vibrational spectra (IR) and electronic absorption (UV-Vis) spectra of the title compounds have been investigated with the help of DFT and TDDFT methods with 6-311 ++G(d,p) basis sets and PCM calculations. The results of the calculations show excellent agreement with the experimental value.

Synthesis, spectral and quantum chemical studies on NO-chelating sulfamonomethoxine-cyclophosph(V)azane and its Er(III) complex.

PubMed

Alaghaz, Abdel-Nasser M A; Ammar, Reda A A; Koehler, Gottfried; Wolschann, Karl Peter; El-Gogary, Tarek M

2014-07-15

Computational studies have been carried out at the DFT-B3LYP/6-31G(d) level of theory on the structural and spectroscopic properties of novel ethane-1,2-diol-dichlorocyclophosph(V)azane of sulfamonomethoxine (L), and its binuclear Er(III) complex. Different tautomers of the ligand were optimized at the ab initio DFT level. Keto-form structure is about 15.8 kcal/mol more stable than the enol form (taking zpe correction into account). Simulated IR frequencies were scaled and compared with that experimentally measured. TD-DFT method was used to compute the UV-VIS spectra which show good agreement with measured electronic spectra. The structures of the novel isolated products are proposed based on elemental analyses, IR, UV-VIS, (1)H NMR, (31)P NMR, SEM, XRD spectra, effective magnetic susceptibility measurements and thermogravimetric analysis (TGA). Copyright © 2014 Elsevier B.V. All rights reserved.

Theoretical and experimental studies of 3β-acetoxy-5α-cholestan-6-one oxime

NASA Astrophysics Data System (ADS)

Khan, Azhar U.; Avecillia, Fernando; Malik, Nazia; Khan, Md. Shahzad; Khan, Mohd Shahid; Mushtaque, Md.

2016-10-01

Steroidal oxime (3β-acetoxy-5α-cholestan- 6-one oxime) has been synthesized using microwave-induced reaction in 3.5 min using saturated steroidal ketone and aqueous hydroxylamine hydrochloride in ethanol. The structure of the compound was elucidated by UV, IR, 1H NMR and X-ray single crystal structure. The computational quantum chemical studies like, IR, UV analysis were performed by density functional theory (DFT) at Becke-3-Lee-Yang-Parr(B3LYP) exchange-correlation functional in combination with 6-31++G(d,p) basis sets. The harmonic vibrational frequencies, the optimized geometric parameters have been interpreted and compared with experimental values. Theoretical wavelength at 214.88 cm-1 correspond to the experimental value 214.0 cm-1. The nature of this transition is n → π*. The theoretical results are in good agreement with experiment results.

Variable extinction in HD 45677 and the evolution of dust grains in pre-main-sequence disks

NASA Technical Reports Server (NTRS)

Sitko, Michael L.; Halbedel, Elaine M.; Lawrence, Geoffrey F.; Smith, J. Allyn; Yanow, Ken

1994-01-01

Changes in the UV extinction and IR emission were sought in the Herbig Ae/Be star candidate HD 45677 (= FS CMa) by comparing UV, optical, and IR observations made approximately 10 yr apart. HD 45677 varied significantly, becoming more than 50% brighter in the UV and optical than it was a decade ago. A comparison of the observations between epochs indicates that if the variations are due to changes in dust obscuration, the dust acts as a gray absorber into the near-IR and must be depleted in grains smaller than 1 micron. This is similar to the results obtained on the circumstellar disks of stars like Vega and Beta Pic, and suggests that radiation pressure may be responsible for the small-grain depletion. In addition, the total IR flux seems to have declined, indicating a decrease in the total mass of the dust envelope that contributes to the IR emission in this part of the spectrum. Due to the anomalous nature of the extinction, the use of normal extinction curves to deredden the spectral energy distributions of stars with circumstellar dust may lead to significant errors and should be used with great caution.

Synthesis and characterization of UV-absorbing fluorine-silicone acrylic resin polymer

NASA Astrophysics Data System (ADS)

Lei, Huibin; He, Deliang; Guo, Yanni; Tang, Yining; Huang, Houqiang

2018-06-01

A series of UV-absorbing fluorine-silicone acrylic resin polymers containing different amount of UV-absorbent were successfully prepared by solution polymerization, with 2-[3-(2H-Benzotriazol-2-yl)-4-hydroxyphenyl] ethyl methacrylate (BHEM), vinyltrimethoxysilane (VTMS) and hexafluorobutyl methacrylate (HFMA) as modifying monomers. The acrylic polymers and the coatings thereof were characterized by Fourier transform infrared spectrum (FT-IR), X-ray photoelectron spectroscopy (XPS), Ultraviolet-visible (UV-vis) absorption spectrum, thermogravimetric analysis (TGA), water contact angle (CA) and Xenon lamp artificial accelerated aging tests. Results indicated that the resin exhibited high UV absorption performance as well as good thermal stability. The hydrophobicity of the coatings was of great improvement because of the bonded fluorine and silicone. Meanwhile, the weather-resistance was promoted through preferably colligating the protective effects of BHEM, organic fluorine and silicone. Also, a fitting formula about the weatherability with the BMHE content was tentatively proposed.

SO2 in the middle atmosphere of Venus: IR measurements from Venera 15 and comparison to UV

NASA Technical Reports Server (NTRS)

Zasova, L. V.; Moroz, V. I.; Esposito, L. W.; Na, C. Y.

1992-01-01

Two sets of measurements of SO2 bands in the Venus spectra are presented and compared: IR spectra obtained on the USSR Venera 15 orbiter and UV spectra from the American Pioneer Venus orbiter and sounding rockets. The 40-mbar level was chosen as a reference level for comparison. The UV data are referred to this level. There are three SO2 bands in the infrared spectrum: at 519, 1150, and 1360 cm(exp -1). The levels of their formation in the atmosphere may differ significantly, by more than 10 km.

Low Temperature Film Growth of the Oxides of Zinc, Aluminum, and Vanadium (and Related Systems, Oxides of Gold and Germanium, Nitrides of Aluminum and Tungsten) by Reactive Sputter Deposition.

DTIC Science & Technology

1988-02-01

the optical behavior of the material in its preswitched, or A Perkin-Elmer Model 330 UV - Visible -IR double beam ,% spectrophotometer with a specular...S ~ * ." at.* U a * . a. *%~ ~9g 0 ~ --- a.. ’ a * ~ .r~vaa- *a,~ * ~ * ~****.,*a,* *** UV - Visible -IR Optical Behavior of Sputter Deposited Gee x...Films deposited in 0 to 60% Ar were nominally germania. However, transmission in the UV - visible , the strength of the 245nm defect center, the optical

Large-scale exact diagonalizations reveal low-momentum scales of nuclei

NASA Astrophysics Data System (ADS)

Forssén, C.; Carlsson, B. D.; Johansson, H. T.; Sääf, D.; Bansal, A.; Hagen, G.; Papenbrock, T.

2018-03-01

Ab initio methods aim to solve the nuclear many-body problem with controlled approximations. Virtually exact numerical solutions for realistic interactions can only be obtained for certain special cases such as few-nucleon systems. Here we extend the reach of exact diagonalization methods to handle model spaces with dimension exceeding 1010 on a single compute node. This allows us to perform no-core shell model (NCSM) calculations for 6Li in model spaces up to Nmax=22 and to reveal the 4He+d halo structure of this nucleus. Still, the use of a finite harmonic-oscillator basis implies truncations in both infrared (IR) and ultraviolet (UV) length scales. These truncations impose finite-size corrections on observables computed in this basis. We perform IR extrapolations of energies and radii computed in the NCSM and with the coupled-cluster method at several fixed UV cutoffs. It is shown that this strategy enables information gain also from data that is not fully UV converged. IR extrapolations improve the accuracy of relevant bound-state observables for a range of UV cutoffs, thus making them profitable tools. We relate the momentum scale that governs the exponential IR convergence to the threshold energy for the first open decay channel. Using large-scale NCSM calculations we numerically verify this small-momentum scale of finite nuclei.

FT-IR, UV-vis, 1H and 13C NMR spectra and the equilibrium structure of organic dye molecule disperse red 1 acrylate: a combined experimental and theoretical analysis.

PubMed

Cinar, Mehmet; Coruh, Ali; Karabacak, Mehmet

2011-12-01

This study reports the characterization of disperse red 1 acrylate compound by spectral techniques and quantum chemical calculations. The spectroscopic properties were analyzed by FT-IR, UV-vis, (1)H NMR and (13)C NMR techniques. FT-IR spectrum in solid state was recorded in the region 4000-400 cm(-1). The UV-vis absorption spectrum of the compound that dissolved in methanol was recorded in the range of 200-800 nm. The (1)H and (13)C NMR spectra were recorded in CDCl(3) solution. The structural and spectroscopic data of the molecule in the ground state were calculated using density functional theory (DFT) employing B3LYP exchange correlation and the 6-311++G(d,p) basis set. The vibrational wavenumbers were calculated and scaled values were compared with experimental FT-IR spectrum. A satisfactory consistency between the experimental and theoretical spectra was obtained and it shows that the hybrid DFT method is very useful in predicting accurate vibrational structure, especially for high-frequency region. The complete assignments were performed on the basis of the experimental results and total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method. Isotropic chemical shifts were calculated using the gauge-invariant atomic orbital (GIAO) method. A study on the electronic properties were performed by timedependent DFT (TD-DFT) and CIS(D) approach. To investigate non linear optical properties, the electric dipole moment μ, polarizability α, anisotropy of polarizability Δα and molecular first hyperpolarizability β were computed. The linear polarizabilities and first hyperpolarizabilities of the studied molecule indicate that the compound can be a good candidate of nonlinear optical materials. Copyright © 2011 Elsevier B.V. All rights reserved.

The structural and spectroscopic investigation of 2-chloro-3-methylquinoline by DFT method and UV-Vis, NMR and vibrational spectral techniques combined with molecular docking analysis

NASA Astrophysics Data System (ADS)

Kose, Etem; Atac, Ahmet; Bardak, Fehmi

2018-07-01

This study comprises the structural and spectroscopic evaluation of a quinoline derivative, 2-chloro-3-methylquinoline (2Cl3MQ), via UV-Vis, 1H and 13C NMR, FT-IR and FT-Raman techniques experimentally, theoretically with DFT and TD-DFT quantum chemical calculations at B3LYP/6-311++G (d, p) level of theory, and investigation of the in silico pharmaceutical potent of 2Cl3MQ in comparison to 2ClnMQ (n = 3,4,7,8,9,10) substituted quinolines. The experimental measurements were recorded as follows; UV-vis spectra were obtained in the range of 200-400 nm in the water and ethanol solvents. 1H and 13C NMR spectra were recorded in CDCl3. Vibrational spectra were obtained in the region of 4000-400 cm-1 and 3500-10 cm-1 for FT-IR and FT-Raman spectra, respectively. Structural and spectroscopic features obtained through theoretical evaluations include: electrostatic features, atomic charges and molecular electrostatic potential surface, the frontier molecular orbital characteristics, the density of states and their overlapping nature, the electronic transition properties, thermodynamical and nonlinear optical characteristics, and predicted UV-Vis, 1H and 13C NMR, FT-IR and FT-Raman spectra. Ligand-enzyme interactions of 2ClnMQ (n = 3,4,7,8,9,10) substituted quinolines with Malate Synthase from Mycobacterium Tuberculosis (MtbMS) were investigated via molecular docking. The role of position of methyl substitution on the inhibitor character of the ligands was discussed on the basis of noncovalent interaction profiles.

Dynamic Multivariate Accelerated Corrosion Test Protocol

DTIC Science & Technology

2014-10-01

atmospheric, accelerated, AA2024-T3, AA6061-T6, AA7075-T3, 1010 steel, AgCl, rare earth conversion coat, magnesium rich primer, polyurethane , Eyring, Monte...morphology and elemental analysis by scanning electron microscopy-energy dispersive spectroscopy (SEM-EDS) and electrochemical determinations of...in the FT-IR analysis; degradation of the components of the high performance polyurethane coatings exposed in the UV/ozone chamber were more

Ultraviolet Satellite Measurements of Volcanic Ash. Chapter 12

NASA Technical Reports Server (NTRS)

Carn, S. A.; Krotkov, N. A.

2016-01-01

Ultraviolet (UV) remote sensing of volcanic ash and other absorbing aerosols from space began with the launch of the first Total Ozone Mapping Spectrometer (TOMS) instrument in 1978. Subsequent UV satellite missions (TOMS, GOME, SCIAMACHY, OMI, GOME-2, OMPS) have extended UV ash measurements to the present, generating a unique multidecadal record. A UV Aerosol Index (UVAI) based on two near-UV wavelengths, equally applicable to multispectral (TOMS, DSCOVR) or hyperspectral (GOME, SCIAMACHY, OMI, GOME-2, OMPS) instruments, has been used to derive a unique absorbing aerosol climatology across multiple UV satellite missions. Advantages of UV ash measurements relative to infrared (IR) techniques include the ability to detect ash at any altitude (assuming no clouds), above clouds, and over bright surfaces, where visible and IR techniques may fail. Disadvantages include the daytime-only restriction and nonspecificity to silicate ash, since UV measurements are sensitive to any UV-absorbing aerosol, including smoke, desert dust, and pollution. However, simultaneous retrieval of sulfur dioxide (SO2) abundance and UVAI provides robust discrimination of volcanic clouds. Although the UVAI is only semiquantitative, it has proved successful at detecting and tracking volcanic ash clouds from many volcanic eruptions since 1978. NASA A-Train measurements since 2006 (eg, CALIOP) have provided much improved constraints on volcanic ash altitude, and also permit identification of aerosol type through sensor synergy. Quantitative UV retrievals of ash optical depth, effective particle size, and ash column mass are possible and require assumptions of ash refractive index, particle size distribution, and ash layer altitude. The lack of extensive ash refractive index data in the UV-visible and the effects of ash particle shape on retrievals introduce significant uncertainty in the retrieved parameters, although limited validation against IR ash retrievals has been successful. In this contribution, we review UV ash detection and retrieval techniques and provide examples of volcanic eruptions detected in the approx. 37 year data record.

UV photostability of insect repellents evaluated through Raman spectroscopy

NASA Astrophysics Data System (ADS)

Bório, Viviane G.; Fernandes, Adjaci U.; Silveira, Landulfo

2016-02-01

The use of insect repellents either indoors or at places with incidence of solar radiation has been common due to dengue epidemics in Brazil. The lack of studies on the photostability of these substances has motivated this study, where the main goal was to verify the photostability and photodegradation of some of the commercially insect repellents available under the simulated ultraviolet (UV) radiation, by evaluating the molecular changes using dispersive Raman spectroscopy (830 nm excitation). A laboratory-made chamber was used for irradiating the repellents, where UV-A + UV-B radiations (UV-A: 5.5 mW/cm2 and UV-B 1.5 mW/cm2) can be obtained. The chamber internal temperature did not exceed 31 °C during experiments. The compounds n,n-diethyl-m-toluamide (DEET), IR-3535, andiroba and citronella oils, used as active ingredients in insect repellents, and commercial formula containing DEET (14.5% in ethanol and isopropyl myristate) and IR-3535 (16% in carbopol) were continuously irradiated for 8 h. The Raman spectrum of each sample was obtained before and after UV exposure. The compounds and the commercial formula containing IR-3535 showed photo-stability when irradiated, since no changes in the peaks were found. The commercial formula containing DEET showed spectral decrease at 524, 690, 1003 and 1606 cm-1, assigned to the DEET, and increase at 884 cm-1, assigned to the ethanol. These results indicate that the excipient could influence the photostability of the active ingredient. The Raman spectroscopy can be suitable to monitor the photodegradation under UV irradiation rapidly and reliably.

Synthesis, spectroscopic (FT-IR, FT-Raman, NMR, UV-Visible), Fukui function, antimicrobial and molecular docking study of (E)-1-(3-bromobenzylidene)semicarbazide by DFT method

NASA Astrophysics Data System (ADS)

Raja, M.; Raj Muhamed, R.; Muthu, S.; Suresh, M.; Muthu, K.

2017-02-01

The title compound, (E)-1-(3-bromobenzylidene)semicarbazide (3BSC) was synthesized and characterized by FT-IR, FT-Raman, UV, 1HNMR and 13CNMR spectral analysis. The optimized molecular geometry, the vibrational wavenumbers, the infrared intensities and the Raman scattering activities were calculated by using density functional theory (DFT) B3LYP method with 6-311++G(d,p) basis set. The calculated HOMO and LUMO energies show that charge transfer within the molecule. Stability of the molecule arising from hyperconjugative interactions, charge delocalization have been analyzed using natural bond orbital analysis (NBO). The hyperpolarizability calculation reveals the present material has a reasonably good propensity for nonlinear optical activity. Molecular electrostatic potential (MEP) and Fukui functions were also performed. The thermodynamic properties (heat capacity, entropy, and enthalpy) of the 3BSC at different temperatures have been calculated. The biological applications of 3BSC have been screened for its antimicrobial activity and found to exhibit antifungal and antibacterial effects. In addition, the Molecular docking was also performed for the different receptors.

Synthesis, spectroscopic (FT-IR, FT-Raman, NMR, UV-Visible), NLO, NBO, HOMO-LUMO, Fukui function and molecular docking study of (E)-1-(5-bromo-2-hydroxybenzylidene)semicarbazide

NASA Astrophysics Data System (ADS)

Raja, M.; Raj Muhamed, R.; Muthu, S.; Suresh, M.

2017-08-01

The title compound, (E)-1-(5-bromo-2-hydroxybenzylidene)semicarbazide (15BHS) was synthesized and characterized by FT-IR, FT-Raman, UV, 1HNMR and 13CNMR spectral analysis. The optimized molecular geometry, the vibrational wavenumbers, the infrared intensities and the Raman scattering activities were calculated by using density functional theory(DFT) B3LYP method with 6-311++G(d,p) basis set. The detailed interpretation of the vibrational spectra has been carried out by VEDA program. The calculated HOMO and LUMO energies show that charge transfer within the molecule. Stability of the molecule arising from hyperconjugative interactions, charge delocalization have been analyzed using natural bond orbital analysis (NBO). The first order hyperpolarizability, Molecular electrostatic potential (MEP) and Fukui functions were also performed. To study the biological activity of the investigation molecule, molecular docking was done to identify the hydrogen bond lengths and binding energy with different antifungal proteins. The thermodynamic properties (heat capacity, entropy, and enthalpy) of the 15BHS at different temperatures have been calculated.

One Step Synthesis of NiO Nanoparticles via Solid-State Thermal Decomposition at Low-Temperature of Novel Aqua(2,9-dimethyl-1,10-phenanthroline)NiCl2 Complex

PubMed Central

Barakat, Assem; Al-Noaimi, Mousa; Suleiman, Mohammed; Aldwayyan, Abdullah S.; Hammouti, Belkheir; Ben Hadda, Taibi; Haddad, Salim F.; Boshaala, Ahmed; Warad, Ismail

2013-01-01

[NiCl2(C14H12N2)(H2O)] complex has been synthesized from nickel chloride hexahydrate (NiCl2·6H2O) and 2,9-dimethyl-1,10-phenanthroline (dmphen) as N,N-bidentate ligand. The synthesized complex was characterized by elemental analysis, infrared (IR) spectroscopy, ultraviolet-visible (UV-vis) spectroscopy and differential thermal/thermogravimetric analysis (TG/DTA). The complex was further confirmed by single crystal X-ray diffraction (XRD) as triclinic with space group P-1. The desired complex, subjected to thermal decomposition at low temperature of 400 ºC in an open atmosphere, revealed a novel and facile synthesis of pure NiO nanoparticles with uniform spherical particle; the structure of the NiO nanoparticles product was elucidated on the basis of Fourier transform infrared (FT-IR), UV-vis spectroscopy, TG/DTA, XRD, scanning electron microscopy (SEM), energy-dispersive X-ray spectrometry (EDXS) and transmission electron microscopy (TEM). PMID:24351867

Spectroscopic studies (FT-IR, FT-Raman, UV-Visible), normal co-ordinate analysis, first-order hyperpolarizability and HOMO, LUMO studies of 3,4-dichlorobenzophenone by using Density Functional Methods.

PubMed

Venkata Prasad, K; Samatha, K; Jagadeeswara Rao, D; Santhamma, C; Muthu, S; Mark Heron, B

2015-01-01

The vibrational frequencies of 3,4-dichlorobenzophenone (DCLBP) were obtained from the FT-IR and Raman spectral data, and evaluated based on the Density Functional Theory using the standard method B3LYP with 6-311+G(d,p) as the basis set. On the basis of potential energy distribution together with the normal-co-ordinate analysis and following the scaled quantum mechanical force methodology, the assignments for the various frequencies were described. The values of the electric dipole moment (μ) and the first-order hyperpolarizability (β) of the molecule were computed. The UV-absorption spectrum was also recorded to study the electronic transitions. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. The NBO analysis, to study the intramolecular hyperconjugative interactions, was carried out. Mulliken's net charges were evaluated. The MEP and thermodynamic properties were also calculated. The electron density-based local reactivity descriptor, such as Fukui functions, was calculated to explain the chemical selectivity or reactivity site in 3,4-dichlorobenzophenone. Copyright © 2015 Elsevier B.V. All rights reserved.

Experimental and theoretical studies of (FT-IR, FT-Raman, UV-Visible and DFT) 4-(6-methoxynaphthalen-2-yl) butan-2-one.

PubMed

Govindasamy, P; Gunasekaran, S

2015-01-01

In this work, the vibrational spectral analysis was carried out by using FT-Raman and FT-IR spectroscopy in the range 4000-50 cm(-1) and 4000-450 cm(-1) respectively for 4-(6-methoxynaphthalen-2-yl) butan-2-one (abbreviated as 4MNBO) molecule. Theoretical calculations were performed by density functional theory (DFT/B3LYP) method using 6-311G(d,p) and 6-311++G(d,p) basis sets. The difference between the observed and calculated wavenumber value of most of the fundamentals were very small. The complete vibrational assignments of wavenumbers were made on the basis of potential energy distribution (PED). The UV-Vis spectrum was recorded in the methanol solution. The energy, wavelength and oscillator's strength were calculated by Time Dependent Density Functional Theory (TD-DFT) and matched to the experimental findings. The intramolecular contacts have been interpreted using natural bond orbital (NBO) and natural localized molecular orbital (NLMO) analysis. Thermodynamic properties of 4MNBO at different temperature have been calculated. The molecular electrostatic potential surface (MESP) and Frontier molecular orbital's (FMO's) analysis were investigated using theoretical calculations. Copyright © 2015 Elsevier B.V. All rights reserved.

Molecular structure and spectroscopic characterization of Carbamazepine with experimental techniques and DFT quantum chemical calculations.

PubMed

Suhasini, M; Sailatha, E; Gunasekaran, S; Ramkumaar, G R

2015-04-15

A systematic vibrational spectroscopic assignment and analysis of Carbamazepine has been carried out by using FT-IR, FT-Raman and UV spectral data. The vibrational analysis were aided by electronic structure calculations - ab initio (RHF) and hybrid density functional methods (B3LYP) performed with standard basis set 6-31G(d,p). Molecular equilibrium geometries, electronic energies, natural bond order analysis, harmonic vibrational frequencies and IR intensities have been computed. A detailed interpretation of the vibrational spectra of the molecule has been made on the basis of the calculated Potential Energy Distribution (PED) by VEDA program. UV-visible spectrum of the compound was also recorded and the electronic properties, such as HOMO and LUMO energies and λmax were determined by HF/6-311++G(d,p) Time-Dependent method. The thermodynamic functions of the title molecule were also performed using the RHF and DFT methods. The restricted Hartree-Fock and density functional theory-based nuclear magnetic resonance (NMR) calculation procedure was also performed, and it was used for assigning the (13)C and (1)H NMR chemical shifts of Carbamazepine. Copyright © 2015 Elsevier B.V. All rights reserved.

A natural little hierarchy for RS from accidental SUSY

NASA Astrophysics Data System (ADS)

Gherghetta, Tony; von Harling, Benedict; Setzer, Nicholas

2011-07-01

We use supersymmetry to address the little hierarchy problem in Randall-Sundrum models by naturally generating a hierarchy between the IR scale and the electroweak scale. Supersymmetry is broken on the UV brane which triggers the stabilization of the warped extra dimension at an IR scale of order 10 TeV. The Higgs and top quark live near the IR brane whereas light fermion generations are localized towards the UV brane. Supersymmetry breaking causes the first two sparticle generations to decouple, thereby avoiding the supersymmetric flavour and CP problems, while an accidental R-symmetry protects the gaugino mass. The resulting low-energy sparticle spectrum consists of stops, gauginos and Higgsinos which are sufficient to stabilize the little hierarchy between the IR scale and the electroweak scale. Finally, the supersymmetric little hierarchy problem is ameliorated by introducing a singlet Higgs field on the IR brane.

Correlation between UV and IR cutoffs in quantum field theory and large extra dimensions

NASA Astrophysics Data System (ADS)

Cortés, J. L.

1999-04-01

A recently conjectured relationship between UV and IR cutoffs in an effective field theory without quantum gravity is generalized in the presence of large extra dimensions. Estimates for the corrections to the usual calculation of observables within quantum field theory are used to put very stringent limits, in some cases, on the characteristic scale of the additional compactified dimensions. Implications for the cosmological constant problem are also discussed.

The Path to a UV/optical/IR Flagship: ATLAST and Its Predecessors

NASA Technical Reports Server (NTRS)

Thronson, Harley; Bolcar, Matthew R.; Clampin, Mark; Crooke, Julie; Feinberg, Lee; Oegerle, William; Postman, Marc; Rioux, Norman; Stahl, H. Philip; Stapelfeldt, Karl

2016-01-01

The recently completed study for the Advanced Technology Large-Aperture Telescope (ATLAST) was the culmination of three years of work that built upon earlier engineering designs, science objectives, and sustained recommendations for technology investments. Since the mid-1980s, multiple teams of astronomers, technologists, and engineers have developed concepts for a large-aperture UV/optical/IR space observatory to follow the Hubble Space Telescope (HST). Especially over the past decade, technology advances and exciting scientific results has led to growing support for development in the 2020s of a large UVOIR space observatory. Here we summarize the history of major mission designs, scientific goals, key technology recommendations, community workshops and conferences, and recommendations to NASA for a major UV/optical/IR observatory to follow HST. We conclude with a capsule summary of the ATLAST reference design developed over the past three years.

Effective holographic models for QCD: Glueball spectrum and trace anomaly

NASA Astrophysics Data System (ADS)

Ballon-Bayona, Alfonso; Boschi-Filho, Henrique; Mamani, Luis A. H.; Miranda, Alex S.; Zanchin, Vilson T.

2018-02-01

We investigate effective holographic models for QCD arising from five-dimensional dilaton gravity. The models are characterized by a dilaton with a mass term in the UV, dual to a CFT deformation by a relevant operator, and quadratic in the IR. The UV constraint leads to the explicit breaking of conformal symmetry, whereas the IR constraint guarantees linear confinement. We propose semianalytic interpolations between the UV and the IR and obtain a spectrum for scalar and tensor glueballs consistent with lattice QCD data. We use the glueball spectrum as a physical constraint to find the evolution of the model parameters as the mass term goes to 0. Finally, we reproduce the universal result for the trace anomaly of deformed CFTs and propose a dictionary between this result and the QCD trace anomaly. A nontrivial consequence of this dictionary is the emergence of a β function similar to the two-loop perturbative QCD result.

Characterizing the UV-to-NIR shape of the dust attenuation curve of IR luminous galaxies up to z ˜ 2

NASA Astrophysics Data System (ADS)

Lo Faro, B.; Buat, V.; Roehlly, Y.; Alvarez-Marquez, J.; Burgarella, D.; Silva, L.; Efstathiou, A.

2017-12-01

In this work, we investigate the far-ultraviolet (UV) to near-infrared (NIR) shape of the dust attenuation curve of a sample of IR-selected dust obscured (ultra)luminous IR galaxies at z ∼ 2. The spectral energy distributions (SEDs) are fitted with Code Investigating GALaxy Emission, a physically motivated spectral-synthesis model based on energy balance. Its flexibility allows us to test a wide range of different analytical prescriptions for the dust attenuation curve, including the well-known Calzetti and Charlot & Fall curves, and modified versions of them. The attenuation curves computed under the assumption of our reference double power-law model are in very good agreement with those derived, in previous works, with radiative transfer (RT) SED fitting. We investigate the position of our galaxies in the IRX-β diagram and find this to be consistent with greyer slopes, on average, in the UV. We also find evidence for a flattening of the attenuation curve in the NIR with respect to more classical Calzetti-like recipes. This larger NIR attenuation yields larger derived stellar masses from SED fitting, by a median factor of ∼1.4 and up to a factor ∼10 for the most extreme cases. The star formation rate appears instead to be more dependent on the total amount of attenuation in the galaxy. Our analysis highlights the need for a flexible attenuation curve when reproducing the physical properties of a large variety of objects.

High Energy, Single-Mode, All-Solid-State and Tunable UV Laser Transmitter

NASA Technical Reports Server (NTRS)

Prasad, Narasimha S.; Singh, Upendra N.; Hovis, FLoyd

2007-01-01

A high energy, single mode, all solid-state Nd:YAG laser primarily for pumping an UV converter is developed. Greater than 1 J/pulse at 50 HZ PRF and pulse widths around 22 ns have been demonstrated. Higher energy, greater efficiency may be possible. Refinements are known and practical to implement. Technology Demonstration of a highly efficient, high-pulse-energy, single mode UV wavelength generation using flash lamp pumped laser has been achieved. Greater than 90% pump depletion is observed. 190 mJ extra-cavity SFG; IR to UV efficiency > 21% (> 27% for 1 mJ seed). 160 mJ intra-cavity SFG; IR to UV efficiency up to 24% Fluence < 1 J/sq cm for most beams. The pump beam quality of the Nd:YAG pump laser is being refined to match or exceed the above UV converter results. Currently the Nd:YAG pump laser development is a technology demonstration. System can be engineered for compact packaging.

All-Solid-State UV Transmitter Development for Ozone Sensing Applications

NASA Technical Reports Server (NTRS)

Prasad, Narasimha S.; Singh, Upendra N.; Armstrong, Darrell Jr.

2009-01-01

In this paper, recent progress made in the development of an all-solid-state UV transmitter suitable for ozone sensing applications from space based platforms is discussed. A nonlinear optics based UV setup based on Rotated Image Singly Resonant Twisted Rectangle (RISTRA) optical parametric oscillator (OPO) module was effectively coupled to a diode pumped, single longitudinal mode, conductively cooled, short-pulsed, high-energy Nd:YAG laser operating at 1064 nm with 50 Hz PRF. An estimated 10 mJ/pulse with 10% conversion efficiency at 320 nm has been demonstrated limited only by the pump pulse spatial profile. The current arrangement has the potential for obtaining greater than 200 mJ/pulse. Previously, using a flash-lamp pumped Nd:YAG laser with round, top-hat profile, up to 24% IR-UV conversion efficiency was achieved with the same UV module. Efforts are underway to increase the IR-UV conversion efficiency of the all solid-state setup by modifying the pump laser spatial profile along with incorporating improved OPO crystals.

X-ray structure determination, Hirshfeld surface analysis, spectroscopic (FT-IR, NMR, UV-Vis, fluorescence), non-linear optical properties, Fukui function and chemical activity of 4‧-(2,4-dimethoxyphenyl)-2,2‧:6‧,2″-terpyridine

NASA Astrophysics Data System (ADS)

Demircioğlu, Zeynep; Yeşil, Ahmet Emin; Altun, Mehmet; Bal-Demirci, Tülay; Özdemir, Namık

2018-06-01

The compound 4‧-(2,4-dimethoxyphenyl)-2,2‧:6‧,2″-terpyridine (Mtpyr) was synthesized and investigated using X-ray single crystal structure determination, combined with Hirshfeld topology analysis of the molecular packing. In addition, Mtpyr was characterized by experimental and theoretical FT-IR, UV-Vis, 1H NMR, 13C NMR and fluorescence emission spectra. The optimized molecular geometry (bond length, bond angle, torsion angle), the complete vibrational frequency and all other theoretical computations were calculated by using density functional theory (DFT) B3LYP method with the help of 6-311++G(d,p) basis set. From the recorded UV-Vis spectrum, the electronic properties such as excitation energies, wavelength and oscillator strength are evaluated by TD-DFT in chloroform solution. The 1H and 13C nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by the gauge-independent atomic orbital (GIAO) method and compared with experimental results. The calculated HOMO-LUMO band gap energies confirmed that charge transfer and chemical stability within the molecule. The hyperconjugative interaction energy E(2) and electron densities of donor (i) and acceptor (j) bonds were calculated using natural bond orbital (NBO) analysis. Besides Mulliken and natural population charges (NPA), non-linear optic properties (NLO), Fukui Function analysis, molecular electrostatic potential (MEP) were also computed which helps to identifying the electrophilic/nucleophilic nature.

Laser capture microdissection: should an ultraviolet or infrared laser be used?

PubMed

Vandewoestyne, Mado; Goossens, Karen; Burvenich, Christian; Van Soom, Ann; Peelman, Luc; Deforce, Dieter

2013-08-15

Laser capture microdissection (LCM) is a well-established cell separation technique. It combines microscopy with laser beam technology and allows targeting of specific cells or tissue regions that need to be separated from others. Consequently, this biological material can be used for genome or transcriptome analyses. Appropriate methods of sample preparation, however, are crucial for the success of downstream molecular analysis. The aim of this study was to objectively compare the two main LCM systems, one based on an ultraviolet (UV) laser and the other based on an infrared (IR) laser, on different criteria ranging from user-friendliness to sample quality. The comparison was performed on two types of samples: peripheral blood mononuclear cells and blastocysts. The UV laser LCM system had several advantages over the IR laser LCM system. Not only does the UV system allow faster and more precise sample collection, but also the obtained samples-even single cell samples-can be used for DNA extraction and downstream polymerase chain reaction (PCR) applications. RNA-based applications are more challenging for both LCM systems. Although sufficient RNA can be extracted from as few as 10 cells for reverse transcription quantitative PCR (RT-qPCR) analysis, the low RNA quality should be taken into account when designing the RT-qPCR assays. Copyright © 2013 The Authors. Published by Elsevier Inc. All rights reserved.

Anti-inflammatory drugs interacting with Zn (II) metal ion based on thiocyanate and azide ligands: synthesis, spectroscopic studies, DFT calculations and antibacterial assays.

PubMed

Chiniforoshan, Hossein; Tabrizi, Leila; Hadizade, Morteza; Sabzalian, Mohammad R; Chermahini, Alireza Najafi; Rezapour, Mehdi

2014-07-15

Zinc (II) complexes with non-steroidal anti-inflammatory drugs (NSAIDs) naproxen (nap) and ibuprofen (ibu) were synthesized in the presence of nitrogen donor ligands (thiocyanate or azide). The complexes were characterized by elemental analysis, FT-IR, (1)H NMR and UV-Vis spectroscopes. The binding modes of the ligands in complexes were established by means of molecular modeling of the complexes, and calculation of their IR, NMR and absorption spectra at DFT (TDDFT)/B3LYP level were studied. The experimental and calculated data verified monodentate binding through the carboxylic oxygen atoms of anti-inflammatory drugs in the zinc complexes. The calculated (1)H, FT-IR and UV-Vis data are in better agreement with the experimental results, and confirm the predicted tetrahedral structures for the Zn (II) complexes. In addition to DFT calculations of complexes, natural bond orbital (NBO) was performed at B3LYP/6-31+G(d,p) level of theory. Biological studies showed the antibacterial activity of zinc complexes against Gram-positive and Gram-negative bacterial strains. Copyright © 2014 Elsevier B.V. All rights reserved.

Dusty Lyman-alpha Emitters As Seen By Spitzer

NASA Astrophysics Data System (ADS)

Dolan, Kyle; Scarlata, C.; Colbert, J. W.; Teplitz, H. I.; Hayes, M.

2013-01-01

We have used the IRAC and MIPS Spitzer archive to derive the full mid-IR SED for the largest sample of local Lyman-alpha emitters, probing the internal activities of these sources as well as analyzing the role that dust properties play in the Lyman-alpha escape fraction. We utilized all available IRAC and MIPS data for a sample of about 100 local Lyman-alpha emitters at redshift 0.2≤z≤0.4 , originally discovered by Deharveng et al. (2008) and Cowie et al. (2011), to quantify the level of star formation (SF) and AGN activity in these sources, probing into dust-enshrouded regions that block UV and optical photons from escaping. In order to derive the total bolometric IR luminosity from 8μm to 1000μm, we fit the IR data to the template SEDs derived by Chary and Elbaz (2001). Using this information, we quantified the total star formation rate (SFR) of these galaxies and how much SF is missed by optical and UV surveys. We also identified any AGN activity and produced new estimates for AGN contamination within the population of Lyman-alpha emitters. This work has been supported by NASA's Astrophysics Data Analysis Program, Award # NNX11AH84G.

A combined spectroscopic and theoretical study of propofol.(H2O)3

NASA Astrophysics Data System (ADS)

León, Iker; Cocinero, Emilio J.; Millán, Judith; Rijs, Anouk M.; Usabiaga, Imanol; Lesarri, Alberto; Castaño, Fernando; Fernández, José A.

2012-08-01

Propofol (2,6-di-isopropylphenol) is probably the most widely used general anesthetic. Previous studies focused on its complexes containing 1 and 2 water molecules. In this work, propofol clusters containing three water molecules were formed using supersonic expansions and probed by means of a number of mass-resolved laser spectroscopic techniques. The 2-color REMPI spectrum of propofol.(H2O)3 contains contributions from at least two conformational isomers, as demonstrated by UV/UV hole burning. Using the infrared IR/UV double resonance technique, the IR spectrum of each isomer was obtained both in ground and first excited electronic states and interpreted in the light of density functional theory (DFT) calculations at M06-2X/6-311++G(d,p) and B3LYP/6-311++G(d,p) levels. The spectral analysis reveals that in both isomers the water molecules are forming cyclic hydrogen bond networks around propofol's OH moiety. Furthermore, some evidences point to the existence of isomerization processes, due to a complicated conformational landscape and the existence of multiple paths with low energy barriers connecting the different conformers. Such processes are discussed with the aid of DFT calculations.

Entanglement of heavy quark impurities and generalized gravitational entropy

NASA Astrophysics Data System (ADS)

Kumar, S. Prem; Silvani, Dorian

2018-01-01

We calculate the contribution from non-conformal heavy quark sources to the entanglement entropy (EE) of a spherical region in N=4 SUSY Yang-Mills theory. We apply the generalized gravitational entropy method to non-conformal probe D-brane embeddings in AdS5×S5, dual to pointlike impurities exhibiting flows between quarks in large-rank tensor representations and the fundamental representation. For the D5-brane embedding which describes the screening of fundamental quarks in the UV to the antisymmetric tensor representation in the IR, the EE excess decreases non-monotonically towards its IR asymptotic value, tracking the qualitative behaviour of the one-point function of static fields sourced by the impurity. We also examine two classes of D3-brane embeddings, one which connects a symmetric representation source in the UV to fundamental quarks in the IR, and a second category which yields the symmetric representation source on the Coulomb branch. The EE excess for the former increases from the UV to the IR, whilst decreasing and becoming negative for the latter. In all cases, the probe free energy on hyperbolic space with β = 2 π increases monotonically towards the IR, supporting its interpretation as a relative entropy. We identify universal corrections, depending logarithmically on the VEV, for the symmetric representation on the Coulomb branch.

Spectroscopic (FT-IR, FT-Raman, UV absorption, 1H and 13C NMR) and theoretical (in B3LYP/6-311++G** level) studies on alkali metal salts of caffeic acid.

PubMed

Świsłocka, Renata

2013-01-01

The effect of some metals on the electronic system of benzoic and nicotinic acids has recently been investigated by IR, Raman and UV spectroscopy [1-3]. Benzoic and nicotinic acids are regarded model systems representing a wide group of aromatic ligands which are incorporated into enzymes. In this work the FT-IR (in solid state and in solution), FT-Raman, UV absorption and (1)H and (13)C NMR spectra of caffeic acid (3,4-dihydroxycinnamic acid) and its salts with lithium, sodium, potassium, rubidium and caesium were registered, assigned and analyzed. The effect of alkali metals on the electronic system of ligands was discussed. Studies of differences in the number and position of bands from the IR, Raman, UV absorption spectra and chemical shifts from NMR spectra allowed to conclude on the distribution of electronic charge in the molecules, the delocalization energy of π electrons and the reactivity of ligands in metal complexes. Optimized geometrical structures of studied compounds were calculated by B3LYP method using 6-311++G** basis set. Bond lengths, angles and dipole moments for the optimized structures of caffeic acid and lithium, sodium, potassium caffeinates were also calculated. The theoretical wavenumbers and intensities of IR spectra were obtained. The calculated parameters were compared to the experimental characteristics of investigated compounds. Microbial activity of studied compounds was tested against Escherichia coli, Pseudomonas aeruginosa, Staphylococcus aureus and Proteus vulgaris. Copyright © 2012 Elsevier B.V. All rights reserved.

Mid- and far-infrared spectroscopic studies of the influence of temperature, ultraviolet photolysis and ion irradiation on cosmic-type ices.

PubMed

Moore, M H; Hudson, R L; Gerakines, P A

2001-03-15

Infrared (IR) studies of laboratory ices can provide information on the evolution of cosmic-type ices as a function of different simulated space environments involving thermal, ultraviolet (UV), or ion processing. Laboratory radiation experiments can lead to the formation of complex organic molecules. However, because of our lack of knowledge about UV photon and ion fluxes, and exposure lifetimes, it is not certain how well our simulations represent space conditions. Appropriate laboratory experiments are also limited by the absence of knowledge about the composition, density, and temperature of ices in different regions of space. Our current understanding of expected doses due to UV photons and cosmic rays is summarized here, along with an inventory of condensed-phase molecules identified on outer solar system surfaces, comets and interstellar grains. Far-IR spectra of thermally cycled H2O are discussed since these results reflect the dramatic difference between the amorphous and crystalline phases of H2O ice, the most dominant condensed-phase molecule in cosmic ices. A comparison of mid-IR spectra of products in proton-irradiated and UV-photolyzed ices shows that few differences are observed for these two forms of processing for the simple binary mixtures studied to date. IR identification of radiation products and experiments to determine production rates of new molecules in ices during processing are discussed. A new technique for measuring intrinsic IR band strengths of several unstable molecules is presented. An example of our laboratory results applied to Europa observations is included.

Synthesis, characterizations and anti-bacterial activities of pure and Ag doped CdO nanoparticles by chemical precipitation method

NASA Astrophysics Data System (ADS)

Sivakumar, S.; Venkatesan, A.; Soundhirarajan, P.; Khatiwada, Chandra Prasad

2015-02-01

In the present study, synthesized pure and Ag (1%, 2%, and 3%) doped Cadmium Oxide (CdO) nanoparticles by chemical precipitation method. Then, the synthesized products were characterized by thermo gravimetric-differential thermal analysis (TG-DTA), X-ray diffraction (XRD) analysis, Fourier transform infrared (FT-IR) spectroscopy, Ultra violet-Vis diffused reflectance spectroscopy (UV-Vis-DRS), Scanning electron microscopy (SEM), Energy dispersive X-rays (EDX) spectroscopy, and anti-bacterial activities, respectively. The transition temperatures and phase transitions of Cd(OH)2 to CdO at 400 °C was confirmed by TG-DTA analysis. The XRD patterns show the cubic shape and average particle sizes are 21, 40, 34, and 37 nm, respectively for pure and Ag doped samples. FT-IR study confirmed the presence of CdO and Ag at 677 and 459 cm-1, respectively. UV-Vis-DRS study shows the variation on direct and indirect band gaps. The surface morphologies and elemental analysis have been confirmed from SEM and with EDX. In addition, the synthesized products have been characterized by antibacterial activities against Gram-positive and negative bacteria. Further, the present investigation suggests that CdO nanoparticles have the great potential applications on various industrial and medical fields of research.

Novel acid mono azo dye compound: Synthesis, characterization, vibrational, optical and theoretical investigations of 2-[(E)-(8-hydroxyquinolin-5-yl)-diazenyl]-4,5-dimethoxybenzoic acid

NASA Astrophysics Data System (ADS)

Saçmacı, Mustafa; Çavuş, Hatice Kanbur; Arı, Hatice; Şahingöz, Recep; Özpozan, Talat

2012-11-01

Novel acid mono azo dye, 2-[(E)-(8-hydroxyquinolin-5yl)-diazenyl]-4,5-dimethoxybenzoic acid (HQD), was synthesized by coupling diazonium salt solution of 2-amino-4,5-dimethoxybenzoic acid (DMA) with 8-hydroxyquinoline (HQ). This dye was characterized by UV-vis, IR & Raman, 1H and 13C NMR spectroscopic techniques and elemental analysis. The normal coordinate analysis of HQD was also performed to assign each band in vibrational spectra. DFT (B3LYP and B3PW91) calculations were employed to optimize the geometry, to interpret NMR spectra, to calculate and to determine the stable tautomeric structure of the compound. Natural Bond Orbital (NBO) analysis was performed to investigate intramolecular interactions. The vibrational spectral data obtained from solid phase IR & Raman spectra were assigned based on the results of the theoretical calculations. UV-vis spectroscopic technique was employed to obtain the optical band gap of HQD. The analysis of the optical absorption data revealed the existence of direct and indirect transitions in the optical band gaps. The optical band gaps of HQD have been found 1.95 and 1.90 eV for direct and indirect transitions, respectively.

The absolute magnitudes of RR Lyrae stars. II - DX Delphini

NASA Astrophysics Data System (ADS)

Skillen, I.; Fernley, J. A.; Jameson, R. F.; Lynas-Gray, A. E.; Longmore, A. J.

1989-11-01

UV, IR and visual photometry of the short-period RR Lyrae star DX Del is presented and treated by means of the Blackwell and Shallis (1977) IR Flux Method-based formulation of the Baade-Wesselink method. Upon correcting to common reddening, extinction, and radial-velocity conversion factors, as well as applying the Baade-Wesselink analysis of Burki and Meylan (1986), it proved impossible to reproduce their results. It is suggested that the present methods are inherently more stable than those of Burki and Meylan, given their reliance on optical colors and magnitudes to derive effective temperatures and radii.

Autonomous long-range open area fire detection and reporting

NASA Astrophysics Data System (ADS)

Engelhaupt, Darell E.; Reardon, Patrick J.; Blackwell, Lisa; Warden, Lance; Ramsey, Brian D.

2005-03-01

Approximately 5 billion dollars in US revenue was lost in 2003 due to open area fires. In addition many lives are lost annually. Early detection of open area fires is typically performed by manned observatories, random reporting and aerial surveillance. Optical IR flame detectors have been developed previously. They typically have experienced high false alarms and low flame detection sensitivity due to interference from solar and other causes. Recently a combination of IR detectors has been used in a two or three color mode to reduce false alarms from solar, or background sources. A combination of ultra-violet C (UVC) and near infra-red (NIR) detectors has also been developed recently for flame discrimination. Relatively solar-blind basic detectors are now available but typically detect at only a few tens of meters at ~ 1 square meter fuel flame. We quantify the range and solar issues for IR and visible detectors and qualitatively define UV sensor requirements in terms of the mode of operation, collection area issues and flame signal output by combustion photochemistry. We describe innovative flame signal collection optics for multiple wavelengths using UV and IR as low false alarm detection of open area fires at long range (8-10 km/m2) in daylight (or darkness). A circular array detector and UV-IR reflective and refractive devices including cylindrical or toroidal lens elements for the IR are described. The dispersion in a refractive cylindrical IR lens characterizes the fire and allows a stationary line or circle generator to locate the direction and different flame IR "colors" from a wide FOV. The line generator will produce spots along the line corresponding to the fire which can be discriminated with a linear detector. We demonstrate prototype autonomous sensors with RF digital reporting from various sites.

The Electronic Structure and Spectra of Triphenylamines Functionalized by Phenylethynyl Groups

NASA Astrophysics Data System (ADS)

Baryshnikov, G. V.; Minaeva, V. A.; Minaev, B. F.; Grigoras, M.

2018-01-01

We study the features of the electronic structure and the IR, UV, and visible spectra of a series of triphenylamines substituted with phenylethynyl groups. The analysis is performed at the level of the density functional theory (DFT) and its nonstationary version in comparison with the experimental data of IR and electron spectroscopy. It is shown that, in the excited state, there is a change in the alternation of single, double, and triple bonds in accordance with the character of bonding and antibonding in the lowest vacant molecular orbital. The gradual introduction of additional phenylethynyl groups does not cause frequency shifts in the IR spectra of the molecules under study, but significantly affects the intensity of the corresponding IR bands. A similar effect is also observed in the electronic-absorption spectra of these compounds. This can be used for optical tuning of triphenylamines as promising materials for organic light-emitting diodes and solar cells.

Nanostructure based EO/IR sensor development for homeland security applications

NASA Astrophysics Data System (ADS)

Sood, Ashok K.; Welser, Roger E.; Sood, Adam W.; Puri, Yash R.; Manzur, Tariq; Dhar, Nibir K.; Polla, Dennis L.; Wang, Zhong L.; Wijewarnasuriya, Priyalal S.; Anwar, A. F. M.

2011-06-01

Next Generation EO/IR focal plane arrays using nanostructure materials are being developed for a variety of Defense and Homeland Security Sensor Applications. Several different nanomaterials are being evaluated for these applications. These include ZnO nanowires, GaN Nanowires and II-VI nanowires, which have demonstrated large signal to noise ratio as a wide band gap nanostructure material in the UV band. Similarly, the work is under way using Carbon Nanotubes (CNT) for a high speed detector and focal plane array as two-dimensional array as bolometer for IR bands of interest, which can be implemented for the sensors for homeland security applications. In this paper, we will discuss the sensor design and model predicting performance of an EO/IR focal plane array and Sensor that can cover the UV to IR bands of interest. The model can provide a robust means for comparing performance of the EO/IR FPA's and Sensors that can operate in the UV, Visible-NIR (0.4- 1.8μ), SWIR (2.0-2.5μ), MWIR (3-5μ), and LWIR bands (8-14μ). This model can be used as a tool for predicting performance of nanostructure arrays under development. We will also discuss our results on growth and characterization of ZnO nanowires and CNT's for the next generation sensor applications. We also present several approaches for integrated energy harvesting using nanostructure based solar cells and Nanogenerators that can be used to supplement the energy required for nanostructure based sensors.

VERY LARGE INTERSTELLAR GRAINS AS EVIDENCED BY THE MID-INFRARED EXTINCTION

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Shu; Jiang, B. W.; Li, Aigen, E-mail: shuwang@mail.bnu.edu.cn, E-mail: bjiang@bnu.edu.cn, E-mail: wanshu@missouri.edu, E-mail: lia@missouri.edu

The sizes of interstellar grains are widely distributed, ranging from a few angstroms to a few micrometers. The ultraviolet (UV) and optical extinction constrains the dust in the size range of a couple hundredths of micrometers to several submicrometers. The near and mid infrared (IR) emission constrains the nanometer-sized grains and angstrom-sized very large molecules. However, the quantity and size distribution of micrometer-sized grains remain unknown because they are gray in the UV/optical extinction and they are too cold and emit too little in the IR to be detected by IRAS, Spitzer, or Herschel. In this work, we employ themore » ∼3–8 μm mid-IR extinction, which is flat in both diffuse and dense regions to constrain the quantity, size, and composition of the μm-sized grain component. We find that, together with nano- and submicron-sized silicate and graphite (as well as polycyclic aromatic hydrocarbons), μm-sized graphite grains with C/H ≈ 137 ppm and a mean size of ∼1.2 μm closely fit the observed interstellar extinction of the Galactic diffuse interstellar medium from the far-UV to the mid-IR, as well as the near-IR to millimeter thermal emission obtained by COBE/DIRBE, COBE/FIRAS, and Planck up to λ ≲ 1000 μm. The μm-sized graphite component accounts for ∼14.6% of the total dust mass and ∼2.5% of the total IR emission.« less

Objective for monitoring the corona discharge

NASA Astrophysics Data System (ADS)

Obrezkov, Andrey; Rodionov, Andrey Yu.; Pisarev, Viktor N.; Chivanov, Alexsey N.; Baranov, Yuri P.; Korotaev, Valery V.

2016-04-01

Remote optoelectronic probing is one of the most actual aspects of overhead electric line maintenances. By installing such systems on a helicopter (for example) it becomes possible to monitor overhead transmission line status and to search damaged parts of the lines. Thermal and UV-cameras are used for more effective diagnostic. UV-systems are fitted with filters, that attenuate visible spectrum, which is an undesired type of signal. Also these systems have a wide view angle for better view and proper diagnostics. For even more effectiveness, it is better to use several spectral channels: like UV and IR. Such spectral selection provides good noise reduction. Experimental results of spectral parameters of the wide view angle multispectral objective for such systems are provided in this report. There is also data on point spread function, UV and IR scattering index data and technical requirements for detectors.

The UV to Near-IR Optical Properties of PAHs: A Semi-Empirical Model

NASA Technical Reports Server (NTRS)

Mattioda, A. L.; Allamandola, L. J.; Hudgins, D. M.

2005-01-01

Interstellar Polycyclic Aromatic Hydrocarbon (PAH) infrared emission features represent an important and unique diagnostic tool of the chemical and physical conditions throughout the universe. However, one challenge facing the widely accepted PAH emission model has been the detection of infrared features in regions of low UV flux. Utilizing recently published laboratory Near Infrared VIR) PAH ion absorption data measured in our laboratory, we build upon previous models for PAH ion absorption in the UV-Vis to extrapolate a new model which incorporates PAH ion absorption in the NIR. This model provides a basis for comparing the relative energy absorption of PAH ions in the UV-Vis and NIR regions for a wide variety of stellar types. This model demonstrates that the radiation from late-type stars can pump the mid-IR PAH features.

Accelerating CR-39 Track Detector Processing by Utilizing UV

NASA Astrophysics Data System (ADS)

Sparling, Jonathan; Padalino, Stephen; McLean, James; Sangster, Craig; Regan, Sean

2017-10-01

The use of CR-39 plastic as a Solid State Nuclear Track Detector is an effective technique for obtaining data in high energy particle experiments including inertial confinement fusion. To reveal particle tracks after irradiation, CR-39 is chemically etched in NaOH at 80°C, producing micron-scale signal pits at the nuclear track sites. It has been shown that illuminating CR-39 with UV light prior to etching increases bulk and track etch rates, especially when combined with elevated temperature. Spectroscopic analysis for amorphous solids has helped identify which UV wavelengths are most effective at enhancing etch rates. Absorption peaks found in the near infrared range provide for efficient sample heating, and may allow targeting cooperative IR-UV chemistry. Avoiding UV induced noise can be achieved through variations in absorption depths with wavelength. Vacuum drying and water absorption tests allow measurement of the resulting variation of bulk etch rate with depth. Funded in part by the NSF and an Department of Energy Grant through the Lab of Laser Energetics.

UV/IR Filaments for High Resolution Novel Spectroscopic Interrogation of Plumes on Nuclear Materials

DTIC Science & Technology

2016-06-01

Understanding the physics and properties of high power filaments propagating in air, which include: (a) Femtosecond IR (mJ) filaments (b) Nanosecond UV (J...space and wavelength can resolve this controversy. The results have been published in Journal of Physics B, special issue on filamentation [19]. Only a...Raman scattering? 3. What is the impact of filamentation on the ratio of backward to forward Raman? 4. What is the physical origin/content of the

An efficient and environment-friendly method of removing graphene oxide in wastewater and its degradation mechanisms.

PubMed

Zhang, Chao-Zhi; Li, Ting; Yuan, Yang; Xu, Jianqiang

2016-06-01

Graphene and graphene oxide (GO) have already existed in air, water and soil due to their popular application in functional materials. However, degradation of graphene and GO in wastewater has not been reported. Degradation of GO plays a key role in the elimination of graphene and GO in wastewater due to graphene being easily oxidized to GO. In this paper, GO was completely degraded to give CO2 by Photo-Fenton. The degradation intermediates were determined by UV-vis absorption spectra, elemental analysis (EA), fourier transform infrared (FT-IR) and liquid chromatography-mass spectrometry (LC-MS). Experimental results showed that graphene oxide was completely degraded to give CO2 after 28 days. Based on UV, FT-IR, LC-MS spectra and EA data of these degradation intermediates, the degradation mechanisms of GO were supposed. This paper suggests an efficient and environment-friendly method to degrade GO and graphene. Copyright © 2016 Elsevier Ltd. All rights reserved.

OAST Space Theme Workshop. Volume 3: Working group summary. 3: Sensors (E-3). A. Statement. B. Technology needs (form 1). C. Priority assessment (form 2). D. Additional assessment

NASA Technical Reports Server (NTRS)

1976-01-01

Developments required to support the space power, SETI, solar system exploration and global services programs are identified. Instrumentation and calibration sensors (rather than scientific) are needed for the space power system. Highly sophisticated receivers for narrowband detection of microwave sensors and sensors for automated stellar cataloging to provide a mapping data base for SETI are needed. Various phases of solar system exploration require large area solid state imaging arrays from UV to IR; a long focal plane telescope; high energy particle detectors; advanced spectrometers; a gravitometer; and atmospheric distanalyzer; sensors for penetrometers; in-situ sensors for surface chemical analysis, life detection, spectroscopic and microscopic analyses of surface soils, and for meteorological measurements. Active and passive multiapplication sensors, advanced multispectral scanners with improved resolution in the UV and IR ranges, and laser techniques for advanced probing and oceanographic characterization will enhance for global services.

Spectroscopic studies on sidewall carboxylic acid functionalization of multi-walled carbon nanotubes with valine

NASA Astrophysics Data System (ADS)

Deborah, M.; Jawahar, A.; Mathavan, T.; Dhas, M. Kumara; Benial, A. Milton Franklin

2015-03-01

The valine functionalized multi-walled carbon nanotubes (MWCNTS) were prepared and characterized by using XRD, UV-Vis, FT-IR, EPR, SEM, and EDX, spectroscopic techniques. The enhanced XRD peak (0 0 2) intensity was observed for valine functionalized MWCNTs compared with oxidized MWCNTs, which is likely due to sample purification by acid washing. UV-Vis study shows the formation of valine functionalized MWCNTs. FT-IR study confirms the presence of functional groups of oxidized MWCNTs and valine functionalized MWCNTs. The ESR line shape analysis indicates that the observed EPR line shape is a Gaussian line shape. The g-values indicate that the systems are isotropic in nature. The morphology study was carried out for oxidized MWCNTs and valine functionalized MWCNTs by using SEM. The EDX spectra revealed that the high purity of oxidized MWCNTs and valine functionalized MWCNTs. The functionalization has been chosen because, functionalization of CNTs with amino acids makes them soluble and biocompatible. Thus, they have potential applications in the field of biosensors and targeted drug delivery.

Silver nanoparticles with 4,4‧-dicyanamidobiphenyl ligand: Synthesis, photoluminescent and electroluminescent properties and DFT calculations

NASA Astrophysics Data System (ADS)

Chiniforoshan, Hossein; Khalesi, Sara Bahmanpour; Tabrizi, Leila; Hajipour, Abdol R.; Chermahini, Alireza Najafi; Karimzadeh, Morteza

2015-02-01

In this research, a new complex of 4,4‧-dicyanamidobiphenyl (bpH2) ligand, Ag(bpH) has been synthesized and characterized by FT-IR, UV-Vis spectroscopies, and elemental analysis. The morphology and size of complex were determined by the scanning electron microscopy (SEM) image. The diameter of the complex was about 61 nm and the nanoparticles were spherical. TGA result indicated that this complex was thermally stable. Also, photoluminescent and electroluminescent properties of Ag(bpH) were reported. The blue-green light emission was observed by fabricating double-layer devices using Ag(bpH) as electron-transport and NPB as hole-transport material. In addition, this complex was optimized by B3LYP/LANL2DZ method. The calculated FT-IR and UV-Vis data are in better agreement with the experimental results. In addition to DFT calculations, natural bond orbital (NBO) was also performed at the same level of theory.

Mesospheric effects of solar ultraviolet variations - Further analysis of SME IR ozone and Nimbus 7 SAMS temperature data

NASA Astrophysics Data System (ADS)

Hood, L. L.; Huang, Z.; Bougher, S. W.

1991-07-01

In order to improve the constraints on models of the mesospheric response to solar UV variations, an analysis is conducted of the Solar Mesosphere Explorer (SME) IR ozone data and Nimbus 7 stratosphere and mesosphere sounder (SAMS) temperature data. Maximum low-altitude ozone and temperature-response amplitudes occur at about the same altitude, where a strong coupling between photochemical and thermal components of the mesospheric response is suggested by the simultaneous positive temperature and negative ozone response maxima. Increased Lyman-alpha dissociation of water vapor and temperature feedback are theorized to account for the negative ozone response. HO(x) chemical heating can increase as ozone destruction increases, and can therefore account for the positive temperature response.

Mesospheric effects of solar ultraviolet variations - Further analysis of SME IR ozone and Nimbus 7 SAMS temperature data

NASA Technical Reports Server (NTRS)

Hood, L. L.; Huang, Z.; Bougher, S. W.

1991-01-01

In order to improve the constraints on models of the mesospheric response to solar UV variations, an analysis is conducted of the Solar Mesosphere Explorer (SME) IR ozone data and Nimbus 7 stratosphere and mesosphere sounder (SAMS) temperature data. Maximum low-altitude ozone and temperature-response amplitudes occur at about the same altitude, where a strong coupling between photochemical and thermal components of the mesospheric response is suggested by the simultaneous positive temperature and negative ozone response maxima. Increased Lyman-alpha dissociation of water vapor and temperature feedback are theorized to account for the negative ozone response. HO(x) chemical heating can increase as ozone destruction increases, and can therefore account for the positive temperature response.

Site-specific binding of a water molecule to the sulfa drugs sulfamethoxazole and sulfisoxazole: a laser-desorption isomer-specific UV and IR study.

PubMed

Uhlemann, Thomas; Seidel, Sebastian; Müller, Christian W

2018-03-07

To determine the preferred water molecule binding sites of the polybasic sulfa drugs sulfamethoxazole (SMX) and sulfisoxazole (SIX), we have studied their monomers and monohydrated complexes through laser-desorption conformer-specific UV and IR spectroscopy. Both the SMX and SIX monomer adopt a single conformer in the molecular beam. On the basis of their conformer-specific IR spectra in the NH stretch region, these conformers were assigned to the SMX and SIX global minimum structures, both exhibiting a staggered sulfonamide group and an intramolecular C-HO[double bond, length as m-dash]S hydrogen bond. The SMX-H 2 O and SIX-H 2 O complexes each adopt a single isomer in the molecular beam. Their isomeric structures were determined based on their isomer-specific IR spectra in the NH/OH stretch region. Quantum Theory of Atoms in Molecules analysis of the calculated electron densities revealed that in the SMX-H 2 O complex the water molecule donates an O-HN hydrogen bond to the heterocycle nitrogen atom and accepts an N-HO hydrogen bond from the sulfonamide NH group. In the SIX-H 2 O complex, however, the water molecule does not bind to the heterocycle but instead donates an O-HO[double bond, length as m-dash]S hydrogen bond to the sulfonamide group and accepts an N-HO hydrogen bond from the sulfonamide NH group. Both water complexes are additionally stabilized by a C ph -HOH 2 hydrogen bond. Interacting Quantum Atoms analysis suggests that all intermolecular hydrogen bonds are dominated by the short-range exchange-correlation contribution.

Fitting the spectral energy distributions of galaxies with CIGALE : Code Investigating GALaxy Emission

NASA Astrophysics Data System (ADS)

Giovannoli, E.; Buat, V.

2013-03-01

We use the code CIGALE (Code Investigating Galaxies Emission: Burgarella et al. 2005; Noll et al. 2009) which provides physical information about galaxies by fitting their UV (ultraviolet)-to-IR (infrared) spectral energy distribuition (SED). CIGALE is based on the use of a UV-optical stellar SED plus a dust IR-emitting component. We study a sample of 136 Luminous Infrared Galaxies (LIRGs) at z˜0.7 in the ECDF-S previously studied in Giovannoli et al. (2011). We focus on the way the empirical Dale & Helou (2002) templates reproduce the observed SEDs of the LIRGs. Fig. 1 shows the total infrared luminosity (L IR ) provided by CIGALE using the 64 templates (x axis) and using 2 templates (y axis) representative of the whole sample. Despite the larger dispersion when only 1 or 2 Herschel data are available, the agreement between both values is good with Δ log L IR = 0.0013 ± 0.045 dex. We conclude that 2 IR SEDs can be used alone to determine the L IR of LIRGs at z˜0.7 in an SED-fitting procedure.

Coronal Magnetism: Hanle Effect in UV and IR Spectral Lines

NASA Astrophysics Data System (ADS)

Raouafi, N. E.; Riley, P.

2014-12-01

The plasma thermodynamics in the solar upper atmosphere, particularly in the corona, are dominated by the magnetic field, which controls the flow and dissipation of energy. The relative lack of knowledge of the coronal vector magnetic field is a major handicap for the progress in coronal physics. This makes the development of measurement methods of coronal magnetic fields a high priority in solar physics. The Hanle effect in the UV and IR spectral lines is a largely unexplored diagnostic. Here we use magnetohydrodynamic (MHD) simulations to study the magnitude of the signal to be expected for typical coronal magnetic fields for selected spectral lines in the UV and IR wavelength ranges, namely the H I Lyman series (i.e., α, β, and γ), O VI 103.2 nm line, and the He I 1083 nm line. We show that the selected lines may be useful for the diagnostic of coronal magnetic fields. We also show that the combination of polarization measurements of spectral lines with different sensitivities to the Hanle effect may be most appropriate for the interpretation of the data. We propose that UV coronal magnetic field mapper should be a central part of the science payload of any future spacebased solar observatory.

The Host Galaxies Of UV-selected AGNs At z 2-3

NASA Astrophysics Data System (ADS)

Hainline, Kevin; Shapley, A.; Greene, J.; Steidel, C.

2012-01-01

An important goal for studies of galaxy formation consists of tracing a direct evolutionary connection between the growth of supermassive black holes powering active galactic nuclei (AGNs) and the build-up of stellar mass in their host galaxies. In the local universe, AGNs are preferentially found in bulge-dominated galaxies, but the AGN demographics at earlier epochs are not as well understood. We present a rest-frame UV composite spectrum for a sample of 33 z 2-3 AGNs drawn from the UV-selected Lyman Break Galaxy (LBG) survey. This spectrum shows many emission and absorption features, such as HI Lyman-alpha, NV 1240, NIV] 1483, 1486, CIV 1548, 1550, HeII 1640, and CIII] 1907, 1909. Redshifted SiIV 1394 absorption provides evidence for outflowing high-ionization gas in these objects at speeds of 103 km/s. Finally, using optical, near-IR, and mid-IR photometry, which cover the rest-frame UV to near-IR portions of the galaxies' spectral energy distributions, we perform stellar population synthesis modeling of the sample. Based on these results, we explore the relationship in the host galaxy between AGN activity, maturity of the stellar population, and regulation of star formation.

RESPONSE OF OXIDATIVE STRESS DEFENSE SYSTEMS IN RICE (ORYZA SATIVA) LEAVES WITH SUPPLEMENTAL UV-B RADIATION

EPA Science Inventory

The impact of elevated ultraviolet-B radiation (UV-B, 280-320 nm) on membrane systems and lipid peroxidation, and possible involvement of active oxygen radicals was investigated in leaves of two UV-B susceptible rice cultivars (Oryza sativa L. cvs IR74 and Dular). Rice seedlings ...

Secondary Structures in Phe-Containing Isolated Dipeptide Chains: Laser Spectroscopy vs Quantum Chemistry.

PubMed

Loquais, Yohan; Gloaguen, Eric; Habka, Sana; Vaquero-Vara, Vanesa; Brenner, Valérie; Tardivel, Benjamin; Mons, Michel

2015-06-11

The intrinsic conformational landscape of two phenylalanine-containing protein chain models (-Gly-Phe- and -Ala-Phe- sequences) has been investigated theoretically and experimentally in the gas phase. The near UV spectroscopy (first ππ* transition of the Phe ring) is obtained experimentally under jet conditions where the conformational features can be resolved. Single-conformation IR spectroscopy in the NH stretch region is then obtained by IR/UV double resonance in the ground state, leading to resolved vibrational spectra that are assigned in terms of conformation and H-bonding content from comparison with quantum chemistry calculations. For the main conformer, whose UV spectrum exhibits a significant Franck-Condon activity in low frequency modes involving peptide backbone motions relative to the Phe chromophore, excited state IR spectroscopy has also been recorded in a UV/IR/UV experiment. The NH stretch spectral changes observed in such a ππ* labeling experiment enable us to determine those NH bonds that are coupled to the phenyl ring; they are compared to CC2 excited state calculations to quantify the geometry change upon ππ* excitation. The complete and consistent series of data obtained enable us to propose an unambiguous assignment for the gallery of conformers observed and to demonstrate that, in these two sequences, three conceptually important local structural motifs of proteins (β-strands, 27 ribbons, and β-turns) are represented. The satisfactory agreement between the experimental conformational distribution and the predicted landscape anticipated from the DFT-D approach demonstrates the capabilities of a theoretical method that accounts for dispersive interactions. It also shows that the flaws, inherent to a resonant two-photon ionization detection scheme, often evoked for aromatic chromophores, do not seem to be significant in the case of Phe.

Diagnostics of Coronal Magnetic Fields Through the Hanle Effect in UV and IR Lines

NASA Astrophysics Data System (ADS)

Raouafi, Nour E.; Riley, Pete; Gibson, Sarah; Fineschi, Silvano; Solanki, Sami K.

2016-06-01

The plasma thermodynamics in the solar upper atmosphere, particularly in the corona, are dominated by the magnetic field, which controls the flow and dissipation of energy. The relative lack of knowledge of the coronal vector magnetic field is a major handicap for progress in coronal physics. This makes the development of measurement methods of coronal magnetic fields a high priority in solar physics. The Hanle effect in the UV and IR spectral lines is a largely unexplored diagnostic. We use magnetohydrodynamic (MHD) simulations to study the magnitude of the signal to be expected for typical coronal magnetic fields for selected spectral lines in the UV and IR wavelength ranges, namely the HI Ly-α and the He I 10830 Å lines. We show that the selected lines are useful for reliable diagnosis of coronal magnetic fields. The results show that the combination of polarization measurements of spectral lines with different sensitivities to the Hanle effect may be most appropriate for deducing coronal magnetic properties from future observations.

Quantum chemical calculation (electronic and topologic) and experimental (FT-IR, FT-Raman and UV) analysis of isonicotinic acid N-oxide

NASA Astrophysics Data System (ADS)

Karaca, Caglar; Atac, Ahmet; Karabacak, Mehmet

2015-04-01

In this work, the molecular conformation, vibrational and electronic analysis of isonicotinic acid N-oxide (iso-NANO) were presented in the ground state using experimental techniques (FT-IR, FT-Raman and UV) and density functional theory (DFT) employing B3LYP exchange correlation with the 6-311++G(d,p) basis set. The geometry optimization and energies associated possible two conformers (Rot-I and Rot-II) were computed. The vibrational spectra were calculated and fundamental vibrations were assigned on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method and PQS program. The obtained structures were analyzed with the Atoms in Molecules (AIMs) methodology. The computational results diagnose the most stable conformer of iso-NANO as the Rot-I form. Total density of state (TDOS) and partial density of state (PDOS) and also overlap population density of state (OPDOS) diagrams analysis for the most stable conformer (Rot-I) were calculated using the same method. Thermodynamic properties (heat capacity, entropy and enthalpy) of the title compound at different temperatures were calculated. As a result, the optimized geometry and calculated spectroscopic data show a good agreement with the experimental results.

Two aurone glycosides from heartwood of Pterocarpus santalinus.

PubMed

Kesari, Achyut Narayan; Gupta, Rajesh Kumar; Watal, Geeta

2004-12-01

Two new aurone glycosides, 6 hydroxy 5 methyl 3',4',5' trimethoxy aurone 4-O-alpha-L-rhamnopyranoside and 6,4' dihydroxy aurone 4-O-rutinoside have been isolated from the ethanolic extract of the wood of Pterocarpus santalinus. Their structures were determined on the basis of chemical and spectroscopic analysis (UV, IR, EIMS, (1)H and (13)C NMR).

Ionization-induced solvent migration in acetanilide-methanol clusters inferred from isomer-selective infrared spectroscopy.

PubMed

Weiler, Martin; Nakamura, Takashi; Sekiya, Hiroshi; Dopfer, Otto; Miyazaki, Mitsuhiko; Fujii, Masaaki

2012-12-07

We present the resonance-enhanced multiphoton ionization, infrared-ultraviolet hole burning (IR-UV HB), and IR dip spectra of the trans-acetanilide-methanol (AA-MeOH) cluster in the S(0), S(1), and cationic ground state (D(0)) in a supersonic jet. The IR-UV HB spectra demonstrate the co-existence of two isomers in S(0,1), in which MeOH binds either to the NH or the CO site of the peptide linkage in AA, denoted as AA(NH)-MeOH and AA(CO)-MeOH. When AA(CO)-MeOH is selectively ionized, its IR spectrum in D(0) is the same as that measured for AA(+) (NH)-MeOH. Thus, photoionization of AA(CO)-MeOH induces migration of MeOH from the CO to the NH site with 100% yield. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Synthesis, spectroscopic and thermal studies of the copper(II) aspartame chloride complex

NASA Astrophysics Data System (ADS)

Çakır, S.; Coşkun, E.; Naumov, P.; Biçer, E.; Bulut, İ.; İçbudak, H.; Çakır, O.

2002-08-01

Aspartame adduct of copper(II) chloride Cu(Asp) 2Cl 2·2H 2O (Asp=aspartame) is synthesized and characterized by elemental analysis, FT IR, UV/vis, ESR spectroscopies, TG, DTG, DTA measurements and molecular mechanics calculations. Aqueous solution of the green solid absorbs strongly at 774 and 367 nm. According to the FT IR spectra, the aspartame moiety coordinates to the copper(II) ion via its carboxylate ends, whereas the ammonium terminal groups give rise to hydrogen bonding network with the water, the chloride ions or neighboring carboxylate groups. The results suggest tetragonally distorted octahedral environment of the copper ions.

Quantitative proteomics and dynamic imaging of the nucleolus reveal distinct responses to UV and ionizing radiation.

PubMed

Moore, Henna M; Bai, Baoyan; Boisvert, François-Michel; Latonen, Leena; Rantanen, Ville; Simpson, Jeremy C; Pepperkok, Rainer; Lamond, Angus I; Laiho, Marikki

2011-10-01

The nucleolus is a nuclear organelle that coordinates rRNA transcription and ribosome subunit biogenesis. Recent proteomic analyses have shown that the nucleolus contains proteins involved in cell cycle control, DNA processing and DNA damage response and repair, in addition to the many proteins connected with ribosome subunit production. Here we study the dynamics of nucleolar protein responses in cells exposed to stress and DNA damage caused by ionizing and ultraviolet (UV) radiation in diploid human fibroblasts. We show using a combination of imaging and quantitative proteomics methods that nucleolar substructure and the nucleolar proteome undergo selective reorganization in response to UV damage. The proteomic responses to UV include alterations of functional protein complexes such as the SSU processome and exosome, and paraspeckle proteins, involving both decreases and increases in steady state protein ratios, respectively. Several nonhomologous end-joining proteins (NHEJ), such as Ku70/80, display similar fast responses to UV. In contrast, nucleolar proteomic responses to IR are both temporally and spatially distinct from those caused by UV, and more limited in terms of magnitude. With the exception of the NHEJ and paraspeckle proteins, where IR induces rapid and transient changes within 15 min of the damage, IR does not alter the ratios of most other functional nucleolar protein complexes. The rapid transient decrease of NHEJ proteins in the nucleolus indicates that it may reflect a response to DNA damage. Our results underline that the nucleolus is a specific stress response organelle that responds to different damage and stress agents in a unique, damage-specific manner.

In vitro TAXOL production, by Pestalotiopsis breviseta--a first report.

PubMed

Kathiravan, Govindarajan; Sri Raman, Vithiyanathan

2010-09-01

Coelomycetous fungi were screened for the production of TAXOL. TAXOL production of Pestalotiopsis breviseta fungi is confirmed by Ultra Violet (UV) spectroscopic analysis, Infra Red (IR) analysis, high performance liquid chromatography (HPLC), nuclear magnetic resonance (NMR) and LC-MASS spectroscopy. TAXOL isolated from the P. breviseta fungus was identical with authentic TAXOL and produces 0.064 mg/L (0.128% dry weight of fungal mat). Copyright (c) 2010 Elsevier B.V. All rights reserved.

Investigating the Photocatalytic Degradation of Oil Paint using ATR-IR and AFM-IR.

PubMed

Morsch, Suzanne; van Driel, Birgit A; van den Berg, Klaas Jan; Dik, Joris

2017-03-22

As linseed oil has a longstanding and continuing history of use as a binder in artistic paints, developing an understanding of its degradation mechanism is critical to conservation efforts. At present, little can be done to detect the early stages of oil paint deterioration due to the complex chemical composition of degrading paints. In this work, we use advanced infrared analysis techniques to investigate the UV-induced deterioration of model linseed oil paints in detail. Subdiffraction limit infrared analysis (AFM-IR) is applied to identify and map accelerated degradation in the presence of two different grades of titanium white pigment particles (rutile or anatase TiO 2 ). Differentiation between the degradation of these two formulations demonstrates the sensitivity of this approach. The identification of characteristic peaks and transient species residing at the paint surface allows infrared absorbance peaks related to degradation deeper in the film to be extricated from conventional ATR-FTIR spectra, potentially opening up a new approach to degradation monitoring.

Characterization of diffraction gratings scattering in uv and ir for space applications

NASA Astrophysics Data System (ADS)

Achour, Sakina; Kuperman-Le Bihan, Quentin; Etcheto, Pierre

2017-09-01

The use of Bidirectional Scatter Distribution Function (BSDF) in space industry and especially when designing telescopes is a key feature. Indeed when speaking about space industry, one can immediately think about stray light issues. Those important phenomena are directly linked to light scattering. Standard BSDF measurement goniophotometers often have a resolution of about 0.1° and are mainly working in or close to the visible spectrum. This resolution is far too loose to characterize ultra-polished surfaces. Besides, wavelength range of BSDF measurements for space projects needs to be done far from visible range. How can we measure BSDF of ultra-polished surfaces and diffraction gratings in the UV and IR range with high resolution? We worked on developing a new goniophometer bench in order to be able to characterize scattering of ultra-polished surfaces and diffraction gratings used in everyday space applications. This ten meters long bench was developed using a collimated beam approach as opposed to goniophotometer using focused beam. Sources used for IR characterization were CO2 (10.6?m) and Helium Neon (3.39?m) lasers. Regarding UV sources, a collimated and spatially filtered UV LED was used. The detection was ensure by a photomultiplier coupled with synchronous detection as well as a MCT InSb detector. The so-built BSDF measurement instrument allowed us to measure BSDF of ultra-polished surfaces as well as diffraction gratings with an angular resolution of 0.02° and a dynamic of 1013 in the visible range. In IR as well as in UV we manage to get 109 with same angular resolution of 0.02°. The 1m arm and translation stages allows us to measure samples up to 200mm. Thanks to such a device allowing ultra-polished materials as well as diffraction gratings scattering characterization, it is possible to implement those BSDF measurements into simulation software and predict stray light issues. This is a big help for space industry engineers to apprehend stray light due to surface finishes and to delete those effects before the whole project is done. We are now thinking of possible improvement on our optical bench to try to get dynamic in IR and UV similar to what we have in visible range (e.g. 1013).

Dependence of wind speed and UV albedo at Venus top cloud layer on topography and local time revealed from VMC images

NASA Astrophysics Data System (ADS)

Patsaeva, Marina; Khatuntsev, Igor; Turin, Alexander; Zasova, Ludmila; Bertaux, Jean-loup

2017-04-01

A set of UV (365 nm) and IR (965 nm) images obtained by the Venus Monitoring Camera (VMC) was used to study the circulation of the mesosphere at two altitude levels. Displacement vectors were obtained by wind tracking in automated mode for observation period from 2006 to 2014 for UV images [1,2] and from 2006 to 2012 for IR images. The long observation period and good longitude-latitude coverage by single measurements allowed us to focus on the study of the slow-periodic component. The influence of the underlying surface topography on the change of speed of the average zonal wind at UV level at low latitudes, discovered by visual methods has been described in [3]. Analysis of the longitude-latitude distribution of the zonal and meridional components for 172000 (257 orbits) digital individual wind measurements at UV level and for 32,000 (150 orbits) digital individual wind measurements at IR level allows us to compare the influence of Venus topography on the change of the zonal and meridional components at both cloud levels. At the UV level (67±2 km) longitudinal profiles of the zonal speed for different latitude bins in low latitudes correlate with surface profiles. These correlations are most noticeable in the region of Aphrodite Terra. The correlation shift depends on the surface height. Albedo profiles correlate with surface profiles also at high latitudes. Zonal speed profiles at low latitude (5-15°S) depend not only on altitude, but also on local time. Minimum of the zonal speed is observed over Aphrodite Terra (90-100°E) at about 12 LT. A diurnal harmonic with an extremum over Aphrodite Terra was found. It can be considered as a superposition of a solar-synchronous tide and a stationary wave caused by interaction of the windstream with the surface. At the IR level (55±4 km) a correlation between surface topography and meridional speed was found in the region 10-30°S. The average meridional flow is equatorward at the IR level, but in the region Aphrodite Terra it is poleward. Acknowledgements: M.V. Patsaeva, I.V. Khatuntsev and J.-L. Bertaux were supported by the Ministry of Education and Science of Russian Federation grant 14.W03.31.0017. References: [1] Khatuntsev, I.V., M.V. Patsaeva, D.V. Titov, N.I. Ignatiev, A.V. Turin, S.S. Limaye, W.J. Markiewicz, M. Almeida, T. Roatsch and R. Moissl (2013), Cloud level winds from the Venus Express Monitoring Camera imaging., Icarus, 226, 140-158. [2] Patsaeva, M.V., I.V. Khatuntsev, D.V. Patsaev, D.V. Titov, N.I. Ignatiev, W.J. Markiewicz, A.V. Rodin (2015), The relationship between mesoscale circulation and cloud morphology at the upper cloud level of Venus from VMC/Venus Express, Planet. Space Sci. 113(08), 100-108, doi:10.1016/j.pss.2015.01.013. [3] Bertaux, J.-L., I. V. Khatuntsev, A. Hauchecorne, W. J. Markiewicz, E. Marcq, S. Lebonnois, M. Patsaeva, A. Turin, and A. Fedorova (2016), Influence of Venus topography on the zonal wind and UV albedo at cloud top level: The role of stationary gravity waves, J. Geophys. Res. Planets, 121, 1087-1101, doi:10.1002/2015JE004958.

X-ray Follow-ups of XSS J12270-4859: A Low-mass X-ray Binary with Gamma-ray Fermi-LAT Association

NASA Technical Reports Server (NTRS)

deMartino, D.; Belloni, T.; Falanga, M.; Papitto, A.; Motta, S.; Pellizzoni, A.; Evangelista, Y.; Piano, G.; Masetti, N.; Mouchet, M.;

Surface Modified TiO2 Obscurants for Increased Safety and Performance

DTIC Science & Technology

2012-11-01

based obscurant devices in performance. 15. SUBJECT TERMS Obscurant, visible, IR , smoke, TiO2, aerosol, particle, surface modification...hexamethyldimethoxysilane IR Infrared wavelength LabRAM Lab scale Resonant Acoustic Mixer from Resodyn Corporation LPM Liters Per Minute M106 Currently fielded (Army...trinitrophloroglucinol UV-Vis Ultraviolet-visible wavelengths KEYWORDS Obscurant, visible, IR , smoke, TiO2, aerosol, particle, surface modification

Vibrational spectra and structures of neutral Si(m)C(n) clusters (m + n = 6): sequential doping of silicon clusters with carbon atoms.

PubMed

Savoca, Marco; Lagutschenkov, Anita; Langer, Judith; Harding, Dan J; Fielicke, André; Dopfer, Otto

2013-02-14

Vibrational spectra of mixed silicon carbide clusters Si(m)C(n) with m + n = 6 in the gas phase are obtained by resonant infrared-vacuum-ultraviolet two-color ionization (IR-UV2CI for n ≤ 2) and density functional theory (DFT) calculations. Si(m)C(n) clusters are produced in a laser vaporization source, in which the silicon plasma reacts with methane. Subsequently, they are irradiated with tunable IR light from an IR free electron laser before they are ionized with UV photons from an F(2) laser. Resonant absorption of one or more IR photons leads to an enhanced ionization efficiency for Si(m)C(n) and provides the size-specific IR spectra. IR spectra measured for Si(6), Si(5)C, and Si(4)C(2) are assigned to their most stable isomers by comparison with calculated linear absorption spectra. The preferred Si(m)C(n) structures with m + n = 6 illustrate the systematic transition from chain-like geometries for bare C(6) to three-dimensional structures for bare Si(6). In contrast to bulk SiC, carbon atom segregation is observed already for the smallest n (n = 2).

Infrared and Skin: Friend or Foe

PubMed Central

Barolet, Daniel; Christiaens, François; Hamblin, Michael R

2016-01-01

In the last decade, it has been proposed that the sun's IR-A wavelengths might be deleterious to human skin and that sunscreens, in addition to their desired effect to protect against UV-B and UV-A, should also protect against IR-A (and perhaps even visible light). Several studies showed that NIR may damage skin collagen content via an increase in MMP-1 activity in the same manner as is known for UVR. Unfortunately, the artificial NIR light sources used in such studies were not representative of the solar irradiance. Yet, little has been said about the other side of the coin. This article will focus on key information suggesting that IR-A may be more beneficial than deleterious when the skin is exposed to the appropriate irradiance/dose of IR-A radiation similar to daily sun exposure received by people in real life. IR-A might even precondition the skin – a process called photoprevention - from an evolutionary standpoint since exposure to early morning IR-A wavelengths in sunlight may ready the skin for the coming mid-day deleterious UVR. Consequently IR-A appears to be the solution, not the problem. It does more good than bad for the skin. It is essentially a question of intensity and how we can learn from the sun. PMID:26745730

Decontamination of soil washing wastewater using solar driven advanced oxidation processes.

PubMed

Bandala, Erick R; Velasco, Yuridia; Torres, Luis G

2008-12-30

Decontamination of soil washing wastewater was performed using two different solar driven advanced oxidation processes (AOPs): the photo-Fenton reaction and the cobalt/peroxymonosulfate/ultraviolet (Co/PMS/UV) process. Complete sodium dodecyl sulphate (SDS), the surfactant agent used to enhance soil washing process, degradation was achieved when the Co/PMS/UV process was used. In the case of photo-Fenton reaction, almost complete SDS degradation was achieved after the use of almost four times the actual energy amount required by the Co/PMS/UV process. Initial reaction rate in the first 15min (IR15) was determined for each process in order to compare them. Highest IR15 value was determined for the Co/PMS/UV process (0.011mmol/min) followed by the photo-Fenton reaction (0.0072mmol/min) and the dark Co/PMS and Fenton processes (IR15=0.002mmol/min in both cases). Organic matter depletion in the wastewater, as the sum of surfactant and total petroleum hydrocarbons present (measured as chemical oxygen demand, COD), was also determined for both solar driven processes. It was found that, for the case of COD, the highest removal (69%) was achieved when photo-Fenton reaction was used whereas Co/PMS/UV process yielded a slightly lower removal (51%). In both cases, organic matter removal achieved was over 50%, which can be consider proper for the coupling of the tested AOPs with conventional wastewater treatment processes such as biodegradation.

Probing the infrared counterparts of diffuse far-ultraviolet sources in the Galaxy

NASA Astrophysics Data System (ADS)

Saikia, Gautam; Shalima, P.; Gogoi, Rupjyoti; Pathak, Amit

2017-12-01

Recent availability of high quality infrared (IR) data for diffuse regions in the Galaxy and external galaxies have added to our understanding of interstellar dust. A comparison of ultraviolet (UV) and IR observations may be used to estimate absorption, scattering and thermal emission from interstellar dust. In this paper, we report IR and UV observations for selective diffuse sources in the Galaxy. Using archival mid-infrared (MIR) and far-infrared (FIR) observations from Spitzer Space Telescope, we look for counterparts of diffuse far-ultraviolet (FUV) sources observed by the Voyager, Far Ultraviolet Spectroscopic Explorer (FUSE) and Galaxy Evolution Explorer (GALEX) telescopes in the Galaxy. IR emission features at 8 μm are generally attributed to Polycyclic Aromatic Hydrocarbon (PAH) molecules, while emission at 24 μm are attributed to Very Small Grains (VSGs). The data presented here is unique and our study tries to establish a relation between various dust populations. By studying the FUV-IR correlations separately at low and high latitude locations, we have identified the grain component responsible for the diffuse FUV emission.

Stellar Populations of Highly Magnified Lensed Galaxies: Young Starbursts at Z approximately 2

NASA Technical Reports Server (NTRS)

Wuyts, Eva; Rigby, Jane R.; Gladders, Michael D.; Gilbank, David G.; Sharon, Keren; Gralla, Megan B.; Bayliss, Matthew B.

2012-01-01

We present a comprehensive analysis of the rest-frame UV to near-IR spectral energy distributions (SEDs) and rest-frame optical spectra of four of the brightest gravitationally lensed galaxies in the literature: RCSGA 032727-132609 at z = 1.70, MS1512-cB58 at z = 2.73, SGAS J152745.1+065219 at z = 2.76, and SGAS J122651.3+215220 at z = 2.92. This includes new Spitzer imaging for RCSGA0327 as well as new spectra, near-IR imaging and Spitzer imaging for SGAS1527 and SGAS1226. Lensing magnifications of 3-4 mag allow a detailed study of the stellar populations and physical conditions. We compare star formation rates (SFRs) as measured from the SED fit, the Ha and [O II] ?3727 emission lines, and the UV+IR bolometric luminosity where 24 micron photometry is available. The SFR estimate from the SED fit is consistently higher than the other indicators, which suggests that the Calzetti dust extinction law used in the SED fitting is too flat for young star-forming galaxies at z 2. Our analysis finds similar stellar population parameters for all four lensed galaxies: stellar masses (3-7) ? 10(exp 9)Solar M young ages approx 100 Myr, little dust content E(B - V) = 0.10-0.25, and SFRs around 20-100 solar M/ yr. Compared to typical values for the galaxy population at z approx. 2, this suggests we are looking at newly formed, starbursting systems that have only recently started the buildup of stellar mass. These results constitute the first detailed, uniform analysis of a sample of the growing number of strongly lensed galaxies known at z approx 2.

Laser desorption single-conformation UV and IR spectroscopy of the sulfonamide drug sulfanilamide, the sulfanilamide-water complex, and the sulfanilamide dimer.

PubMed

Uhlemann, Thomas; Seidel, Sebastian; Müller, Christian W

2017-06-07

We have studied the conformational preferences of the sulfonamide drug sulfanilamide, its dimer, and its monohydrated complex through laser desorption single-conformation UV and IR spectroscopy in a molecular beam. Based on potential energy curves for the inversion of the anilinic and the sulfonamide NH 2 groups calculated at DFT level, we suggest that the zero-point level wave function of the sulfanilamide monomer is appreciably delocalized over all four conformer wells. The sulfanilamide dimer, and the monohydrated complex each exhibit a single isomer in the molecular beam. The isomeric structures of the sulfanilamide dimer and the monohydrated sulfanilamide complex were assigned based on their conformer-specific IR spectra in the NH and OH stretch region. Quantum Theory of Atoms in Molecules (QTAIM) analysis of the calculated electron density in the water complex suggests that the water molecule is bound side-on in a hydrogen bonding pocket, donating one O-HO[double bond, length as m-dash]S hydrogen bond and accepting two hydrogen bonds, a NHO and a CHO hydrogen bond. QTAIM analysis of the dimer electron density suggests that the C i symmetry dimer structure exhibits two dominating N-HO[double bond, length as m-dash]S hydrogen bonds, and three weaker types of interactions: two CHO bonds, two CHN bonds, and a chalcogen OO interaction. Most interestingly, the molecular beam dimer structure closely resembles the R dimer unit - the dimer unit with the greatest interaction energy - of the α, γ, and δ crystal polymorphs. Interacting Quantum Atoms analysis provides evidence that the total intermolecular interaction in the dimer is dominated by the short-range exchange-correlation contribution.

Stellar Populations of Highly Magnified Lensed Galaxies Young Starburst at Z to Approximately 2

NASA Technical Reports Server (NTRS)

Wuyts, Eva; Rigby, Jane R.; Gladders, Michael D.; Gilbank, David G.; Sharon, Keren; Gralla, Megan B.; Bayliss, Matthew B.

2011-01-01

We present a comprehensive analysis of the rest-frame UV to near-IR spectral energy distributions and rest-frame optical spectra of four of the brightest gravitationally lensed galaxies in the literature: RCSGA 032727-132609 at z = 170, MS1512-cB58 at z = 2.73, SGAS J152745.1+065219 at z = 2.76 and SGAS J12265L3+215220 at z = 2.92. This includes new Spitzer imaging for RCSGA0327 as well as new spectra, near-IR imaging and Spitzer imaging for SGAS1527 and SGAS1226. Lensing magnifications of 3-4 magnitudes allow a detailed study of the stellar populations and physical conditions. We compare star formation rates as measured from the SED fit, the Ha and [O II] .(lambda)3727 emission lines, and the UV+IR bolometric luminosity where 24micron photometry is available. The SFR estimate from the SED fit is consistently higher than the other indicators, which suggests that the Calzetti dust extinction law used in the SED fitting is too flat for young star-forming galaxies at z approx. 2. Our analysis finds similar stellar population parameters for all four lensed galaxies: stellar masses 3 - 7 x 10(exp 9) Stellar mass, young ages approx. 100 Myr, little dust content E(B - V)=0.10-0.25, and star formation rates around 20- 100 Stellar mass/y. Compared to typical values for the galaxy population at z approx. 2, this suggests we are looking at newly formed, starbursting systems that have only recently started the build-up of stellar mass. These results constitute the first detailed, uniform analysis of a sample of the growing number of strongly lensed galaxies known at z approx. 2. Subject headings: galaxies: high-redshift, strong gravitational lensing, infrared: galaxies

Spectroscopic (FT-IR, FT-Raman, FT-NMR and UV-Vis) investigation on benzil dioxime using quantum computational methods

NASA Astrophysics Data System (ADS)

Bakkiyaraj, D.; Periandy, S.; Xavier, S.

2016-03-01

The spectral analysis of benzil dioxime is carried out using the FTIR, FT Raman, FT NMR and UV-Vis spectra of the compound with the help of quantum computations by density functional theories. The FT-IR (4000 - 400 cm-1) and FT-Raman (4000-100 cm-1) spectra are recorded in solid phase, the 1H and 13C NMR spectra in DMSO phase and the UV spectrum (200-400 nm) in ethanol phase. The different conformers of the compound and their minimum energies are studied by potential energy surface scan, using semi-empirical method PM6. The computed wavenumbers from different methods are scaled so as to agree with the experimental values and the scaling factors are reported. All the fundamental modes have been assigned based on the potential energy distribution (PED) values and the structure the molecule is analyzed interms of parameters like bond length, bond angle and dihedral angles predicted byB3LYP and CAM-B3LYP methods with cc-pVDZ basis sets. The values of dipole moment (μ), polarizability (α) and hyperpolarizability (β) of the molecule are reported, using which the non -linear optical property of the molecule is discussed. The HOMO-LUMO mappings are reported which reveals the different charge transfer possibilities within the molecule. The isotropic chemical shifts predicted for 1H and 13C atoms using gauge invariant atomic orbital (GIAO) theory show good agreement with experimental shifts and the same is discussed in comparison with atomic charges, predicted by Mullikan and APT charge analysis. NBO analysis is carried out to picture the probable electronic transitions in the molecule.

Mapping the Spatial Distribution of Dust Extinction in NGC 959 Using Broadband Visible and Mid-Infrared Filters

NASA Astrophysics Data System (ADS)

Tamura, K.; Jansen, R. A.; Windhorst, R. A.

2009-12-01

We present a method to estimate and map the two-dimensional distribution of dust extinction in the late-type spiral galaxy NGC 959 from the theoretical and observed flux ratio of optical V and mid-IR (MIR) 3.6 μm images. Our method is applicable to both young and old stellar populations for a range of metallicities, and is not restricted to lines of sight toward star-formation (SF) regions. We explore this method using a pixel-based analysis on images of NGC 959 obtained in the V band at the Vatican Advanced Technology Telescope and at 3.6 μm (L band) with Spitzer/Infrared Array Camera. We present the original and extinction corrected Galaxy Evolution Explorer (GALEX) far-UV (FUV) and near-UV (NUV) images, as well as optical UBVR images of NGC 959. While the dust lanes are not clearly evident at GALEX resolution, our dust map clearly traces the dust that can be seen silhouetted against the galaxy's disk in the high-resolution Hubble Space Telescope (HST) images of NGC 959. The advantages of our method are (1) it only depends on two relatively common broadband images in the optical V band and in the MIR at 3.6 μm (but adding a near-UV band improves its fidelity); and (2) it is able to map the two-dimensional spatial distribution of dust within a galaxy. This powerful tool could be used to measure the detailed distribution of dust extinction within higher redshift galaxies to be observed with, e.g., the Hubble Space Telescope (HST)/WFC3 (optical near-IR) and James Webb Space Telescope (mid-IR), and to distinguish properties of dust within galaxy bulges, spiral arms, and inter-arm regions.

FT-IR, FT-Raman, UV spectra and DFT calculations on monomeric and dimeric structure of 2-amino-5-bromobenzoic acid.

PubMed

Karabacak, Mehmet; Cinar, Mehmet

2012-02-01

In this work, the molecular conformation, vibrational and electronic transition analysis of 2-amino-5-bromobenzoic acid (2A5BrBA) were presented for the ground state using experimental techniques (FT-IR, FT-Raman and UV) and density functional theory (DFT) employing B3LYP exchange correlation with the 6-311++G(d,p) basis set. FT-IR and FT-Raman spectra were recorded in the regions of 400-4000 cm(-1) and 50-4000 cm(-1), respectively. There are four conformers, C1, C2, C3 and C4 for this molecule. The geometrical parameters, energies and wavenumbers have been obtained for all four conformers. The computational results diagnose the most stable conformer of 2A5BrBA as the C1 form. The complete assignments of fundamental vibrations were performed on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method. Raman activities calculated by DFT method have been converted to the corresponding Raman intensities using Raman scattering theory. The UV spectra of investigated compound were recorded in the region of 200-400 nm for ethanol and water solutions. The electronic properties were evaluated with help of time-dependent DFT (TD-DFT) theoretically and results were compared with experimental observations. The thermodynamic properties of the studied compound at different temperatures were calculated, revealing the correlations between standard heat capacity, standard entropy, standard enthalpy changes and temperatures. The observed and the calculated geometric parameters, vibrational wavenumbers and electronic transitions were compared with observed data and found to be in good agreement. Copyright © 2011 Elsevier B.V. All rights reserved.

Spectroscopic investigations (FT-IR, UV, 1H and 13C NMR) and DFT/TD-DFT calculations of potential analgesic drug 2-[2-(dimethylamino)ethyl]-6-methoxy-4-(pyridin-2-yl)-1(2H)-phthalazinone

NASA Astrophysics Data System (ADS)

Sroczyński, Dariusz; Malinowski, Zbigniew

2017-12-01

The theoretical molecular geometry and the IR, UV, 1H and 13C NMR spectroscopic properties of 2-[2-(dimethylamino)ethyl]-6-methoxy-4-(pyridin-2-yl)-1(2H)-phthalazinone with the previously demonstrated in vivo analgesic activity were characterized. The conformational analysis, performed using the molecular mechanics method with the General AMBER Force Field (GAFF) and the Density Functional Theory (DFT) approach with the B3LYP hybrid functional and the 6-31 + g(d) basis sets, allowed to determine the most stable rotamer. The theoretical molecular geometry of this conformer was then calculated at the B3LYP/6-311++g(d,p) level of theory, and its phthalazinone core was compared with the experimental geometry of 1(2H)-phthalazinone. The calculated vibrational frequencies and the potential energy distribution enabled to assign the theoretical vibrational modes to the experimental FT-IR bands. The UV spectrum calculated with the Time-Dependent Density Functional Theory (TD-DFT) method in methanol identified the main electronic transitions and their character. 1H and 13C NMR chemical shifts simulated by the Gauge-Independent Atomic Orbital (GIAO) method in chloroform confirmed the previous assignment of the experimental resonance signals. The stability of the molecule was considered taking into account the hyperconjugation and electron density delocalization effects evaluated by the Natural Bond Orbital (NBO) method. The calculated spatial distribution of molecular electrostatic potential made possible to estimate the regions with nucleophilic and electrophilic properties. The results of the potentiodynamic polarization measurements were also indicated the corrosion inhibition activity of the title compound on 100Cr6 bearing steel in 1 mol dm-3 HCl solution.

Rifaximin Stability: A Look at UV, IR, HPLC, and Turbidimetry Methods.

PubMed

Kogawa, Ana Carolina; Salgado, Hérida Regina Nunes

2018-03-01

The study of the stability of medicines is mandated by the International Conference on Harmonization and the World Health Organization. Rifaximin, an antimicrobial marketed in the form of tablets, has no record of stability studies. Thus, the objective of the present work was to investigate the behavior and stability of rifaximin tablets for 6 months under simultaneous conditions of temperature and humidity by UV, IR, HPLC, and turbidimetry techniques. After 6 months of stability study, rifaximin tablets were shown to obey zero-order kinetics when analyzed by physicochemical methods and second-order kinetics when analyzed by a microbiological method. However, the UV method was not suitable for the evaluation of rifaximin. IR, HPLC, and turbidimetry methods can already be used to evaluate the stability of rifaximin tablets. It is important to analyze products with more than one type of method before releasing results mainly in the case of antimicrobial products in which the association of physicochemical and microbiological techniques must be a rule. Rifaximin tablets can be considered stable after 6 months under conditions of 40 ± 2°C and 75 ± 5% relative humidity.

Experimental and theoretical studies on IR, Raman, and UV-Vis spectra of quinoline-7-carboxaldehyde.

PubMed

Kumru, M; Küçük, V; Kocademir, M; Alfanda, H M; Altun, A; Sarı, L

2015-01-05

Spectroscopic properties of quinoline-7-carboxaldehyde (Q7C) have been studied in detail both experimentally and theoretically. The FT-IR (4000-50 cm(-1)), FT-Raman (4000-50 cm(-1)), dispersive-Raman (3500-50 cm(-1)), and UV-Vis (200-400 nm) spectra of Q7C were recorded at room temperature (25 °C). Geometry parameters, potential energy surface about CCH(O) bond, harmonic vibrational frequencies, IR and Raman intensities, UV-Vis spectrum, and thermodynamic characteristics (at 298.15K) of Q7C were computed at Hartree-Fock (HF) and density functional B3LYP levels employing the 6-311++G(d,p) basis set. Frontier molecular orbitals, molecular electrostatic potential, and Mulliken charge analyses of Q7C have also been performed. Q7C has two stable conformers that are energetically very close to each other with slight preference to the conformer that has oxygen atom of the aldehyde away from the nitrogen atom of the quinoline. Copyright © 2014 Elsevier B.V. All rights reserved.

Quantum potential induced UV-IR coupling in analogue Hawking radiation: From Bose-Einstein condensates to canonical acoustic black holes

NASA Astrophysics Data System (ADS)

Sarkar, Supratik; Bhattacharyay, A.

2017-09-01

Arising out of a nonlocal nonrelativistic Bose-Einstein condensates (BEC), we present an analogue gravity model up to O (ξ2) accuracy (ξ being the healing length of the condensate) in the presence of the quantum potential term for a canonical acoustic black hole in (3 +1 )D spacetime, where the series solution of the free minimally coupled KG equation for the large-length-scale massive scalar modes is derived. We systematically address the issues of the presence of the quantum potential term being the root cause of a UV-IR coupling between short-wavelength primary modes which are supposedly Hawking-radiated through the sonic horizon and the large-wavelength secondary modes. In the quantum gravity experiments of analogue Hawking radiation within the scope of the laboratory set up, this UV-IR coupling is inevitable, and one cannot get rid of these large-wavelength excitations which would grow over space by gaining energy from the short-wavelength Hawking-radiated modes. We identify the characteristic feature in the growth rate(s) that would distinguish these primary and secondary modes.

Molecular structure, vibrational spectroscopic (FT-IR, FT-Raman), UV-vis spectra, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis, thermodynamic properties of benzophenone 2,4-dicarboxylic acid by ab initio HF and density functional method

NASA Astrophysics Data System (ADS)

Chaitanya, K.

2012-02-01

The FT-IR (4000-450 cm -1) and FT-Raman spectra (3500-100 cm -1) of benzophenone 2,4-dicarboxylic acid (2,4-BDA) have been recorded in the condensed state. Density functional theory calculation with B3LYP/6-31G(d,p) basis set have been used to determine ground state molecular geometries (bond lengths and bond angles), harmonic vibrational frequencies, infrared intensities, Raman activities and bonding features of the title compounds. The assignments of the vibrational spectra have been carried out with the help of normal co-ordinate analysis (NCA) following the scaled quantum mechanical force field (SQMFF) methodology. The first order hyperpolarizability ( β0) and related properties ( β, α0 and Δ α) of 2,4-BDA is calculated using HF/6-31G(d,p) method on the finite-field approach. The stability of molecule has been analyzed by using NBO analysis. The calculated first hyperpolarizability shows that the molecule is an attractive molecule for future applications in non-linear optics. The calculated HOMO and LUMO energies show that charge transfer occurs within these molecules. Mulliken population analysis on atomic charges is also calculated. Because of vibrational analyses, the thermodynamic properties of the title compound at different temperatures have been calculated. Finally, the UV-vis spectra and electronic absorption properties were explained and illustrated from the frontier molecular orbitals.

Photo-, sono- and sonophotocatalytic degradation of methylene blue using Fe3O4/ZrO2 composites catalysts

NASA Astrophysics Data System (ADS)

Kristianto, Y.; Taufik, A.; Saleh, R.

2017-07-01

In the present work, magnetite material Fe3O4/ZrO2 with various molar ratios was prepared by the two-step method (sol-gel followed by the ultrasonic-assisted method). The as-prepared samples were fairly characterized by various characterization methods, such as X-ray Diffraction (XRD), Vibrating Sample Magnetometer (VSM), Fourier Transform Infrared (FT-IR) and Thermal Gravimetric Analysis (TGA). The catalytic performance of the as-prepared samples was evaluated based on the degradation of methylene blue under UV light, ultrasound and combination of UV and ultrasound irradiation. The results revealed that the sample with Fe3O4:ZrO2 molar ratio of 0.5:1 showed the best catalytic performance under UV, ultrasound and UV + ultrasound irradiation. The degradation of methylene blue follows the order: sonophotocatalytic > sonocatalytic > photocatalytic. In addition, the effect of various scavengers has also been studied. Furthermore, all prepared samples could be used as a convenient recyclable catalyst.

Synthesis and characterization of ligational behavior of curcumin drug towards some transition metal ions: Chelation effect on their thermal stability and biological activity

NASA Astrophysics Data System (ADS)

Refat, Moamen S.

2013-03-01

Complexes of Cr(III), Mn(II), Fe(III), Co(II), Ni(II), Cu(II) and Zn(II) with curcumin ligand as antitumor activity were synthesized and characterized by elemental analysis, conductometry, magnetic susceptibility, UV-Vis, IR, Raman, ESR, 1H-NMR spectroscopy, X-ray diffraction analysis of powdered samples and thermal analysis, and screened for antimicrobial activity. The IR spectral data suggested that the ligand behaves as a monobasic bidentate ligand towards the central metal ion with an oxygen's donor atoms sequence of both sbnd OH and Cdbnd O groups under keto-enol structure. From the microanalytical data, the stoichiometry of the complexes 1:2 (metal:ligand) was found. The ligand and their metal complexes were screened for antibacterial activity against Escherichia Coli, Staphylococcus aureus, Bacillus subtilis and Pseudomonas aeruginosa and fungicidal activity against Aspergillus flavus and Candida albicans.

Sonochemical synthesis and DFT studies of nano novel Schiff base cadmium complexes: Green, efficient, recyclable catalysts and precursors of Cd NPs

NASA Astrophysics Data System (ADS)

Parsaee, Zohreh

2017-10-01

Novel asymmetric (N4) Schiff bases (Ln, n = 1-3) and their nanosized cadmium complexes derived of 4,4'-(pentylazanediyl) dibenzaldehyde and aminobenzaldehyde are synthesized by sonochemical method and characterized based on physicochemical analysis including 1H NMR, 13C NMR, SEM, TGA, Mass, FT-IR, UV-Vis spectroscopy, elemental analysis, magnetic moment and molar conductance measurements. According to the analytic results of the NMR, UV-Vis and magnetic moment studies, it is found that the geometrical structures of these complexes [CdII2LnCl4], (L = C45H40N5X, X = CH3, Cl, OH) are square planer. The synthesized complexes were so effective as nanocatalyst on the oxidation of primary and secondary alcohols. The oxidation reactions were carried out in ethyl-methyl-imidazolium ionic liquid in presence of NaOCl. In addition Cd NPs were synthesized through the thermal decomposition of mentioned complexes and characterized by using FT-IR, SEM, TEM, EDX and XRD methods, which indicated close accordance to the standard pattern of CdO nanoparticles and an acceptable size at the nanorange (22-27 nm). Furthermore geometrical optimization of the Cd2LnCl4 calculated using DFT/B3LYP with LanL2DZ/6-311+G (d,p) level. The electronic parameter including HOMO-LUMO orbitals, bond gap, chemical hardness-softness, electronegativity, electrophilicity, NMR chemical shifts and IR frequencies were calculated. The calculated NMR shifts and vibrational frequencies showed excellent agreement with experimental data.

Comparative analysis of methods for real-time analytical control of chemotherapies preparations.

PubMed

Bazin, Christophe; Cassard, Bruno; Caudron, Eric; Prognon, Patrice; Havard, Laurent

2015-10-15

Control of chemotherapies preparations are now an obligation in France, though analytical control is compulsory. Several methods are available and none of them is presumed as ideal. We wanted to compare them so as to determine which one could be the best choice. We compared non analytical (visual and video-assisted, gravimetric) and analytical (HPLC/FIA, UV/FT-IR, UV/Raman, Raman) methods thanks to our experience and a SWOT analysis. The results of the analysis show great differences between the techniques, but as expected none us them is without defects. However they can probably be used in synergy. Overall for the pharmacist willing to get involved, the implementation of the control for chemotherapies preparations must be widely anticipated, with the listing of every parameter, and remains according to us an analyst's job. Copyright © 2015 Elsevier B.V. All rights reserved.

Spectral reconstruction analysis for enhancing signal-to-noise in time-resolved spectroscopies

NASA Astrophysics Data System (ADS)

Wilhelm, Michael J.; Smith, Jonathan M.; Dai, Hai-Lung

2015-09-01

We demonstrate a new spectral analysis for the enhancement of the signal-to-noise ratio (SNR) in time-resolved spectroscopies. Unlike the simple linear average which produces a single representative spectrum with enhanced SNR, this Spectral Reconstruction analysis (SRa) improves the SNR (by a factor of ca. 0 . 6 √{ n } ) for all n experimentally recorded time-resolved spectra. SRa operates by eliminating noise in the temporal domain, thereby attenuating noise in the spectral domain, as follows: Temporal profiles at each measured frequency are fit to a generic mathematical function that best represents the temporal evolution; spectra at each time are then reconstructed with data points from the fitted profiles. The SRa method is validated with simulated control spectral data sets. Finally, we apply SRa to two distinct experimentally measured sets of time-resolved IR emission spectra: (1) UV photolysis of carbonyl cyanide and (2) UV photolysis of vinyl cyanide.

Synthesis, characterization and optical properties of non-traditional tellurite-selenite glasses

NASA Astrophysics Data System (ADS)

Bachvarova-Nedelcheva, A.; Iordanova, R.; Kostov, K. L.; Ganev, V.; Yordanov, St.

2014-06-01

This study continues our investigations on non-traditional tellurite-selenite amorphous materials. Two glasses containing TeO2, SeO2, MoO3 and V2O5 were obtained at high oxygen pressure (P = 36 MPa) using pure oxides as precursors. The real bulk chemical composition of both glasses was verified by LA-ICP-MS method. The glasses were characterized by X-ray diffraction, Scanning Electron Microscopy (SEM), Differential Thermal Analysis (DTA), UV-Vis, XPS, IR and EPR spectroscopy. According to DTA the glass transition temperature (Tg) is below 300 °C. Both glasses were subjected to heat treatment (300 °C - 12 h) and as a result no crystallization was observed. The main building units (TeO3, TeO4, Mo2O8, and SеО3) were determined by IR and X-ray photoelectron spectroscopy and the existence of mixed bridging bonds only, which build up the amorphous network. It was established by UV-Vis that the obtained glasses are transparent above 550 nm and they were red colored.

A new μ3-oxo-centered tri-nuclear carboxyl bridged iron (III) complex with thio-methyl groups in the periphery: Structural, spectroscopic and electrochemical studies

NASA Astrophysics Data System (ADS)

Lu, Maofeng; Chen, Tingting; Wang, Miao; Jiang, Guomin; Lu, Tianhong; Jiang, Guoqing; Du, Jiangyan

2014-02-01

A tri-nuclear iron (III) complex [Fe3(μ3-O)(O2CC6H4SCH3)6(Py)3]FeCl4 has been synthesized and characterized by X-ray crystallography, Surface enhanced Raman Scattering (SERS), Fourier Transform Infra Red (FT-IR), Ultraviolet-Visible (UV-Vis) spectroscopy and Thermogravimetric analysis (TGA)/Differential scanning calorimetry (DSC). The functionalized thio-methyl groups around the periphery of the complex 1 may provide binding sites to the surface of some specific materials, such as noble metals. The Ag sols and complex 1-Ag sol had been characterized by SERS and UV-Vis spectroscopy. The complex 1 were also self-assembled on gold electrode by AuS bond, exhibiting an irreversible process at E1/2 = 0.967 V (ΔE = 0.525 V). Meanwhile the Raman spectra were compared with FT-IR, and the results indicated that the strong Raman lines either correspond to weak Infrared absorptions or are absent in the Infrared spectra.

Quantum computational studies, spectroscopic (FT-IR, FT-Raman and UV-Vis) profiling, natural hybrid orbital and molecular docking analysis on 2,4 Dibromoaniline

NASA Astrophysics Data System (ADS)

Abraham, Christina Susan; Prasana, Johanan Christian; Muthu, S.; Rizwana B, Fathima; Raja, M.

2018-05-01

The research exploration will comprise of investigating the molecular structure, vibrational assignments, bonding and anti-bonding nature, nonlinear optical, electronic and thermodynamic nature of the molecule. The research is conducted at two levels: First level employs the spectroscopic techniques - FT-IR, FT-Raman and UV-Vis characterizing techniques; at second level the data attained experimentally is analyzed through theoretical methods using and Density Function Theories which involves the basic principle of solving the Schrodinger equation for many body systems. A comparison is drawn between the two levels and discussed. The probability of the title molecule being bio-active theoretically proved by the electrophilicity index leads to further property analyzes of the molecule. The target molecule is found to fit well with Centromere associated protein inhibitor using molecular docking techniques. Higher basis set 6-311++G(d,p) is used to attain results more concurrent to the experimental data. The results of the organic amine 2, 4 Dibromoaniline is analyzed and discussed.

Spectroscopic and structural study of the newly synthesized heteroligand complex of copper with creatinine and urea.

PubMed

Gangopadhyay, Debraj; Singh, Sachin Kumar; Sharma, Poornima; Mishra, Hirdyesh; Unnikrishnan, V K; Singh, Bachcha; Singh, Ranjan K

2016-02-05

Study of copper complex of creatinine and urea is very important in life science and medicine. In this paper, spectroscopic and structural study of a newly synthesized heteroligand complex of copper with creatinine and urea has been discussed. Structural studies have been carried out using DFT calculations and spectroscopic analyses were carried out by FT-IR, Raman, UV-vis absorption and fluorescence techniques. The copper complex of creatinine and the heteroligand complex were found to have much increased water solubility as compared to pure creatinine. The analysis of FT-IR and Raman spectra helps to understand the coordination properties of the two ligands and to determine the probable structure of the heteroligand complex. The LIBS spectra of the heteroligand complex reveal that the complex is free from other metal impurities. UV-visible absorption spectra and the fluorescence emission spectra of the aqueous solution of Cu-Crn-urea heteroligand complex at different solute concentrations have been analyzed and the complex is found to be rigid and stable in its monomeric form at very low concentrations. Copyright © 2015 Elsevier B.V. All rights reserved.

Adsorption behavior and mechanism of acidic blue 25 dye onto cucurbit[8]uril: A spectral and DFT study

NASA Astrophysics Data System (ADS)

Luo, Hanhan; Huang, Xiangyu; Luo, Yuhan; Li, Zhuang; Li, Lan; Gao, Chao; Xiong, Jinyan; Li, Wei

2018-03-01

The acidic blue 25 (AB25) dye was efficiently adsorbed by CB [8]; the saturated adsorption capacity (qexp) reached 434.8 mg/g and was far higher than those of previous reported adsorbents. The Langmuir and Freundich isotherms were used to fit the equilibrium data, and the results showed that the Freundlich isotherm seemed to agree better with the AB25 adsorption. The adsorption kinetics followed the pseudo-second-order model. Calculated thermodynamic parameters showed that the adsorption of AB25 onto CB [8] was a spontaneous and enthalpy-driven process. The adsorption mechanism was explored by N2 adsorption-desorption, TG, FT-IR, UV-vis as well as MD simulation and DFT calculations. TG analysis revealed that a new inclusion complex was produced, and FT-IR,UV-vis spectrum and DFT calculations verify its structure. In this inclusion complex, the AB25 dye molecule inserted into cavities of CB [8] from portal, and the sulfonate and phenyl groups stayed in the hydrophobic cavity. TDDFT calculations indicated that all excitation arisen from π → π* transition.

One-step synthesis and characterizations of cerium oxide nanoparticles in an ambient temperature via Co-precipitation method

NASA Astrophysics Data System (ADS)

Pujar, Malatesh S.; Hunagund, Shirajahammad M.; Desai, Vani R.; Patil, Shivaprasadgouda; Sidarai, Ashok H.

2018-04-01

We report the simple Co-precipitation method for the synthesis of Cerium oxide (CeO2) nanoparticles (NPs) in an ambient temperature. We have taken the Cerium (III) nitrate hexahydrate (Ce(NO3)3.6H2O) and Sodium hydroxide (NaOH) as the precursors. The obtained NPs were analyzed using the UV-Vis spectrophotometer, Fourier transform infrared spectroscopy (FT-IR) and X-ray diffraction (XRD). The obtained results signify that UV-Vis spectrum exhibited a well-defined absorption peak at 274 nm and the estimated energy gap (Eg) is 4.05 eV. The FT-IR analysis provides the supporting evidence for the presence of bonding of O-H, nitrates, alcohols and O-Ce-O vibrations. The XRD result reveals that the synthesized CeO2 NPs was crystallite with cubic phase structure and the estimated average crystallite size of CeO2 NPs using Scherer's and W-H method was significantly different due to their assumptions. Further, it is purposed to study their photocatalytic biological activities.

Synthesis and Characterization of C-Cinnamal Calix [4] Resorsinarena from Cinnamon Oil Waste West Sumatra

NASA Astrophysics Data System (ADS)

Etika, S. B.; Nasra, E.; Rilaztika, I.

2018-04-01

Synthesis and characterization of compound C-Cinnamal Calix [4] Resorsinarena (CCCR) of cinnamon oil waste have been done. This study was aimed to synthesis and characterize C-Cinnamal Calix [4] Resorsinarena from cinnamaldehyde violated cinnamon oil waste. C-Cinnamal Calix [4] Resorsinarena was synthesized by electrophilic substitution reaction of cinnamaldehyde isolated by the acid and resorcinol at 77oC temperature for 2 hour. The data analysis spectrum UV-VIS and FT-IR showed that the compound isolated cinnamaldehyde same as pure cinnamaldehyde compound. The characterization of C-Cinnamal Calix [4] Resorsinarena in the form of reddish-colored solids with melting point 3580C by using UV-VIS showed the presence of double bond, FT-IR showed the absorption at the wave number 3323,94 cm-1 indicating the ‑OH group, the wave number 1610,94 cm-1 showed the vibration C=C, the strong region absorption of 1500,86 cm-1 indicating the presence of an aromatic ring, the at 1442,88 cm-1 wave number indicating the presence of CH3.

Spectroscopic studies on sidewall carboxylic acid functionalization of multi-walled carbon nanotubes with valine.

PubMed

Deborah, M; Jawahar, A; Mathavan, T; Dhas, M Kumara; Benial, A Milton Franklin

2015-03-15

The valine functionalized multi-walled carbon nanotubes (MWCNTS) were prepared and characterized by using XRD, UV-Vis, FT-IR, EPR, SEM, and EDX, spectroscopic techniques. The enhanced XRD peak (002) intensity was observed for valine functionalized MWCNTs compared with oxidized MWCNTs, which is likely due to sample purification by acid washing. UV-Vis study shows the formation of valine functionalized MWCNTs. FT-IR study confirms the presence of functional groups of oxidized MWCNTs and valine functionalized MWCNTs. The ESR line shape analysis indicates that the observed EPR line shape is a Gaussian line shape. The g-values indicate that the systems are isotropic in nature. The morphology study was carried out for oxidized MWCNTs and valine functionalized MWCNTs by using SEM. The EDX spectra revealed that the high purity of oxidized MWCNTs and valine functionalized MWCNTs. The functionalization has been chosen because, functionalization of CNTs with amino acids makes them soluble and biocompatible. Thus, they have potential applications in the field of biosensors and targeted drug delivery. Copyright © 2014 Elsevier B.V. All rights reserved.

Synthesis and characterization of nano TiO2-SiO2: PVA composite - a novel route

NASA Astrophysics Data System (ADS)

Venckatesh, Rajendran; Balachandaran, Kartha; Sivaraj, Rajeshwari

2012-07-01

A novel, simple, less time consuming and cost-effective sol-gel method has been developed to synthesize nano titania-silica with polyvinyl alcohol (PVA) composite relatively at low temperature in acidic pH. Titania sol is prepared by hydrolysis of titanium tetrachloride and was mixed with silicic acid and tetrahydrofuran mixture. The reaction was carried out under vigorous stirring for 6 h and dried at room temperature with the addition of PVA solution. The resulting powders were characterized by X-ray diffraction, scanning electron microscopy, transmission electron microscopy, Fourier transform infrared (FT-IR), UV-visible spectroscopy and thermal techniques. The grain size of the particles was calculated by X-ray diffraction; surface morphology and chemical composition were determined from scanning electron microscopy-energy dispersive spectroscopy; metal oxide stretching was confirmed from FT-IR spectroscopy; bandgap was calculated using UV-visible spectroscopy, and thermal stability of the prepared composite was determined by thermogravimetric/differential thermal analysis. Since TiO2 got agglomerated on the surface of SiO2, effective absorptive sites increase which in turn increase the photocatalytic efficiency of the resulting composite.

Required technologies for a lunar optical UV-IR synthesis array

NASA Technical Reports Server (NTRS)

Johnson, Stewart W.; Wetzel, John P.

1992-01-01

A Lunar Optical UV-IR Synthesis Array (LOUISA) proposed to take advantage of the characteristics of the lunar environment requires appropriate advances in technology. These technologies are in the areas of contamination/interference control, test and evaluation, manufacturing, construction, autonomous operations and maintenance, power and heating/cooling, stable precision structures, optics, parabolic antennas, and communications/control. LOUISA needs to be engineered to operate for long periods with minimal intervention by humans or robots. What is essential for LOUISA operation is enforcement of a systems engineering approach that makes compatible all lunar operations associated with habitation, resource development, and science.

Generation of radicals in hard biological tissues under the action of laser radiation

NASA Astrophysics Data System (ADS)

Sviridov, Alexander P.; Bagratashvili, Victor N.; Sobol, Emil N.; Omelchenko, Alexander I.; Lunina, Elena V.; Zhitnev, Yurii N.; Markaryan, Galina L.; Lunin, Valerii V.

2002-07-01

The formation of radicals upon UV and IR laser irradiation of some biological tissues and their components was studied by the EPR technique. The radical decay kinetics in body tissue specimens after their irradiation with UV light were described by various models. By the spin trapping technique, it was shown that radicals were not produced during IR laser irradiation of cartilaginous tissue. A change in optical absorption spectra and the dynamics of optical density of cartilaginous tissue, fish scale, and a collagen film under exposure to laser radiation in an air, oxygen, and nitrogen atmosphere was studied.

A review of visible, near-IR, and mid-IR transitions in rare-earth doped glass waveguides for remote sensing and LIDAR

NASA Astrophysics Data System (ADS)

Jha, Animesh

2006-12-01

In the review article we explain the recent investigations on rare-earth doped glass and optical fibres for designing lasers which may be suitable for remote sensing and LIDAR applications. The paper explains the importance of engineering efficient lasing transitions in visible (480-650 nm) for generating UV lasers via one-stage harmonic generation. Besides visible transitions, we also demonstrate the transitions in near- and mid-IR via near-IR pumping scheme.

Synthesis of silver nanoparticles from stem bark of Cochlospermum religiosum (L.) Alston: an important medicinal plant and evaluation of their antimicrobial efficacy

NASA Astrophysics Data System (ADS)

Sasikala, A.; Linga Rao, M.; Savithramma, N.; Prasad, T. N. V. K. V.

2015-10-01

The use of different parts of plants for the synthesis of nanoparticles is considered as a green technology as it does not involve any harmful chemicals. Herein, we report on rapid biosynthesis of silver nanoparticles (SNPs) from aqueous stem bark extract of Cochlospermum religiosum a medicinal plant. The reduced silver nanoparticles were characterized by using UV-Visible spectroscopy (UV-Vis), X-ray diffraction (XRD), scanning electron microscopy (SEM), energy dispersive X-ray analysis, atomic force microscopy, and Fourier transform infrared (FT-IR). The UV-Visible spectrum of the aqueous medium containing silver nanoparticles showed an absorption peak at around 445 nm, XRD showed that the particles are crystalline in nature, with a face-centered cubic structure and the SEM images showed that the spherical-shaped silver nanoparticles were observed and the size range was found to be 20-35 nm. FT-IR spectroscopy analysis revealed that carbohydrate, polyphenols, and protein molecules were involved in the synthesis and capping of silver nanoparticles. These phytosynthesized SNPs were tested for their antimicrobial activity and it analyzed by measuring the inhibitory zone. Cochlospermum religiosum aqueous stem bark extract of SNPs showed highest toxicity to Staphylococcus followed by Pseudomonas, Escherichia coli and Bacillus and lowest toxicity towards Proteus. Whereas in fungal species highest inhibition zone against Aspergillus flavus followed by Rhizopus, Fusarium, and Curvularia, and minimum inhibition zone was observed against Aspergillus niger species. The outcome of this study could be useful for the development of value added products from indigenous medicinal plants of India for nanotechnology-based biomedical applications.

Solar Spectral Irradiance Variations in 240 - 1600 nm During the Recent Solar Cycles 21 - 23

NASA Astrophysics Data System (ADS)

Pagaran, J.; Weber, M.; Deland, M. T.; Floyd, L. E.; Burrows, J. P.

2011-08-01

Regular solar spectral irradiance (SSI) observations from space that simultaneously cover the UV, visible (vis), and the near-IR (NIR) spectral region began with SCIAMACHY aboard ENVISAT in August 2002. Up to now, these direct observations cover less than a decade. In order for these SSI measurements to be useful in assessing the role of the Sun in climate change, records covering more than an eleven-year solar cycle are required. By using our recently developed empirical SCIA proxy model, we reconstruct daily SSI values over several decades by using solar proxies scaled to short-term SCIAMACHY solar irradiance observations to describe decadal irradiance changes. These calculations are compared to existing solar data: the UV data from SUSIM/UARS, from the DeLand & Cebula satellite composite, and the SIP model (S2K+VUV2002); and UV-vis-IR data from the NRLSSI and SATIRE models, and SIM/SORCE measurements. The mean SSI of the latter models show good agreement (less than 5%) in the vis regions over three decades while larger disagreements (10 - 20%) are found in the UV and IR regions. Between minima and maxima of Solar Cycles 21, 22, and 23, the inferred SSI variability from the SCIA proxy is intermediate between SATIRE and NRLSSI in the UV. While the DeLand & Cebula composite provide the highest variability between solar minimum and maximum, the SIP/Solar2000 and NRLSSI models show minimum variability, which may be due to the use of a single proxy in the modeling of the irradiances. In the vis-IR spectral region, the SCIA proxy model reports lower values in the changes from solar maximum to minimum, which may be attributed to overestimations of the sunspot proxy used in modeling the SCIAMACHY irradiances. The fairly short timeseries of SIM/SORCE shows a steeper decreasing (increasing) trend in the UV (vis) than the other data during the descending phase of Solar Cycle 23. Though considered to be only provisional, the opposite trend seen in the visible SIM data challenges the validity of proxy-based linear extrapolation commonly used in reconstructing past irradiances.

OXIDANT FORMATION IN THE GENERATION OF OZONE

EPA Science Inventory

Ozone samples generated by UV photolysis and silent electric discharge upon air or oxygen were examined to determine if other oxidants were formed. Chemical and physical methods (IR and UV spectroscopy) failed to show the presence of such oxidants. Absence of such oxidants was al...

Synthesis of metal complexes involving Schiff base ligand with methylenedioxy moiety: spectral, thermal, XRD and antimicrobial studies.

PubMed

Sundararajan, M L; Jeyakumar, T; Anandakumaran, J; Karpanai Selvan, B

2014-10-15

Metal complexes of Zn(II), Cd(II), Ni(II), Cu(II), Fe(III), Co(II), Mn(II) Hg(II), and Ag(I) have been synthesized from Schiff base ligand, prepared by the condensation of 3,4-(methylenedioxy)aniline and 5-bromo salicylaldehyde. All the compounds have been characterized by using elemental analysis, molar conductance, FT-IR, UV-Vis, (1)H NMR, (13)C NMR, mass spectra, powder XRD and thermal analysis (TG/DTA) technique. The elemental analysis suggests the stoichiometry to be 1:1 (metal:ligand). The FT-IR, (1)H NMR, (13)C NMR and UV-Vis spectral data suggest that the ligand coordinate to the metal atom by imino nitrogen and phenolic oxygen as bidentate manner. Mass spectral data further support the molecular mass of the compounds and their structure. Powder XRD indicates the crystalline state and morphology of the ligand and its metal complexes. The thermal behaviors of the complexes prove the presence of lattice as well as coordinated water molecules in the complexes. Melting point supports the thermal stability of all the compounds. The in vitro antimicrobial effects of the synthesized compounds were tested against five bacterial and three fungal species by well diffusion method. Antioxidant activities have also been performed for all the compounds. Metal complexes show more biological activity than the Schiff base. Copyright © 2014 Elsevier B.V. All rights reserved.

The intercomparison of ozone measured from the SME and Nimbus-7 satellites on short and long time scales

NASA Technical Reports Server (NTRS)

Chandra, S.; Mcpeters, R. D.; Srivastava, D. N.

1986-01-01

The spatial and temporal characteristics of ozone density measured from the SBUV (Solar Backscatter Ultraviolet) spectrometer on Nimbus-7 and the UV and the UV and the IR spectrometers on SME (Solar Mesosphere Explorer) are compared in the altitude region near 50 km where the three data sets overlap. Their temporal characteristics, when averaged over the same longitude range, are remarkably similar with respect to seasonal variations and short term fluctuations induced by transient planetary waves. The long term trends in the three data sets, however, differ significantly with each other. Over the three year period after 1982 ozone mixing ratio at 1 mb decreased by about 10 percent based on SEUV measurements but increased by 12 and 30 percent respectively based on SME-IR and SME-UV measurements. None of these estimates are consistent with the predicted decrease of about 2 percent based on solar UV flux and temperature changes during this period.

Effects of temperature and SDS on the structure of beta-glycosidase from the thermophilic archaeon Sulfolobus solfataricus.

PubMed Central

D'auria, S; Barone, R; Rossi, M; Nucci, R; Barone, G; Fessas, D; Bertoli, E; Tanfani, F

1997-01-01

The effects of temperature and SDS on the three-dimensional organization and secondary structure of beta-glycosidase from the thermophilic archaeon Sulfolobus solfataricus were investigated by CD, IR spectroscopy and differential scanning calorimetry. CD spectra in the near UV region showed that the detergent caused a remarkable change in the protein tertiary structure, and far-UV CD analysis revealed only a slight effect on secondary structure. Infrared spectroscopy showed that low concentrations of the detergent (up to 0.02%) induced slight changes in the enzyme secondary structure, whereas high concentrations caused the alpha-helix content to increase at high temperatures and prevented protein aggregation. PMID:9169619

Post Flight Analysis of Optical Specimens from MISSE7

NASA Technical Reports Server (NTRS)

Stewart, Alan F.; Finckenor, Miria

2012-01-01

More than 100 optical specimens were flown on the MISSE7 platform. These included bare substrates in addition to coatings designed to exhibit clearly defined or enhanced sensitivity to the accumulation of contamination. Measurements were performed using spectrophotometers operating from the UV through the IR as well as ellipsometry. Results will be presented in addition to discussion of the best options for design of samples for future exposure experiments.

Lignin transformations and reactivity upon ozonation in aqueous media

NASA Astrophysics Data System (ADS)

Khudoshin, A. G.; Mitrofanova, A. N.; Lunin, V. V.

2012-03-01

The reaction of ozone with lignin in aqueous acidic solutions is investigated. The Danckwerst model is used to describe the kinetics of gas/liquid processes occurring in a bubble reactor. The efficient ozonation rate of a soluble lignin analog, sodium lignosulfate, is determined. The main lines of the reaction between ozone and lignin are revealed on the basis of kinetic analysis results and IR and UV spectroscopy data.

The variation in surface morphology and hardness of human deciduous teeth samples after laser irradiation

NASA Astrophysics Data System (ADS)

Khalid, Arooj; Bashir, Shazia; Akram, Mahreen; Salman Ahmed, Qazi

2017-11-01

The variation in surface morphology and hardness of human deciduous teeth samples has been investigated after laser irradiation at different wavelengths and energies. Nd:YAG was employed as a source of irradiation for IR (1064 nm) and visible (532 nm) radiation, whereas an excimer laser was used as the source of UV (248 nm) radiation. Scanning electron microscope (SEM) analysis was carried out to reveal the surface morphological evolution of teeth samples. Vickers microhardness tester was employed to investigate the modifications in the hardness of the laser-treated samples. It is observed from SEM analysis that IR wavelength is responsible for ablation of collagen matrix and intertubular dentine. For visible radiation, the ablation of collagen along with hydroxypatite is observed. With UV radiation, the ablation of peritubular dentine is dominant and is responsible for the sealing of tubules. The decrease in hardness at lower energy for both wavelengths is due to the evaporation of carbon content. With increasing energy, evaporation of water along with carbon content, and resolidification and re-organization of inorganic content causes the increase in hardness of the treated dentine. SEM as well as microhardness analyses reveal that laser wavelengths and energy of laser radiation significantly influence the surface morphology and hardness of samples.

On the Spatially Resolved Star Formation History in M51. I. Hybrid UV+IR Star Formation Laws and IR Emission from Dust Heated by Old Stars

NASA Astrophysics Data System (ADS)

Eufrasio, R. T.; Lehmer, B. D.; Zezas, A.; Dwek, E.; Arendt, R. G.; Basu-Zych, A.; Wiklind, T.; Yukita, M.; Fragos, T.; Hornschemeier, A. E.; Markwardt, L.; Ptak, A.; Tzanavaris, P.

2017-12-01

We present LIGHTNING, a new spectral energy distribution fitting procedure, capable of quickly and reliably recovering star formation history (SFH) and extinction parameters. The SFH is modeled as discrete steps in time. In this work, we assumed lookback times of 0-10 Myr, 10-100 Myr, 0.1-1 Gyr, 1-5 Gyr, and 5-13.6 Gyr. LIGHTNING consists of a fully vectorized inversion algorithm to determine SFH step intensities and combines this with a grid-based approach to determine three extinction parameters. We apply our procedure to the extensive far-UV-to-far-IR photometric data of M51, convolved to a common spatial resolution and pixel scale, and make the resulting maps publicly available. We recover, for M51a, a peak star formation rate (SFR) between 0.1 and 5 Gyr ago, with much lower star formation activity over the past 100 Myr. For M51b, we find a declining SFR toward the present day. In the outskirt regions of M51a, which includes regions between M51a and M51b, we recover an SFR peak between 0.1 and 1 Gyr ago, which corresponds to the effects of the interaction between M51a and M51b. We utilize our results to (1) illustrate how UV+IR hybrid SFR laws vary across M51 and (2) provide first-order estimates for how the IR luminosity per unit stellar mass varies as a function of the stellar age. From the latter result, we find that IR emission from dust heated by stars is not always associated with young stars and that the IR emission from M51b is primarily powered by stars older than 5 Gyr.

Ytterbium-porphyrins as a new class of the luminescent labels

NASA Astrophysics Data System (ADS)

Tsvirko, M.; Korovin, Yu; Rusakova, N.

2007-08-01

New complexes of ytterbium with asymmetric porphyrins containing substituents in β-positions and hydrophobic meso-(monophenyl-p-oxypropyl)triphenylporphyrin (OPP) were obtained and characterized by elemental analysis, IR, UV-Vis absorption and luminescence spectroscopy. Electronic absorption, luminescence and luminescence excitation spectra of these complexes were studied at 295 K in DMF solutions and in the water-lecithin medium. The 4f-luminescence of ytterbium-porphyrins in the near infrared (IR) spectral region (λmax = 980 nm) is observed under excitation in Soret band (400-430 nm). The effect of substituent in porphyrin macroring on the 4f-luminescent properties was also investigated. The conjugates of these compounds with protein molecules - bovine serum albumin (BSA) were investigated as well. These compounds are interesting at the initial stage of diagnostics of tumor tissues as IR-luminescent probes due to their spectral-luminescent characteristics and some biochemical properties.

One trinucleus dimethine cyanine dye: Experimental and theoretical studies on molecular structure as well as absorption and fluorescence properties

NASA Astrophysics Data System (ADS)

Zhang, D. D.; Wang, L. Y.; Su, J. J.; Zhang, X. F.; Lei, Y. B.; Zhai, G. H.; Wen, Z. Y.

2013-05-01

A kind of trinucleus dimethine cyanine dye: 1-methyl-2,6-bis[2-(furan-2-yl)vinyl]pyridinium iodide (1) was synthesized and characterized by 1H NMR, 13C NMR, IR, MS, UV-Vis spectroscopy and elemental analysis. The crystals of dye 1, obtained from slow evaporation of solvent acetone, crystallized in the triclinic space group P - 1 with a = 9.6501(16) Å, b = 10.2308(17) Å, c = 10.7341(17) Å, V = 887.2(3) Å3, and Z = 2 (at 298(2) K), and it was stabilized by the hydrogen bonds and intermolecular face-to-face π⋯π aromatic stacking interactions. Crystallographic, IR, 1H NMR and UV-Vis data of dye 1 were compared with the results of density functional theory (DFT) method, and the calculated molecular geometries, vibrational bands, 1H NMR chemical shifts and UV-Vis maximum absorption were consistent with the experimental results. The fluorescence spectra were predicted in four different solvents with CIS/PCM methods. Compared with experimental values, the absolute deviations of emission maxima were -17.4 nm in chloroform, 6.3 nm in DMSO, 4.9 nm in methanol, and 6.8 nm in water, respectively. And the experimental fluorescence spectra were nicely reproduced by the simulated fluorescence spectra for each solvent.

[Study on the relationship between structure and spectroscopy of two compounds containing 2,2'-bipy and [MoO3] cluster skeletons].

PubMed

Zhang, Zi-Ming; Chen, Yi-Ping; You, Zhu-Chai; Su, Liu-Qin; Wang, Hao; Sun, Yan-Qiong

2013-11-01

Two compounds of molybdate with 2, 2'-bipy and [MoO3]: [(2, 2'-bipy)2 (MoO3)3]n (I) and [(2, 2'-bipy) (MoO3)]n (II) were successfully synthesized by hydrothermal synthesis method with programmable temperature control. In order to clarify the relationship between the structure and spectroscopy of these two compounds, both of them were characterized by means of X-ray powder diffraction (XRD), Fourier transform infrared spectra(FTIR), thermal perturbation 2D-IR correlation spectrum (2D-IR COS), thermogravimetric analysis(TGA), scanning electron microscopy(SEM), High temperature infrared analysis, UV-Vis DRS adsorption spectra and solid fluorescence spectrum to investigate the relationship between structure and properties of the title compounds. The powder XRD patterns of the complexes are well matched with the simulation based on single-crystal analysis, which indicate that compound I and II are in a pure phase. The characteristics of vibration frequency of FTIR and thermal perturbation relative spectral response of 2D-IR peak is consistent with thecompound I and II structure analysis. The synchronous and asynchronous correlation 2D-IR spectra of compounds also identified the compounds I and II molybdenum-oxygen cluster skeletons sequencing of vibration intensity change with temperature consistent with the high temperature infrared analysis. Through the TGA and high temperature infrared analysis it was found that the decomposition temperature was more than 300 degrees C and maximum weight losses rates above 800 degrees C, which suggest that they have good thermal stability. According to the UV-Vis DRS spectrum of the compound I and II there exists a wide ultraviolet absorption band in a range of 225 to 350 nm. The compound I and II steady-state fluorescence spectrum under the excitation of 277 and 295 nm respectively revealed compound I and II have the strongest emission peak at 460 and 480 nm respectively. This paper illustrates the coordination situation of these two compounds, and reveals the inherent law of valence electrons in molecule energy level transition. In the meantime it was verified that the weak interaction not only plays a role of stability in the frame of the structure of the complexes, but also plays an important role in heat resistance.

Photochemical isomerizations of thiosemicarbazide, a matrix isolation study.

PubMed

Rostkowska, Hanna; Lapinski, Leszek; Kozankiewicz, Boleslaw; Nowak, Maciej J

2012-10-11

Two thione conformers of monomeric thiosemicarbazide were trapped from the gas phase into a low-temperature Ar matrix. A phototransformation converting the less stable form of the compound into the most stable conformer was induced by irradiation with near-IR (λ = 1462 nm) or UV (λ > 320 nm) light. This photoeffect allowed separation of the IR spectra of the observed thione forms. The structures of both observed isomers were identified by comparison of the separated experimental IR spectra with the spectra theoretically predicted for two most stable forms of the compound. The population ratio of the two conformers in an Ar matrix, prior to any irradiation, was estimated to be equal ≈2:1. Irradiation of matrix-isolated thiosemicarbazide with shorter-wavelength UV (λ > 270 nm) light induced a phototautomeric reaction generating thiol forms of the compound.

Multifunctional optical correlator for picosecond ultraviolet laser pulse measurement

DOE PAGES

Rakhman, Abdurahim; Wang, Yang; Garcia, Frances; ...

2014-01-01

A compact optical correlator system that measures both the autocorrelation between two infrared (IR) lights and the cross-correlation between an IR and an ultraviolet (UV) light using a single nonlinear optical crystal has been designed and experimentally demonstrated. The rapid scanning of optical delay line, switching between auto and cross-correlations, crystal angle tuning, and data acquisition and processing are all computer controlled. Pulse widths of an IR light from a mode-locked laser are measured by the correlator and the results are compared with a direct measurement using a high-speed photodetector system. The correlator has been used to study the parametermore » dependence of the pulse width of a macropulse UV laser designed for laser-assisted hydrogen ion (H-) beam stripping for the Spallation Neutron Source at Oak Ridge National Laboratory.« less

A new optically transparent silicon containing polyimide film

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kumar, D.; Gupta, A.D.

1995-12-31

A new optically transparent, heat-resistant, flexible silicon containing polyimide (PI)(SIDA-BAPB) film has been developed. It was characterized by UV-Visible, FT-IR, differential scanning calorimetery (DSC), thermomechanical analysis (TMA) and thermogravimetric (TGA) analysis. The developed film showed high optical transparency in the 350-600 nm range of electromagnetic spectrum. The DSC analysis of the film showed glass transition temperature (T{sub g}) at 200{degrees}C. The dynamic thermogravimetric analysis (TGA) demonstrated its polymer decomposition temperature at 425{degrees}C. The char yield of the amorphous film in nitrogen at 800{degrees}C was 61%.

Multifunctional Nanotherapeutic System for Advanced Prostate Cancer

DTIC Science & Technology

2012-10-01

aqueous part was again dialyzed against fresh deionized water two times for 12 hours. After dialysis the whole content was lyophilized using Freeze ... dryer (VirTis).The conjugate was characterized using UV visible spectroscopy, FT-IR spectroscopy and proton NMR. The results of the UV –Visible

Solution-processed nanoparticle super-float-gated organic field-effect transistor as un-cooled ultraviolet and infrared photon counter.

PubMed

Yuan, Yongbo; Dong, Qingfeng; Yang, Bin; Guo, Fawen; Zhang, Qi; Han, Ming; Huang, Jinsong

2013-01-01

High sensitivity photodetectors in ultraviolet (UV) and infrared (IR) range have broad civilian and military applications. Here we report on an un-cooled solution-processed UV-IR photon counter based on modified organic field-effect transistors. This type of UV detectors have light absorbing zinc oxide nanoparticles (NPs) sandwiched between two gate dielectric layers as a floating gate. The photon-generated charges on the floating gate cause high resistance regions in the transistor channel and tune the source-drain output current. This "super-float-gating" mechanism enables very high sensitivity photodetectors with a minimum detectable ultraviolet light intensity of 2.6 photons/μm(2)s at room temperature as well as photon counting capability. Based on same mechansim, infrared photodetectors with lead sulfide NPs as light absorbing materials have also been demonstrated.

Spectroscopic (vibrational, NMR and UV-vis.) and quantum chemical investigations on 4-hexyloxy-3-methoxybenzaldehyde.

PubMed

Abbas, Ashgar; Gökce, Halil; Bahçeli, Semiha

2016-01-05

In this study, the 4-hexyloxy-3-methoxybenzaldehyde compound as one of the derivatives of vanillin which is a well known flavoring agent, C14H20O3, has been investigated by experimentally and extensively utilizing density functional theory (DFT) at the B3LYP/6-311++G(d,p) level. In this context, the optimized geometry, vibrational frequencies, (1)H and (13)C NMR chemical shifts, UV-vis. (in gas phase and in methanol solvent) spectra, HOMO-LUMO analysis, molecular electrostatic potential (MEP), thermodynamic parameters and atomic charges of 4-hexyloxy-3-methoxybenzaldehyde have been calculated. In addition, theoretically predicted IR, Raman and UV-vis. (in gas phase and in methanol solvent) spectra of the mentioned molecule have been constructed. The results calculated were compared with the experimental data. Copyright © 2015 Elsevier B.V. All rights reserved.

Observing interactions between DNA bases using ion dip spectroscopy.

NASA Astrophysics Data System (ADS)

Vries Mattanjah, De

2002-03-01

We investigate biomolecular building blocks and their clusters with each other and with water on a single molecular level. The motivation is the need to distinguish between intrinsic molecular properties and those that result from the biological environment. This is achieved by a combination of laser desorption and jet cooling, applied to aromatic amino acids, small peptides containing those, purine bases and nucleosides. This approach is coupled with a number of gas phase laser spectroscopic techniques. We will present results for DNA bases guanine, adenine, cytosine, and their derivatives, for which we obtained tautomer selected vibronic spectra. Capitalizing on these results we use these bases as chromophores to study interactions in single base pairs, obtained by formation of clusters of laser desorbed bases in a supersonic beam. For analysis we employ both UV/UV and IR/UV ion-dip spectroscopy, the results of which we compare with ab initio calculations.

Global structure and composition of the martian atmosphere with SPICAM on Mars express

NASA Astrophysics Data System (ADS)

Bertaux, Jean-Loup; Korablev, O.; Fonteyn, D.; Guibert, S.; Chassefière, E.; Lefèvre, F.; Dimarellis, E.; Dubois, J. P.; Hauchecorne, A.; Cabane, M.; Rannou, P.; Levasseur-Regourd, A. C.; Cernogora, G.; Quémerais, E.; Hermans, C.; Kockarts, G.; Lippens, C.; de Maziere, M.; Moreau, D.; Muller, C.; Neefs, E.; Simon, P. C.; Forget, F.; Hourdin, F.; Talagrand, O.; Moroz, V. I.; Rodin, A.; Sandel, B.; Stern, A.

SPectroscopy for the Investigation of the Characteristics of the Atmosphere of Mars (SPICAM) Light, a light-weight (4.7 kg) UV-IR instrument to be flown on Mars Express orbiter, is dedicated to the study of the atmosphere and ionosphere of Mars. A UV spectrometer (118-320 nm, resolution 0.8 nm) is dedicated to nadir viewing, limb viewing and vertical profiling by stellar and solar occultation (3.8 kg). It addresses key issues about ozone, its coupling with H2O, aerosols, atmospheric vertical temperature structure and ionospheric studies. UV observations of the upper atmosphere will allow studies of the ionosphere through the emissions of CO, CO+, and CO2+, and its direct interaction with the solar wind. An IR spectrometer (1.0-1.7 μm, resolution 0.5-1.2 nm) is dedicated primarily to nadir measurements of H2O abundances simultaneously with ozone measured in the UV, and to vertical profiling during solar occultation of H2O, CO2, and aerosols. The SPICAM Light near-IR sensor employs a pioneering technology acousto-optical tunable filter (AOTF), leading to a compact and light design. Overall, SPICAM Light is an ideal candidate for future orbiter studies of Mars, after Mars Express, in order to study the interannual variability of martian atmospheric processes. The potential contribution to a Mars International Reference Atmosphere is clear.

UV-IR mixing in nonassociative Snyder ϕ4 theory

NASA Astrophysics Data System (ADS)

Meljanac, Stjepan; Mignemi, Salvatore; Trampetic, Josip; You, Jiangyang

2018-03-01

Using a quantization of the nonassociative and noncommutative Snyder ϕ4 scalar field theory in a Hermitian realization, we present in this article analytical formulas for the momentum-conserving part of the one-loop two-point function of this theory in D -, 4-, and 3-dimensional Euclidean spaces, which are exact with respect to the noncommutative deformation parameter β . We prove that these integrals are regularized by the Snyder deformation. These results indicate that the Snyder deformation does partially regularize the UV divergences of the undeformed theory, as it was proposed decades ago. Furthermore, it is observed that different nonassociative ϕ4 products can generate different momentum-conserving integrals. Finally, most importantly, a logarithmic infrared divergence emerges in one of these interaction terms. We then analyze sample momentum nonconserving integral qualitatively and show that it could exhibit IR divergence too. Therefore, infrared divergences should exist, in general, in the Snyder ϕ4 theory. We consider infrared divergences at the limit p →0 as UV/IR mixings induced by nonassociativity, since they are associated to the matching UV divergence in the zero-momentum limit and appear in specific types of nonassociative ϕ4 products. We also discuss the extrapolation of the Snyder deformation parameter β to negative values as well as certain general properties of one-loop quantum corrections in Snyder ϕ4 theory at the zero-momentum limit.

Looking at Art in the IR and UV

NASA Astrophysics Data System (ADS)

Falco, Charles

2013-03-01

Starting with the very earliest cave paintings art has been created to be viewed by the unaided eye and, until very recently, it wasn't even possible to see it at wavelengths outside the visible spectrum. However, it is now possible to view paintings, sculptures, manuscripts, and other cultural artifacts at wavelengths from the x-ray, through the ultraviolet (UV), to well into the infrared (IR). Further, thanks to recent advances in technology, this is becoming possible with hand-held instruments that can be used in locations that were previously inaccessible to anything but laboratory-scale image capture equipment. But, what can be learned from such ``non-visible'' images? In this talk I will briefly describe the characteristics of high resolution UV and IR imaging systems I developed for this purpose by modifying high resolution digital cameras. The sensitivity of the IR camera makes it possible to obtain images of art ``in situ'' with standard museum lighting, resolving features finer than 0.35 mm on a 1.0x0.67 m painting. I also have used both it and the UV camera in remote locations with battery-powered illumination sources. I will illustrate their capabilities with images of various examples of Western, Asian, and Islamic art in museums on three continents, describing how these images have revealed important new information about the working practices of artists as famous as Jan van Eyck. I also will describe what will be possible for this type of work with new capabilities that could be developed within the next few years. This work is based on a collaboration with David Hockney, and benefitted from image analys research supported by ARO grant W911NF-06-1-0359-P00001.

Experimental Evaluation of Turbidity Impact on the Fluence Rate Distribution in a UV Reactor Using a Microfluorescent Silica Detector.

PubMed

Li, Mengkai; Li, Wentao; Wen, Dong; Qiang, Zhimin; Blatchley, Ernest R

2017-11-21

Turbidity is a common parameter used to assess particle concentration in water using visible light. However, the fact that particles play multiple roles (e.g., scattering, refraction, and reflection) in influencing the optical properties of aqueous suspensions complicates examinations of their effects on ultraviolet (UV) photoreactor performance. To address this issue, UV fluence rate (FR) distributions in a photoreactor containing various particle suspensions (SiO 2 , MgO, and TiO 2 ) were measured using a microfluorescent silica detector (MFSD). Reflectance of solid particles, as well as transmittance and scattering properties of the suspensions were characterized at UV, visible, and infrared (IR) wavelengths. The results of these measurements indicated that the optical properties of all three particle types were similar at visible and IR wavelengths, but obvious differences were evident in the UV range. The FR results indicated that for turbidity associated with SiO 2 and MgO suspensions, the weighted average FR (WAFR) increased relative to deionized water. These increases were attributed to low particle photon absorption and strong scattering. In contrast, the WAFR values decreased with increasing turbidity for TiO 2 suspensions because of their high particle photon absorption and low scattering potential. The findings also indicate that measurements of scattering and transmittance at UV wavelengths can be used to quantify the effects of turbidity on UV FR distributions.

Observation sequences and onboard data processing of Planet-C

NASA Astrophysics Data System (ADS)

Suzuki, M.; Imamura, T.; Nakamura, M.; Ishi, N.; Ueno, M.; Hihara, H.; Abe, T.; Yamada, T.

Planet-C or VCO Venus Climate Orbiter will carry 5 cameras IR1 IR 1micrometer camera IR2 IR 2micrometer camera UVI UV Imager LIR Long-IR camera and LAC Lightning and Airglow Camera in the UV-IR region to investigate atmospheric dynamics of Venus During 30 hr orbiting designed to quasi-synchronize to the super rotation of the Venus atmosphere 3 groups of scientific observations will be carried out i image acquisition of 4 cameras IR1 IR2 UVI LIR 20 min in 2 hrs ii LAC operation only when VCO is within Venus shadow and iii radio occultation These observation sequences will define the scientific outputs of VCO program but the sequences must be compromised with command telemetry downlink and thermal power conditions For maximizing science data downlink it must be well compressed and the compression efficiency and image quality have the significant scientific importance in the VCO program Images of 4 cameras IR1 2 and UVI 1Kx1K and LIR 240x240 will be compressed using JPEG2000 J2K standard J2K is selected because of a no block noise b efficiency c both reversible and irreversible d patent loyalty free and e already implemented as academic commercial software ICs and ASIC logic designs Data compression efficiencies of J2K are about 0 3 reversible and 0 1 sim 0 01 irreversible The DE Digital Electronics unit which controls 4 cameras and handles onboard data processing compression is under concept design stage It is concluded that the J2K data compression logics circuits using space

The study of the martian atmosphere from top to bottom with SPICAM light on mars express

NASA Astrophysics Data System (ADS)

Bertaux, Jean-Loup; Fonteyn, D.; Korablev, O.; Chassefière, E.; Dimarellis, E.; Dubois, J. P.; Hauchecorne, A.; Cabane, M.; Rannou, P.; Levasseur-Regourd, A. C.; Cernogora, G.; Quemerais, E.; Hermans, C.; Kockarts, G.; Lippens, C.; de Maziere, M.; Moreau, D.; Muller, C.; Neefs, B.; Simon, P. C.; Forget, F.; Hourdin, F.; Talagrand, O.; Moroz, V. I.; Rodin, A.; Sandel, B.; Stern, A.

2000-10-01

SPICAM Light is a small UV-IR instrument selected for Mars Express to recover most of the science that was lost with the demise of Mars 96, where the SPICAM set of sensors was dedicated to the study of the atmosphere of Mars (Spectroscopy for the investigation of the characteristics of the atmosphere of mars). The new configuration of SPICAM Light includes optical sensors and an electronics block. A UV spectrometer (118-320 nm, resolution 0.8 nm) is dedicated to Nadir viewing, limb viewing and vertical profiling by stellar occultation (3.8 kg). It addresses key issues about ozone, its coupling with H 2O, aerosols, atmospheric vertical temperature structure and ionospheric studies. An IR spectrometer (1.2- 4.8 μm, resolution 0.4-1 nm) is dedicated to vertical profiling during solar occultation of H 2O, CO 2, CO, aerosols and exploration of carbon compounds (3.5 kg). A nadir looking sensor for H 2O abundances (1.0- 1.7 μm, resolution 0.8 nm) is recently included in the package (0.8 kg). A simple data processing unit (DPU, 0.9 kg) provides the interface of these sensors with the spacecraft. In nadir orientation, SPICAM UV is essentially an ozone detector, measuring the strongest O 3 absorption band at 250 nm in the spectrum of the solar light scattered back from the ground. In the stellar occultation mode the UV Sensor will measure the vertical profiles of CO 2, temperature, O 3, clouds and aerosols. The density/temperature profiles obtained with SPICAM Light will constrain and aid in the development of the meteorological and dynamical atmospheric models, from the surface to 160 km in the atmosphere. This is essential for future missions that will rely on aerocapture and aerobraking. UV observations of the upper atmosphere will allow study of the ionosphere through the emissions of CO, CO +, and CO 2+, and its direct interaction with the solar wind. Also, it will allow a better understanding of escape mechanisms and estimates of their magnitude, crucial for insight into the long-term evolution of the atmosphere. The SPICAM Light IR sensor is inherited from the IR solar part of the SPICAM solar occultation instrument of Mars 96. Its main scientific objective is the global mapping of the vertical structure of H 2O, CO 2, CO, HDO, aerosols, atmospheric density, and temperature by the solar occultation. The wide spectral range of the IR spectrometer and its high spectral resolution allow an exploratory investigation addressing fundamental question of the possible presence of carbon compounds in the Martian atmosphere. Because of severe mass constraints this channel is still optional. An additional nadir near IR channel that employs a pioneering technology acousto-optical tuneable filter (AOTF) is dedicated to the measurement of water vapour column abundance in the IR simultaneously with ozone measured in the UV. It will be done at much lower telemetry budget compared to the other instrument of the mission, planetary fourier spectrometer (PFS).

Exploring Mercury's Surface in UltraViolet from Orbit

NASA Astrophysics Data System (ADS)

Izenberg, N.

2017-12-01

The MESSENGER Mission's Ultraviolet and Visible Spectrometer (UVVS) component of its Mercury Atmosphere and Surface Composition Spectrometer (MASCS) instrument obtained approximately 4600 point observations of Mercury's surface in middle ultraviolet (MUV; 210 nm - 300 nm) and far ultraviolet (FUV; 119.1 - 122.5 nm and 129.2 - 131.5 nm) wavelengths over the course of its orbital mission, mostly in Mercury's southern hemisphere. Given the very low (<1 to 2 wt %) average abundance of iron in the silicates of Mercury observed by multiple MESSENGER instruments, the near- to middle-ultraviolet wavelengths encompassing the oxygen metal charge transfer band (<400 nm), which is more sensitive to the presence of iron than the classic 1 micron absorption band, provides potentially useful additional compositional insight into the top layer of Mercury's regolith. The presence of nano- and microphase carbon also has potentially significant expression in the ultraviolet, and the interplay and variation between carbon and iron in mercury surface materials is an active area of investigation. Analysis of middle-UV surface reflectance and parameters appear to support the presence of varying amounts of carbon in different spectral or geologic units on Mercury. Far-UV reflectance data is currently under-utilized, but analysis of lunar surface by the Lunar Reconnaissance Orbiter (LRO) Lyman Alpha Mapping Project (LAMP) indicate that the data are sensitive to both composition and space weathering. The far-UV reflectance from MASCS may provide similar information for the Mercury surface, complementing results from longer wavelengths. MESSENGER data products for surface reflectance include middle-UV reflectance spectra, ultraviolet far-UV reflectance values, combined middle-UV through near-infrared spectra (210 nm - 1450 nm), a global `spectral cube' of near-UV to near-IR, and an upcoming UV spectral cube.

Computational Design of Tunable UV-Vis-IR Filters Based on Silver Nanoparticle Arrays

NASA Astrophysics Data System (ADS)

Waters, Michael; Shi, Guangsha; Kioupakis, Emmanouil

We propose design strategies to develop selective optical filters in the UV-Vis-IR spectrum using the surface plasmon response of silver nanoparticle arrays. Our finite-difference time-domain simulations allow us to rapidly evaluate many nanostructures comprising simple geometries while varying their shape, height, width, and spacing. Our results allow us to identify trends in the filtering spectra as well as the relative amount of absorption and reflection. Optical filtering with nanoparticles is applicable to any transparent substrate and can be easily adapted to existing manufacturing processes while keeping the total cost of materials low. This work was supported by Guardian Industries Corp.

UV-vis, IR and 1H NMR spectroscopic studies and characterization of ionic-pair crystal violet-oxytetracycline

NASA Astrophysics Data System (ADS)

Orellana, Sandra; Soto, César; Toral, M. Inés

2010-01-01

The present study shows the formation and characterization of the ionic-pair between the antibiotic oxytetracycline and the dye crystal violet in ammonia solution pH 9.0 ± 0.2 extracted into chloroform. The characterization was demonstrated using UV-vis spectrophotometry, 1H NMR, measurement of relaxation times T1 and IR spectroscopy, using a comparison between the signals of individual pure compounds with the signals with the mixture CV-OTC in different alkaline media. The formation of ionic-pair was also corroborated by new signals and chemical shifts. (2D) NMR spectroscopy experiments show that the interaction is electrostatic.

Direct synthesis of graphitic mesoporous carbon from green phenolic resins exposed to subsequent UV and IR laser irradiations

PubMed Central

Sopronyi, Mihai; Sima, Felix; Vaulot, Cyril; Delmotte, Luc; Bahouka, Armel; Matei Ghimbeu, Camelia

2016-01-01

The design of mesoporous carbon materials with controlled textural and structural features by rapid, cost-effective and eco-friendly means is highly demanded for many fields of applications. We report herein on the fast and tailored synthesis of mesoporous carbon by UV and IR laser assisted irradiations of a solution consisting of green phenolic resins and surfactant agent. By tailoring the UV laser parameters such as energy, pulse repetition rate or exposure time carbon materials with different pore size, architecture and wall thickness were obtained. By increasing irradiation dose, the mesopore size diminishes in the favor of wall thickness while the morphology shifts from worm-like to an ordered hexagonal one. This was related to the intensification of phenolic resin cross-linking which induces the reduction of H-bonding with the template as highlighted by 13C and 1H NMR. In addition, mesoporous carbon with graphitic structure was obtained by IR laser irradiation at room temperature and in very short time periods compared to the classical long thermal treatment at very high temperatures. Therefore, the carbon texture and structure can be tuned only by playing with laser parameters, without extra chemicals, as usually required. PMID:28000781

Theoretical study on Curcumin: A comparison of calculated spectroscopic properties with NMR, UV vis and IR experimental data

NASA Astrophysics Data System (ADS)

Benassi, Rois; Ferrari, Erika; Lazzari, Sandra; Spagnolo, Ferdinando; Saladini, Monica

2008-12-01

The main target of this study is a high-level computational analysis of Curcumin, employing DFT approach with two different sets of basis functions (B3LYP/6-31G ∗ and B3LYP/6-311G ∗∗). Accurate quantum mechanical studies, both in vacuum and in methanol medium, are carried out with the aim to analyze the conformational equilibria, to find the most stable equilibrium structure and to define the nature of the molecular orbitals, fundamental to explain Curcumin binding characteristic. Our theoretical calculations, performed at B3LYP/6-31G ∗ and B3LYP/6-311G ∗∗ levels both in vacuum and in methanol medium, confirm that the keto-enolic forms are more stable than the di-keto one, whose extremely low population suggests that this structure should not influence Curcumin properties. Keto-enolic form C results the most stable, independently on calculation level and solvent (methanol) effect. HOMO and LUMO molecular orbitals are calculated for all the structures with the two sets of basis with very similar results. MEPs show that the negative charge is localized on the oxygen atoms, which, in the keto-enolic forms, point in the same direction enabling metal coordination. NMR, UV-vis and FT-IR experimental data are employed in the comparison with electronic and conformational properties of Curcumin resulting from theoretical calculations. The two different calculation levels (B3LYP/6-31G ∗ and B3LYP/6-311G ∗∗) give very similar results. Good linear correlations between the experimental 1H and 13C NMR chemical shifts ( δexp), in methanol- d4 (MeOD) and DMSO- d6 (DMSO), and calculated magnetic isotropic shielding tensors ( σcalc) are found ( δexp = a · σcalc + b). A good prediction of UV-vis experimental maximum absorption ( λmax) on the basis of conformer populations is obtained. A linear relation with a good correlation coefficient is observed plotting the FT-IR experimental wavenumbers vs . the calculated ones, allowing to predict FT-IR spectra.

Conformational stability, spectroscopic (FT-IR, FT-Raman and UV-Vis) analysis, NLO, NBO, FMO and Fukui function analysis of 4-hexylacetophenone by density functional theory.

PubMed

Saravanan, S; Balachandran, V

2015-03-05

The experimental and theoretical study on the structures and vibrations of 4-hexylacetophenone (abbreviated as 4HAP) are presented. The FT-IR and FT-Raman spectra of the title compound have been recorded in the region 4000-400cm(-1) and 3500-100cm(-1) respectively. The molecular structures, vibrational wavenumbers, infrared intensities and Raman activities were calculated using DFT (B3LYP and LSDA) method with 6-311++G(d,p) basis set. The most stable conformer of 4HAP is identified from the computational results. The assignments of the vibrational spectra have been carried out with the aid of normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology (SQMEF). The linear polarizability (α) and the first hyperpolarizability (βtot) values of the investigated molecule have been computed using B3LYP and LSDA with 6-311++G(d,p) basis set. Stability of the molecule arising from hyper conjugative interaction and charge transfer delocalization has been analyzed using natural bond orbital (NBO) analysis. The molecule orbital contributions are studied by density of energy states (DOSs). UV-Vis spectrum and effects of solvents have been discussed effects of solvents have been discussed and the electronic properties such as HOMO and LUMO energies were determined by time-dependent TD-DFT approach. Fukui function and Mulliken analysis on atomic charges of the title compound have been calculated. Finally, electrophilic and nucleophilic descriptors of the title molecule have been calculated. Copyright © 2014 Elsevier B.V. All rights reserved.

Quasinormal modes of a strongly coupled nonconformal plasma and approach to criticality

NASA Astrophysics Data System (ADS)

Betzios, Panagiotis; Gürsoy, Umut; Järvinen, Matti; Policastro, Giuseppe

2018-04-01

We study fluctuations around equilibrium in a class of strongly interacting nonconformal plasmas using holographic techniques. In particular, we calculate the quasinormal mode spectrum of black hole backgrounds that approach Chamblin-Reall plasmas in the IR. In a specific limit, related to the exact linear-dilaton background in string theory, we observe that the plasma approaches criticality and we obtain the quasinormal spectrum analytically. We regulate the critical limit by gluing the IR geometry that corresponds to the nonconformal plasma to a part of AdS space-time in the UV. Near criticality, the spectrum can still be computed analytically and we find two sets of quasinormal modes, related to the IR and UV parts of the geometry. In the critical limit, the quasinormal modes accumulate to form a branch cut in the correlators of the energy-momentum tensor on the real axis of the complex frequency plane.

Cascade generation in Al laser induced plasma

NASA Astrophysics Data System (ADS)

Nagli, Lev; Gaft, Michael; Raichlin, Yosef; Gornushkin, Igor

2018-05-01

We found cascade IR generation in Al laser induced plasma. This generation includes doublet transitions 3s 25s 2S1/2 → 3s24p 2P1/2,3/2 → 3s24s 2S1/2; corresponding to strong lines at 2110 and 2117 nm, and much weaker lines at 1312-1315 nm. The 3s25s2S 1/2 starting IR generation level is directly pumped from the 3s23p 2P3/2 ground level. The starting level for UV generation at 396.2 nm (transitions 3s24s 2S1/2 → 4p 2P3/2) is populated due to the fast collisional processes in the plasma plume. These differences led to different time and special dependences on the lasing in the IR and UV spectral range within the aluminum laser induced plasma.

IR-laser assisted additive freeform optics manufacturing.

PubMed

Hong, Zhihan; Liang, Rongguang

2017-08-02

Computer-controlled additive manufacturing (AM) processes, also known as three-dimensional (3D) printing, create 3D objects by the successive adding of a material or materials. While there have been tremendous developments in AM, the 3D printing of optics is lagging due to the limits in materials and tight requirements for optical applicaitons. We propose a new precision additive freeform optics manufacturing (AFOM) method using an pulsed infrared (IR) laser. Compared to ultraviolet (UV) curable materials, thermally curable optical silicones have a number of advantages, such as strong UV stability, non-yellowing, and high transmission, making it particularly suitable for optical applications. Pulsed IR laser radiation offers a distinct advantage in processing optical silicones, as the high peak intensity achieved in the focal region allows for curing the material quickly, while the brief duration of the laser-material interaction creates a negligible heat-affected zone.

More asymptotic safety guaranteed

NASA Astrophysics Data System (ADS)

Bond, Andrew D.; Litim, Daniel F.

2018-04-01

We study interacting fixed points and phase diagrams of simple and semisimple quantum field theories in four dimensions involving non-Abelian gauge fields, fermions and scalars in the Veneziano limit. Particular emphasis is put on new phenomena which arise due to the semisimple nature of the theory. Using matter field multiplicities as free parameters, we find a large variety of interacting conformal fixed points with stable vacua and crossovers inbetween. Highlights include semisimple gauge theories with exact asymptotic safety, theories with one or several interacting fixed points in the IR, theories where one of the gauge sectors is both UV free and IR free, and theories with weakly interacting fixed points in the UV and the IR limits. The phase diagrams for various simple and semisimple settings are also given. Further aspects such as perturbativity beyond the Veneziano limit, conformal windows, and implications for model building are discussed.

Resonance Enhanced Multi-Photon Ionization and Uv-Uv Hole-Burning Spectroscopic Studies of Jet-Cooled Acetanilide Derivatives

NASA Astrophysics Data System (ADS)

Moon, Ceol Joo; Min, Ahreum; Ahn, Ahreum; Lee, Seung Jun; Choi, Myong Yong; Kim, Seong Keun

2013-06-01

Conformational investigations and photochemistry of jet-cooled methacetine (MA) and phenacetine (PA) using one color resonant two-photon ionization (REMPI), UV-UV hole-burning and IR-dip spectroscopy are presented. MA and PA are derivatives of acetanilide, substituted by methoxyl, ethoxyl group in the para position of acetanilide, respectively. Moreover, we have investigated conformational information of the acetanilide derivatives (AAP, MA and PA)-water. In this work, we will present and discuss the solvent effects of the hydroxyl group of acetanilide derivatives in the excited state.

Exploring Galaxy Formation and Evolution via Structural Decomposition

NASA Astrophysics Data System (ADS)

Kelvin, Lee; Driver, Simon; Robotham, Aaron; Hill, David; Cameron, Ewan

2010-06-01

The Galaxy And Mass Assembly (GAMA) structural decomposition pipeline (GAMA-SIGMA Structural Investigation of Galaxies via Model Analysis) will provide multi-component information for a sample of ~12,000 galaxies across 9 bands ranging from near-UV to near-IR. This will allow the relationship between structural properties and broadband, optical-to-near-IR, spectral energy distributions of bulge, bar, and disk components to be explored, revealing clues as to the history of baryonic mass assembly within a hierarchical clustering framework. Data is initially taken from the SDSS & UKIDSS-LAS surveys to test the robustness of our automated decomposition pipeline. This will eventually be replaced with the forthcoming higher-resolution VST & VISTA surveys data, expanding the sample to ~30,000 galaxies.

Monomeric and dimeric structures analysis and spectroscopic characterization of 3,5-difluorophenylboronic acid with experimental (FT-IR, FT-Raman, 1H and 13C NMR, UV) techniques and quantum chemical calculations

NASA Astrophysics Data System (ADS)

Karabacak, Mehmet; Kose, Etem; Atac, Ahmet; Asiri, Abdullah M.; Kurt, Mustafa

2014-01-01

The spectroscopic properties of 3,5-difluorophenylboronic acid (3,5-DFPBA, C6H3F2B(OH)2) were investigated by FT-IR, FT-Raman UV-Vis, 1H and 13C NMR spectroscopic techniques. FT-IR (4000-400 cm-1) and FT-Raman spectra (3500-10 cm-1) in the solid phase and 1H and 13C NMR spectra in DMSO solution were recorded. The UV spectra that dissolved in ethanol and water were recorded in the range of 200-400 nm for each solution. The structural and spectroscopic data of the molecule have been obtained for possible three conformers from DFT (B3LYP) with 6-311++G(d,p) basis set calculations. The geometry of the molecule was fully optimized, vibrational spectra were calculated and fundamental vibrations were assigned on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method and PQS program. Hydrogen-bonded dimer of title molecule, optimized by counterpoise correction, was also studied B3LYP at the 6-311++G(d,p) level and the effects of molecular association through O-H⋯O hydrogen bonding have been discussed. 1H and 13C NMR chemical shifts were calculated by using the gauge-invariant atomic orbital (GIAO) method. The electronic properties, such as excitation energies, oscillator strength, wavelengths, HOMO and LUMO energies, were performed by time-dependent density functional theory (TD-DFT) results complements with the experimental findings. Total and partial density of state (TDOS and PDOS) and also overlap population density of state (OPDOS) diagrams analysis were presented. The effects due to the substitutions of boric acid group and halogen were investigated. The results of the calculations were applied to simulate spectra of the title compound, which show excellent agreement with observed spectra. Besides, frontier molecular orbitals (FMO), molecular electrostatic potential (MEP), nonlinear optical properties (NLO) and thermodynamic features were performed.

High UV light performance for the degradation of Rhodamine B dye by synthesized Bi2S3ZnO nanocomposite

NASA Astrophysics Data System (ADS)

Sangareswari, M.; Meenakshi Sundaram, M.

2017-05-01

Heterogeneous photocatalytic degradation of organics in water and wastewater by large band gap semiconductors has offered an attractive alternative for environmental remediation. Zinc oxide is a very fast and efficient catalyst because of its wide band gap and large exciton binding energy. In this study, an efficient Bi2S3ZnO was synthesized by sonochemical method. The obtained product was further characterized by TEM, SEM, XRD, FT-IR and UV-DRS analysis. Scanning electron microscopy images revealed that Bi2S3ZnO has flower-like structure. The synthesized flower-like Bi2S3ZnO nanocomposites were more efficient than commercial ZnO for the degradation of organic contaminants under UV light irradiation. The prepared material shows enhanced photocatalytic activity on Rhodamine B dye solution under UV light irradiation. The percentage removal of dye was calculated by UV-Vis spectrophotometer. In addition, Bi2S3ZnO showed tremendous photocatalytic stability after seven cycles under UV light irradiation. A possible mechanism for the photocatalytic oxidative degradation was also discussed. It is concluded that the Bi2S3ZnO nanocomposite acts as an excellent photocatalyst for the decomposition of RhB and it could be a potential material for essential wastewater treatment.

Synthesis Characterization and DNA Interaction Studies of a New Zn(II) Complex Containing Different Dinitrogen Aromatic Ligands

PubMed Central

Shahabadi, Nahid; Mohammadi, Somaye

2012-01-01

A mononuclear complex of Zn(II), [Zn(DIP)2 (DMP)] (NO3)2 ·2H2O in which DIP is 4,7-diphenyl-1,10-phenanthroline and DMP is 4,4′-dimethyl-2,2′-bipyridine has been prepared and characterized by 1HNMR spectroscopy, FT-IR, UV-Vis and elemental analysis techniques. DNA-binding properties of the complex were studied using UV-vis spectra, circular dichroism (CD) spectra, fluorescence, cyclic voltammetry (CV), and viscosity measurements. The results indicate that this zinc(II) complex can intercalate into the stacked base pairs of DNA and compete with the strong intercalator ethidium bromide for the intercalative binding sites. PMID:22956919

Conformational analysis, spectroscopic study (FT-IR, FT-Raman, UV, 1H and 13C NMR), molecular orbital energy and NLO properties of 5-iodosalicylic acid

NASA Astrophysics Data System (ADS)

Karaca, Caglar; Atac, Ahmet; Karabacak, Mehmet

2015-02-01

In this study, 5-iodosalicylic acid (5-ISA, C7H5IO3) is structurally characterized by FT-IR, FT-Raman, NMR and UV spectroscopies. There are eight conformers, Cn, n = 1-8 for this molecule therefore the molecular geometry for these eight conformers in the ground state are calculated by using the ab-initio density functional theory (DFT) B3LYP method approach with the aug-cc-pVDZ-PP basis set for iodine and the aug-cc-pVDZ basis set for the other elements. The computational results identified that the most stable conformer of 5-ISA is the C1 form. The vibrational spectra are calculated DFT method invoking the same basis sets and fundamental vibrations are assigned on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method with PQS program. Total density of state (TDOS) and partial density of state (PDOS) and also overlap population density of state (COOP or OPDOS) diagrams analysis for C1 conformer were calculated using the same method. The energy and oscillator strength are calculated by time-dependent density functional theory (TD-DFT) results complement with the experimental findings. Besides, charge transfer occurring in the molecule between HOMO and LUMO energies, frontier energy gap, molecular electrostatic potential (MEP) are calculated and presented. The NMR chemical shifts (1H and 13C) spectra are recorded and calculated using the gauge independent atomic orbital (GIAO) method. Mulliken atomic charges of the title molecule are also calculated, interpreted and compared with salicylic acid. The optimized bond lengths, bond angles and calculated NMR and UV, vibrational wavenumbers showed the best agreement with the experimental results.

Synthesis, characterization, and biological activity of some novel Schiff bases and their Co(II) and Ni(II) complexes: A new route for Co3O4 and NiO nanoparticles for photocatalytic degradation of methylene blue dye

NASA Astrophysics Data System (ADS)

Nassar, Mostafa Y.; Aly, Hisham M.; Abdelrahman, Ehab A.; Moustafa, Moustafa E.

2017-09-01

Six novel Co(II) and Ni(II)-triazole Schiff base complexes have been successfully synthesized by refluxing the prepared triazole Schiff bases with CoCl2·6H2O or NiCl2·6H2O. The Schiff base ligands were prepared through condensation of 3-R-4-amino-5-hydrazino-1,2,4-triazole with dibenzoylmethane [Rdbnd H, CH3, and CH2CH3; namely, L1, L2, and L3, respectively]. The prepared Co(II) and Ni(II) complexes have been identified using elemental analysis, FT-IR, UV-Vis, magnetic moment, conductivity, and thermal analysis. On the basis of the conductance results, it was concluded that all the prepared complexes are nonelectrolytes. Interestingly, the prepared Co(II) and Ni(II) complexes were employed as precursors for producing of Co3O4 and NiO nanoparticles, respectively. The produced nanostructures have been identified by XRD, HR-TEM, FT-IR and UV-Vis spectra. The produced nanoparticles revealed good photocatalytic activity for the degradation of methylene blue dye under UV illumination in presence of hydrogen peroxide. The percent of degradation was estimated to be 55.71% in 420.0 min and 90.43% in 360.0 min for Co3O4 and NiO, respectively. Moreover, the synthesized complexes, nano-sized Co3O4, and NiO products have been examined, employing modified Bauer- Kirby method, for antifungal (Candida albicans and Aspergillus flavus) and antibacterial (Staphylococcus aureus and Escherichia coli) activities.

Synthesis, spectroscopic characterization, DFT studies and antifungal activity of (E)-4-amino-5-[N'-(2-nitro-benzylidene)-hydrazino]-2,4-dihydro-[1,2,4]triazole-3-thione

NASA Astrophysics Data System (ADS)

Joshi, Rachana; Pandey, Nidhi; Yadav, Swatantra Kumar; Tilak, Ragini; Mishra, Hirdyesh; Pokharia, Sandeep

2018-07-01

The hydrazino Schiff base (E)-4-amino-5-[N'-(2-nitro-benzylidene)-hydrazino]-2,4-dihydro-[1,2,4]triazole-3-thione was synthesized and structurally characterized by elemental analysis, FT-IR, Raman, 1H and 13C-NMR and UV-Vis studies. A density functional theory (DFT) based electronic structure calculations were accomplished at B3LYP/6-311++G(d,p) level of theory. A comparative analysis of calculated vibrational frequencies with experimental vibrational frequencies was carried out and significant bands were assigned. The results indicate a good correlation (R2 = 0.9974) between experimental and theoretical IR frequencies. The experimental 1H and 13C-NMR resonance signals were also compared to the calculated values. The theoretical UV-Vis spectral studies were carried out using time dependent-DFT method in gas phase and IEFPCM model in solvent field calculation. The geometrical parameters were calculated in the gas phase. Atomic charges at selected atoms were calculated by Mulliken population analysis (MPA), Hirshfeld population analysis (HPA) and Natural population analysis (NPA) schemes. The molecular electrostatic potential (MEP) map was calculated to assign reactive site on the surface of the molecule. The conceptual-DFT based global and local reactivity descriptors were calculated to obtain an insight into the reactivity behaviour. The frontier molecular orbital analysis was carried out to study the charge transfer within the molecule. The detailed natural bond orbital (NBO) analysis was performed to obtain an insight into the intramolecular conjugative electronic interactions. The titled compound was screened for in vitro antifungal activity against four fungal strains and the results obtained are explained through in silico molecular docking studies.

Mixed aliphatic and aromatic composition of evaporating very small grains in NGC 7023 revealed by the 3.4/3.3 μm ratio

PubMed Central

Pilleri, P.; Joblin, C.; Boulanger, F.; Onaka, T.

2015-01-01

Context A chemical scenario was proposed for photon-dominated regions (PDRs) according to which UV photons from nearby stars lead to the evaporation of very small grains (VSGs) and the production of gas-phase polycyclic aromatic hydrocarbons (PAHs). Aims Our goal is to achieve better insight into the composition and evolution of evaporating very small grains (eVSGs) and PAHs through analyzing the infrared (IR) aliphatic and aromatic emission bands. Methods We combined spectro-imagery in the near- and mid-IR to study the spatial evolution of the emission bands in the prototypical PDR NGC 7023. We used near-IR spectra obtained with the IRC instrument onboard AKARI to trace the evolution of the 3.3 μm and 3.4 μm bands, which are associated with aromatic and aliphatic C–H bonds on PAHs. The spectral fitting involved an additional broad feature centered at 3.45 μm that is often referred to as the plateau. Mid-IR observations obtained with the IRS instrument onboard the Spitzer Space Telescope were used to distinguish the signatures of eVSGs and neutral and cationic PAHs. We correlated the spatial evolution of all these bands with the intensity of the UV field given in units of the Habing field G0 to explore how their carriers are processed. Results The intensity of the 3.45 μm plateau shows an excellent correlation with that of the 3.3 μm aromatic band (correlation coefficient R = 0.95) and a relatively poor correlation with the aliphatic 3.4 μm band (R=0.77). This indicates that the 3.45 μm feature is dominated by the emission from aromatic bonds. We show that the ratio of the 3.4 μm and 3.3 μm band intensity (I3.4/I3.3) decreases by a factor of 4 at the PDR interface from the more UV-shielded layers (G0 ~ 150, I3.4/I3.3 = 0.13) to the more exposed layers (G0 > 1 × 104, I3.4/I3.3 = 0.03). The intensity of the 3.3 μm band relative to the total neutral PAH intensity shows an overall increase with G0, associated with an increase of both the hardness of the UV field and the H abundance. In contrast, the intensity of the 3.4 μm band relative to the total neutral PAH intensity decreases with G0, showing that their carriers are actively destroyed by UV irradiation and are not efficiently regenerated. The transition region between the aliphatic and aromatic material is found to correspond spatially with the transition zone between neutral PAHs and eVSGs. Conclusions We conclude that the photo-processing of eVSGs leads to the production of PAHs with attached aliphatic sidegroups that are revealed by the 3.4 μm emission band. Our analysis provides evidence for the presence of very small grains of mixed aromatic and aliphatic composition in PDRs. PMID:26594053

Mixed aliphatic and aromatic composition of evaporating very small grains in NGC 7023 revealed by the 3.4/3.3 μm ratio

NASA Astrophysics Data System (ADS)

Pilleri, P.; Joblin, C.; Boulanger, F.; Onaka, T.

2015-05-01

Context. A chemical scenario was proposed for photon-dominated regions (PDRs) according to which UV photons from nearby stars lead to the evaporation of very small grains (VSGs) and the production of gas-phase polycyclic aromatic hydrocarbons (PAHs). Aims: Our goal is to achieve better insight into the composition and evolution of evaporating very small grains (eVSGs) and PAHs through analyzing the infrared (IR) aliphatic and aromatic emission bands. Methods: We combined spectro-imagery in the near- and mid-IR to study the spatial evolution of the emission bands in the prototypical PDR NGC 7023. We used near-IR spectra obtained with the IRC instrument onboard AKARI to trace the evolution of the 3.3 μm and 3.4 μm bands, which are associated with aromatic and aliphatic C-H bonds on PAHs. The spectral fitting involved an additional broad feature centered at 3.45 μm that is often referred to as the plateau. Mid-IR observations obtained with the IRS instrument onboard the Spitzer Space Telescope were used to distinguish the signatures of eVSGs and neutral and cationic PAHs. We correlated the spatial evolution of all these bands with the intensity of the UV field given in units of the Habing field G0 to explore how their carriers are processed. Results: The intensity of the 3.45 μm plateau shows an excellent correlation with that of the 3.3 μm aromatic band (correlation coefficient R = 0.95) and a relatively poor correlation with the aliphatic 3.4 μm band (R = 0.77). This indicates that the 3.45 μm feature is dominated by the emission from aromatic bonds. We show that the ratio of the 3.4 μm and 3.3 μm band intensity (I3.4/I3.3) decreases by a factor of 4 at the PDR interface from the more UV-shielded layers (G0 ~ 150,I3.4/I3.3 = 0.13) to the more exposed layers (G0> 1 × 104,I3.4/I3.3 = 0.03). The intensity of the 3.3 μm band relative to the total neutral PAH intensity shows an overall increase with G0, associated with an increase of both the hardness of the UV field and the H abundance. In contrast, the intensity of the 3.4 μm band relative to the total neutral PAH intensity decreases with G0, showing that their carriers are actively destroyed by UV irradiation and are not efficiently regenerated. The transition region between the aliphatic and aromatic material is found to correspond spatially with the transition zone between neutral PAHs and eVSGs. Conclusions: We conclude that the photo-processing of eVSGs leads to the production of PAHs with attached aliphatic sidegroups that are revealed by the 3.4 μm emission band. Our analysis provides evidence for the presence of very small grains of mixed aromatic and aliphatic composition in PDRs.

Mixed aliphatic and aromatic composition of evaporating very small grains in NGC 7023 revealed by the 3.4/3.3 μm ratio.

PubMed

Pilleri, P; Joblin, C; Boulanger, F; Onaka, T

2015-05-01

A chemical scenario was proposed for photon-dominated regions (PDRs) according to which UV photons from nearby stars lead to the evaporation of very small grains (VSGs) and the production of gas-phase polycyclic aromatic hydrocarbons (PAHs). Our goal is to achieve better insight into the composition and evolution of evaporating very small grains (eVSGs) and PAHs through analyzing the infrared (IR) aliphatic and aromatic emission bands. We combined spectro-imagery in the near- and mid-IR to study the spatial evolution of the emission bands in the prototypical PDR NGC 7023. We used near-IR spectra obtained with the IRC instrument onboard AKARI to trace the evolution of the 3.3 μ m and 3.4 μ m bands, which are associated with aromatic and aliphatic C-H bonds on PAHs. The spectral fitting involved an additional broad feature centered at 3.45 μ m that is often referred to as the plateau. Mid-IR observations obtained with the IRS instrument onboard the Spitzer Space Telescope were used to distinguish the signatures of eVSGs and neutral and cationic PAHs. We correlated the spatial evolution of all these bands with the intensity of the UV field given in units of the Habing field G 0 to explore how their carriers are processed. The intensity of the 3.45 μ m plateau shows an excellent correlation with that of the 3.3 μ m aromatic band (correlation coefficient R = 0.95) and a relatively poor correlation with the aliphatic 3.4 μ m band (R=0.77). This indicates that the 3.45 μ m feature is dominated by the emission from aromatic bonds. We show that the ratio of the 3.4 μ m and 3.3 μ m band intensity ( I 3.4 / I 3.3 ) decreases by a factor of 4 at the PDR interface from the more UV-shielded layers ( G 0 ~ 150, I 3.4 / I 3.3 = 0.13) to the more exposed layers ( G 0 > 1 × 10 4 , I 3.4 / I 3.3 = 0.03). The intensity of the 3.3 μ m band relative to the total neutral PAH intensity shows an overall increase with G 0 , associated with an increase of both the hardness of the UV field and the H abundance. In contrast, the intensity of the 3.4 μ m band relative to the total neutral PAH intensity decreases with G 0 , showing that their carriers are actively destroyed by UV irradiation and are not efficiently regenerated. The transition region between the aliphatic and aromatic material is found to correspond spatially with the transition zone between neutral PAHs and eVSGs. We conclude that the photo-processing of eVSGs leads to the production of PAHs with attached aliphatic sidegroups that are revealed by the 3.4 μ m emission band. Our analysis provides evidence for the presence of very small grains of mixed aromatic and aliphatic composition in PDRs.

UV to IR Luminosities and Dust Attenuation Determined from ~4000 K-selected Galaxies at 1 < z < 3 in the ZFOURGE Survey

NASA Astrophysics Data System (ADS)

Forrest, Ben; Tran, Kim-Vy H.; Tomczak, Adam R.; Broussard, Adam; Labbé, Ivo; Papovich, Casey; Kriek, Mariska; Allen, Rebecca J.; Cowley, Michael; Dickinson, Mark; Glazebrook, Karl; van Houdt, Josha; Inami, Hanae; Kacprzak, Glenn G.; Kawinwanichakij, Lalitwadee; Kelson, Daniel; McCarthy, Patrick J.; Monson, Andrew; Morrison, Glenn; Nanayakkara, Themiya; Persson, S. Eric; Quadri, Ryan F.; Spitler, Lee R.; Straatman, Caroline; Tilvi, Vithal

2016-02-01

We build a set of composite galaxy spectral energy distributions (SEDs) by de-redshifting and scaling multi-wavelength photometry from galaxies in the ZFOURGE survey, covering the CDFS, COSMOS, and UDS fields. From a sample of ˜4000 Ks-band selected galaxies, we define 38 composite galaxy SEDs that yield continuous low-resolution spectra (R ˜ 45) over the rest-frame range 0.1-4 μm. Additionally, we include far infrared photometry from the Spitzer Space Telescope and the Herschel Space Observatory to characterize the infrared properties of our diverse set of composite SEDs. From these composite SEDs we analyze the rest-frame UVJ colors, as well as the ratio of IR to UV light (IRX) and the UV slope (β) in the IRX-β dust relation at 1 < z < 3. Blue star-forming composite SEDs show IRX and β values consistent with local relations; dusty star-forming galaxies have considerable scatter, as found for local IR bright sources, but on average appear bluer than expected for their IR fluxes. We measure a tight linear relation between rest-frame UVJ colors and dust attenuation for star-forming composites, providing a direct method for estimating dust content from either (U - V) or (V-J) rest-frame colors for star-forming galaxies at intermediate redshifts. This paper includes data gathered with the 6.5 m Magellan Telescopes located at Las Campanas Observatory, Chile.

Uv-bright Nearby Early-type Galaxies Observed in the Mid-infrared: Eidence for a Multi-stage Formation History by Way of WISE and GALEX Imaging

NASA Technical Reports Server (NTRS)

Petty, S. M.; Neill, J. D.; Jarrett, T. H.; Blain, A. W.; Farrah, D. G.; Rich, R. M.; Tsai, C.-W.; Benford, D. J.; Bridge, C. R.; Lake, S. E.;

UV-BRIGHT NEARBY EARLY-TYPE GALAXIES OBSERVED IN THE MID-INFRARED: EVIDENCE FOR A MULTI-STAGE FORMATION HISTORY BY WAY OF WISE AND GALEX IMAGING

DOE Office of Scientific and Technical Information (OSTI.GOV)

Petty, S. M.; Farrah, D. G.; Neill, J. D.

2013-10-01

In the local universe, 10% of massive elliptical galaxies are observed to exhibit a peculiar property: a substantial excess of ultraviolet emission than what is expected from their old, red stellar populations. Several origins for this ultraviolet excess (UVX) have been proposed including a population of hot young stars and a population of old, blue horizontal branch or extended horizontal branch (BHB or EHB) stars that have undergone substantial mass loss from their outer atmospheres. We explore the radial distribution of UVX in a selection of 49 nearby E/S0-type galaxies by measuring their extended photometry in the UV through mid-infraredmore » (mid-IR) with the Galaxy Evolution Explorer (GALEX), the Sloan Digital Sky Survey, and the Wide-field Infrared Survey Explorer (WISE). We compare UV/optical and UV/mid-IR colors with the Flexible Stellar Population Synthesis models, which allow for the inclusion of EHB stars. We find that combined WISE mid-IR and GALEX UV colors are more effective in distinguishing models than optical colors, and that the UV/mid-IR combination is sensitive to the EHB fraction. There are strong color gradients, with the outer radii bluer than the inner half-light radii by {approx}1 mag. This color difference is easily accounted for with an increase in the BHB fraction of 0.25 with radius. We estimated that the average ages for the inner and outer radii are 7.0 {+-} 0.3 Gyr, and 6.2 {+-} 0.2 Gyr, respectively, with the implication that the outer regions are likely to have formed {approx}1 Gyr after the inner regions. Additionally, we find that metallicity gradients are likely not a significant factor in the color difference. The separation of color between the inner and outer regions, which agrees with a specific stellar population difference (e.g., higher EHB populations), and the {approx}0.5-2 Gyr age difference suggests multi-stage formation. Our results are best explained by inside-out formation: rapid star formation within the core at early epochs (>4 Gyr ago) and at least one later stage starburst event coinciding with z {approx} 1.« less

Asbestos as 'toxic short-circuit' optic-fibre for UV within the cell-net: — Likely roles and hazards for secret UV and IR metabolism

NASA Astrophysics Data System (ADS)

Traill, Robert R.

2011-12-01

The most toxic asbestos fibres have widths 250nm-10nm, and this toxicity is "physical", which could mean either mechanical or optical: Tangling with chromosomes is a •mechanical hazard occasionally reported, and fibres <100nm wide would probably be most knife-like. Our other concern here is •optical: Calculations for fibres <=300nm reveal such a transmission possibility, but only when the amphibole fibres (brown and blue asbestos) are >100nm wide — or chrysotile (white asbestos) is >150nm. In both cases, UVA/UVB -transmission would then predominate. (Chrysotile 150nm might be benign — escaping both mechanical and optical!). But what would generate such UV, and why would its transmission be toxic? Thar and Kühl (J.Theor.Biol.:2004) explain that the long mitochondria on microtubules may be able to act as UV-lasers, (and many observers since Gurwitsch 1923 have reported ultraweak UV emissions escaping from all types of living bio-tissue). That all suggests some universal secret role for UV, apparently related to mitosis. Insertion of fibre "short-circuits" could then cause upsets in mitosis-control, and hence DNA irregularities. Such UV-control could parallel similar lower-powered Infra-Red control-systems (as considered elsewhere for coaxial myelin; or as portrayed by G.Albrecht-Buehler's online animations etc.); and the traditional short mitochondria seem better suited for this IR task.

Silk: Optical Properties over 12.6 Octaves THz-IR-Visible-UV Range

PubMed Central

Balčytis, Armandas; Ryu, Meguya; Wang, Xuewen; Novelli, Fabio; Seniutinas, Gediminas; Du, Shan; Wang, Xungai; Li, Jingliang; Davis, Jeffrey; Appadoo, Dominique; Morikawa, Junko; Juodkazis, Saulius

2017-01-01

Domestic (Bombyx mori) and wild (Antheraea pernyi) silk fibers were characterised over a wide spectral range from THz 8 cm−1 (λ= 1.25 mm, f= 0.24 THz) to deep-UV 50×103 cm−1 (λ= 200 nm, f= 1500 THz) wavelengths or over a 12.6 octave frequency range. Spectral features at β-sheet, α-coil and amorphous fibroin were analysed at different spectral ranges. Single fiber cross sections at mid-IR were used to determine spatial distribution of different silk constituents and revealed an α-coil rich core and more broadly spread β-sheets in natural silk fibers obtained from wild Antheraea pernyi moths. Low energy T-ray bands at 243 and 229 cm−1 were observed in crystalline fibers of domestic and wild silk fibers, respectively, and showed no spectral shift down to 78 K temperature. A distinct 20±4 cm−1 band was observed in the crystalline Antheraea pernyi silk fibers. Systematic analysis and assignment of the observed spectral bands is presented. Water solubility and biodegradability of silk, required for bio-medical and sensor applications, are directly inferred from specific spectral bands. PMID:28772716

Spectral and quantum chemical studies on 1,3-bis(N(1)-4-amino-6-methoxypyrimidinebenzenesulfonamide-2,2,4,4-ethane-1,2-dithiol)-2,4-dichlorocyclodiphosph(V)azane and its erbium complex.

PubMed

Al-Mogren, Muneerah M; Alaghaz, Abdel-Nasser M A; El-Gogary, Tarek M

2014-01-24

Novel 1,3-bis(N(1)-4-amino-6-methoxypyrimidine-benzenesulfonamide-2,2,4,4-ethane-1,2-dithiol)-2,4-dichlorocyclodiphosph(V)azane (L), was prepared and their coordinating behavior towards the lanthanide ion Er(III) was studied. The structures of the isolated products are proposed based on elemental analyses, IR, UV-VIS., (1)H NMR, (13)C NMR, (31)P NMR, SEM, XRD, mass spectra, effective magnetic susceptibility measurements and thermogravimetric analysis (TGA). Computational studies have been carried out at the DFT-B3LYP/6-31G(d) level of theory on the structural and spectroscopic properties of L and its binuclear Er(III) complex. Different tautomers of the ligand were optimized at the ab initio DFT level. Keto-form structure is about 17.7 kcal/mol more stable than the enol form (taking zpe correction into account). Simulated IR frequencies were scaled and compared with that experimentally measured. TD-DFT method was used to compute the UV-VIS spectra which compared by the measured electronic spectra. Copyright © 2013 Elsevier B.V. All rights reserved.

Experimental and theoretical study of p-nitroacetanilide

NASA Astrophysics Data System (ADS)

Gnanasambandan, T.; Gunasekaran, S.; Seshadri, S.

2014-01-01

The spectroscopic properties of the p-nitroacetanilide (PNA) were examined by FT-IR, FT-Raman and UV-Vis techniques. FT-IR and FT-Raman spectra in solid state were observed in the region 4000-400 cm-1 and 3500-100 cm-1, respectively. The UV-Vis absorption spectrum of the compound that dissolved in ethanol was recorded in the range of 200-400 nm. The structural and spectroscopic data of the molecule in the ground state were calculated by using density functional theory (DFT) employing B3LYP methods with the 6-31G(d,p) and 6-311+G(d,p) basis sets. The geometry of the molecule was fully optimized, vibrational spectra were calculated and fundamental vibrations were assigned on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method. Thermodynamic properties like entropy, heat capacity and enthalpy have been calculated for the molecule. HOMO-LUMO energy gap has been calculated. The intramolecular contacts have been interpreted using natural bond orbital (NBO) and natural localized molecular orbital (NLMO) analysis. Important non-linear optical (NLO) properties such as electric dipole moment and first hyperpolarizability have been computed using B3LYP quantum chemical calculation.

Copper(II) complex with 6-methylpyridine-2-carboxyclic acid: Experimental and computational study on the XRD, FT-IR and UV-Vis spectra, refractive index, band gap and NLO parameters

NASA Astrophysics Data System (ADS)

Altürk, Sümeyye; Avcı, Davut; Başoğlu, Adil; Tamer, Ömer; Atalay, Yusuf; Dege, Necmi

2018-02-01

Crystal structure of the synthesized copper(II) complex with 6-methylpyridine-2-carboxylic acid, [Cu(6-Mepic)2·H2O]·H2O, was determined by XRD, FT-IR and UV-Vis spectroscopic techniques. Furthermore, the geometry optimization, harmonic vibration frequencies for the Cu(II) complex were carried out by using Density Functional Theory calculations with HSEh1PBE/6-311G(d,p)/LanL2DZ level. Electronic absorption wavelengths were obtained by using TD-DFT/HSEh1PBE/6-311G(d,p)/LanL2DZ level with CPCM model and major contributions were determined via Swizard/Chemissian program. Additionally, the refractive index, linear optical (LO) and non-nonlinear optical (NLO) parameters of the Cu(II) complex were calculated at HSEh1PBE/6-311G(d,p) level. The experimental and computed small energy gap shows the charge transfer in the Cu(II) complex. Finally, the hyperconjugative interactions and intramolecular charge transfer (ICT) were studied by performing of natural bond orbital (NBO) analysis.

Copper(II) complex with 6-methylpyridine-2-carboxyclic acid: Experimental and computational study on the XRD, FT-IR and UV-Vis spectra, refractive index, band gap and NLO parameters.

PubMed

Altürk, Sümeyye; Avcı, Davut; Başoğlu, Adil; Tamer, Ömer; Atalay, Yusuf; Dege, Necmi

2018-02-05

Crystal structure of the synthesized copper(II) complex with 6-methylpyridine-2-carboxylic acid, [Cu(6-Mepic) 2 ·H 2 O]·H 2 O, was determined by XRD, FT-IR and UV-Vis spectroscopic techniques. Furthermore, the geometry optimization, harmonic vibration frequencies for the Cu(II) complex were carried out by using Density Functional Theory calculations with HSEh1PBE/6-311G(d,p)/LanL2DZ level. Electronic absorption wavelengths were obtained by using TD-DFT/HSEh1PBE/6-311G(d,p)/LanL2DZ level with CPCM model and major contributions were determined via Swizard/Chemissian program. Additionally, the refractive index, linear optical (LO) and non-nonlinear optical (NLO) parameters of the Cu(II) complex were calculated at HSEh1PBE/6-311G(d,p) level. The experimental and computed small energy gap shows the charge transfer in the Cu(II) complex. Finally, the hyperconjugative interactions and intramolecular charge transfer (ICT) were studied by performing of natural bond orbital (NBO) analysis. Copyright © 2017 Elsevier B.V. All rights reserved.

Aromatic hydrazones derived from nicotinic acid hydrazide as fluorimetric pH sensing molecules: Structural analysis by computational and spectroscopic methods in solid phase and in solution

NASA Astrophysics Data System (ADS)

Benković, T.; Kenđel, A.; Parlov-Vuković, J.; Kontrec, D.; Chiş, V.; Miljanić, S.; Galić, N.

2018-02-01

Structural analyses of aroylhydrazones were performed by computational and spectroscopic methods (solid state NMR, 1 and 2D NMR spectroscopy, FT-IR (ATR) spectroscopy, Raman spectroscopy, UV-Vis spectrometry and spectrofluorimetry) in solid state and in solution. The studied compounds were N‧-(2,3-dihydroxyphenylmethylidene)-3-pyridinecarbohydrazide (1), N‧-(2,5-dihydroxyphenylmethylidene)-3-pyridinecarbohydrazide (2), N‧-(3-chloro-2-hydroxy-phenylmethylidene)-3-pyridinecarbohydrazide (3), and N‧-(2-hydroxy-4-methoxyphenyl-methylidene)-3-pyridinecarbohydrazide (4). Both in solid state and in solution, all compounds were in ketoamine form (form I, sbnd COsbnd NHsbnd Ndbnd Csbnd), stabilized by intramolecular H-bond between hydroxyl proton and nitrogen atom of the Cdbnd N group. In solid state, the Cdbnd O group of 1-4 were involved in additional intermolecular H-bond between closely packed molecules. Among hydrazones studied, the chloro- and methoxy-derivatives have shown pH dependent and reversible fluorescence emission connected to deprotonation/protonation of salicylidene part of the molecules. All findings acquired by experimental methods (NMR, IR, Raman, and UV-Vis spectra) were in excellent agreement with those obtained by computational methods.

The IR obstruction to UV completion for Dante’s Inferno model with higher-dimensional gauge theory origin

DOE Office of Scientific and Technical Information (OSTI.GOV)

Furuuchi, Kazuyuki; Koyama, Yoji

We continue our investigation of large field inflation models obtained from higher-dimensional gauge theories, initiated in our previous study http://dx.doi.org/10.1088/1475-7516/2015/02/031. We focus on Dante’s Inferno model which was the most preferred model in our previous analysis. We point out the relevance of the IR obstruction to UV completion, which constrains the form of the potential of the massive vector field, under the current observational upper bound on the tensor to scalar ratio. We also show that in simple examples of the potential arising from DBI action of a D5-brane and that of an NS5-brane that the inflation takes place inmore » the field range which is within the convergence radius of the Taylor expansion. This is in contrast to the well known examples of axion monodromy inflation where inflaton takes place outside the convergence radius of the Taylor expansion. This difference arises from the very essence of Dante’s Inferno model that the effective inflaton potential is stretched in the inflaton field direction compared with the potential for the original field.« less

Group 6 metal pentacarbonyl complexes of air-stable primary, secondary, and tertiary ferrocenylethylphosphines.

PubMed

Rabiee Kenaree, Amir; Sauvé, Ethan R; Ragogna, Paul J; Gilroy, Joe B

2016-02-21

The synthesis and characterization of a series of Group 6 metal pentacarbonyl complexes of air stable primary, secondary, and tertiary phosphines containing ferrocenylethyl substituents are reported [M(CO)5L: M = Cr, Mo, W; L = PH2(CH2CH2Fc), PH(CH2CH2Fc)2, P(CH2CH2Fc)3]. The structure and composition of the complexes were confirmed by multinuclear NMR spectroscopy, IR and UV-Vis absorption spectroscopy, mass spectrometry, X-ray crystallography, and elemental analysis. The solid-state structural data reported revealed trends in M-C and M-P bond lengths that mirrored those of the atomic radii of the Group 6 metals involved. UV-Vis absorption spectroscopy and cyclic voltammetry highlighted characteristics consistent with electronically isolated ferrocene units including wavelengths of maximum absorption between 435 and 441 nm and reversible one-electron (per ferrocene unit) oxidation waves between 10 and -5 mV relative to the ferrocene/ferrocenium redox couple. IR spectroscopy confirmed that the σ donating ability of the phosphines increased as ferrocenylethyl substituents were introduced and that the tertiary phosphine ligand described is a stronger σ donor than PPh3 and a weaker σ donor than PEt3, respectively.

Eco-friendly synthesis of cuprous oxide (Cu2O) nanoparticles and improvement of their solar photocatalytic activities

NASA Astrophysics Data System (ADS)

Kerour, A.; Boudjadar, S.; Bourzami, R.; Allouche, B.

2018-07-01

In this work, we have synthesized cuprous oxide (Cu2O) nanoparticles with octahedral and spherical like shapes by an ecofriendly, simple and coast effective method, by using the aqueous extract of Aloe vera and copper sulfate as solvent and precursor respectively. The effect of Aloe vera aqueous extract concentration on the morphological, structural and optical properties of as synthesized nanoparticles was studied by Scanning electron microscopy (SEM), X-ray diffraction (XRD), Fourier transform (FT-IR) spectroscopy and UV-visible diffuse reflectance. The SEM images showing octahedral and spherical agglomeration of nanoparticles. The cubic structure of Cu2O was confirmed by XRD analysis, the crystallites size depends to the concentration of Aloe vera aqueous extract with an average size ranged between 24 and 61 nm. The FT-IR vibration measurements valid the presence of pure Cu2O in the samples. The UV-visible spectra show that the prepared cuprous oxide (Cu2O) has a gap energy estimated from 2.5 to 2.62 eV. The photocatalytic activities of the as-prepared material were highly improvement by the fast degradation of methylene blue in aqueous solution at room temperature under solar simulator irradiation.

The Spectral Energy Distribution of the Hyperluminous, Hot Dust-obscured Galaxy W2246–0526

NASA Astrophysics Data System (ADS)

Fan, Lulu; Gao, Ying; Knudsen, Kirsten K.; Shu, Xinwen

2018-02-01

Hot dust-obscured galaxies (Hot DOGs) are a luminous, dust-obscured population recently discovered in the WISE All-Sky survey. Multiwavelength follow-up observations suggest that they are mainly powered by accreting supermassive black holes (SMBHs), lying in dense environments, and being in the transition phase between extreme starburst and UV-bright quasars. Therefore, they are good candidates for studying the interplay between SMBHs, star formation, and environment. W2246‑0526 (hereafter, W2246), a Hot DOG at z ∼ 4.6, has been taken as the most luminous galaxy known in the universe. Revealed by the multiwavelength images, the previous Herschel SPIRE photometry of W2246 is contaminated by a foreground galaxy (W2246f), resulting in an overestimation of its total IR luminosity by a factor of about two. We perform the rest-frame UV/optical-to-far-IR spectral energy distribution (SED) analysis with SED3FIT and re-estimate its physical properties. The derived stellar mass {M}\\star =4.3× {10}11 {M}ȯ makes it among the most massive galaxies with spectroscopic redshift z > 4.5. Its structure is extremely compact and requires an effective mechanism to puff-up. Most of (>95%) its IR luminosity is from AGN torus emission, revealing the rapid growth of the central SMBH. We also predict that W2246 may have a significant molecular gas reservoir based on the dust mass estimation.

Structural, optical and morphological characterization of Cu-doped α-Fe2O3 nanoparticles synthesized through co-precipitation technique

NASA Astrophysics Data System (ADS)

Lassoued, Abdelmajid; Lassoued, Mohamed Saber; Dkhil, Brahim; Gadri, Abdellatif; Ammar, Salah

2017-11-01

Pure and copper (Cu concentration varying from 2 to 8%) doped hematite (α-Fe2O3) nanocrystals were synthesized through co-precipitation method using simple equipment. X-ray Diffraction (XRD), Transmission Electron Microscopy (TEM), Scanning Electron Microscopy (SEM), Fourier Transform Infra-Red (FT-IR), Raman spectroscopy, Differential Thermal Analysis (DTA), Thermo Gravimetric Analysis (TGA) and Ultraviolet-Visible (UV-Vis) techniques were used to characterize the synthesized samples. XRD measurements confirm that all the prepared nanocrystals consist only in nanocrystalline hematite phase. These results along with TEM and SEM show that the size of the nanoparticles decreases with Cu-doping down to 21 nm. FT-IR confirm the phase purity of the nanoparticles synthesized. The Raman spectroscopy was used not only to prove that we synthesized pure and Cu-doped hematite but also to identify their phonon modes. The TGA showed three mass losses, whereas DTA resulted in three endothermic peaks. The UV-Vis absorption measurements confirm that the decrease of particle size is accompanied by a decrease in the band gap value from 2.12 eV for pure α-Fe2O3 down to 1.91 eV for 8% Cu-doped α-Fe2O3. 8% Cu-doped hematite had the smallest size, the best crystallinity and the lowest band gap.

ACS Data Handbook v.6.0

NASA Astrophysics Data System (ADS)

Gonzaga, S.; et al.

2011-03-01

ACS was designed to provide a deep, wide-field survey capability from the visible to near-IR using the Wide Field Camera (WFC), high resolution imaging from the near-UV to near-IR with the now-defunct High Resolution Camera (HRC), and solar-blind far-UV imaging using the Solar Blind Camera (SBC). The discovery efficiency of ACS's Wide Field Channel (i.e., the product of WFC's field of view and throughput) is 10 times greater than that of WFPC2. The failure of ACS's CCD electronics in January 2007 brought a temporary halt to CCD imaging until Servicing Mission 4 in May 2009, when WFC functionality was restored. Unfortunately, the high-resolution optical imaging capability of HRC was not recovered.

Preferred mirror coatings for UV, visible, and IR space optical instruments

NASA Astrophysics Data System (ADS)

Heaney, James B.; Kauder, Lonny R.; Freese, Scott C.; Quijada, Manuel A.

2012-09-01

This paper will review the suitability of the common four types of reflecting surfaces - Ag, Al, Au and Be - for use aboard satellite borne remote sensing and astrophysical observatories, from the uv to far-ir spectral bands. The choice of appropriate protecting and reflectance enhancing overcoats for these reflecting metals will be discussed. Laboratory test data and optical diagnostic techniques used to verify durability of the selected coatings in a terrestrial storage environment and their sensitivity to a space radiation and cold temperature environment will be presented. For some of the selected coatings, a connection will be made between pre-launch laboratory quality checks and post-launch performance on orbit.

UV-to-IR spectral energy distributions of galaxies at z>1: the impact of Herschel data on dust attenuation and star formation determinations

NASA Astrophysics Data System (ADS)

Buat, V.; Heinis, S.; Boquien, M.

2013-11-01

We report on our recent works on the UV-to-IR SED fitting of a sample of distant (z>1) galaxies observed by Herschel in the CDFS as part of the GOODS-Herschel project. Combining stellar and dust emission in galaxies is found powerful to constrain their dust attenuation as well as their star formation activity. We focus on the caracterisation of dust attenuation and on the uncertainties on the derivation of the star formation rates and stellar masses, as a function of the range of wavelengths sampled by the data data and of the assumptions made on the star formation histories

Possible connection between the location of the cutoff in the cosmic microwave background spectrum and the equation of state of dark energy.

PubMed

Enqvist, Kari; Sloth, Martin S

2004-11-26

We investigate a possible connection between the suppression of the power at low multipoles in the cosmic microwave background (CMB) spectrum and the late time acceleration. We show that, assuming a cosmic IR/UV duality between the UV cutoff and a global infrared cutoff given by the size of the future event horizon, the equation of state of the dark energy can be related to the apparent cutoff in the CMB spectrum. The present limits on the equation of state of dark energy are shown to imply an IR cutoff in the CMB multipole interval of 9>l>8.5.

Optical, Fluorescence with quantum analysis of hydrazine (1, 3- Dinitro Phenyl) by DFT and Ab initio approach

NASA Astrophysics Data System (ADS)

Cecily Mary Glory, D.; Sambathkumar, K.; Madivanane, R.; Velmurugan, G.; Gayathri, R.; Nithiyanantham, S.; Venkatachalapathy, M.; Rajkamal, N.

2018-07-01

Experimental and computational study of molecular structure, vibrational and UV-spectral analysis of Hydrazine (1, 3- Dinitrophenyl) (HDP) derivatives. The crystal was grown by slow cooling method and the crystalline perfection of single crystals was evaluated by high resolution X-ray diffractometry (HRXRD) using a multicrystal X-ray diffractometer. Fluorescence, FT-IR and FT-Raman spectra of HDP crystal were recorded. The assignments of the vibrational spectra have been carried out with the help of normal co-ordinate analysis (NCA) followed by scaled quantum force field methodology (SQMFF). NMR studies have confirmed respectively the crystal structure and functional groups of the grown crystal. The energy and oscillator strength calculated by Time-Dependent Density Functional Theory (TD-DFT) result complements the experimental findings. The calculated MESP, UV, HOMO-LUMO energies show that charge transfer done within the molecule. And various thermodynamic parameters are studied. Fukui determines the local reactive site of electrophilic, nucleophilic, descriptor.

Synthesis, growth, structure and nonlinear optical properties of a semiorganic 2-carboxy pyridinium dihydrogen phosphate single crystal

NASA Astrophysics Data System (ADS)

Nagapandiselvi, P.; Baby, C.; Gopalakrishnan, R.

2015-09-01

A new semiorganic compound namely, 2-carboxy pyridinium dihydrogen phosphate (2CPDP) was synthesised and grown as single crystals by slow evaporation solution growth technique. Single crystal XRD showed that 2CPDP belongs to monoclinic crystal system with space group P21/n. The molecular structure was further confirmed by modern spectroscopic techniques like FT-NMR (1H, 13C &31P), FT-IR, UV-Vis-NIR and Fluorescence. The UV-Vis-NIR analysis revealed suitability of the crystal for nonlinear optical applications. The photo active nature of the material is established from fluorescence studies. TG-DSC analysis showed that 2CPDP was thermally stable up to 170 °C. The dependence of dielectric properties on frequency and temperature were also studied. Nonlinear optical absorption determined from open aperture Z-Scan analysis by employing picosecond Nd-YAG laser, revealed that 2CPDP can serve as a promising candidate for optical limiting applications.

Efficient Synthesis of Ir-Polyoxometalate Cluster Using a Continuous Flow Apparatus and STM Investigation of Its Coassembly Behavior on HOPG Surface.

PubMed

Zhang, Junyong; Chang, Shaoqing; Suryanto, Bryan H R; Gong, Chunhua; Zeng, Xianghua; Zhao, Chuan; Zeng, Qingdao; Xie, Jingli

2016-06-06

Taking advantage of a continuous-flow apparatus, the iridium(III)-containing polytungstate cluster K12Na2H2[Ir2Cl8P2W20O72]·37H2O (1) was obtained in a reasonable yield (13% based on IrCl3·H2O). Compound 1 was characterized by Fourier transform IR, UV-visible, (31)P NMR, electrospray ionization mass spectrometry (ESI-MS), and thermogravimetric analysis measurements. (31)P NMR, ESI-MS, and elemental analysis all indicated 1 was a new polytungstate cluster compared with the reported K14[(IrCl4)KP2W20O72] compound. Intriguingly, the successful isolation of 1 relied on the custom-built flow apparatus, demonstrating the uniqueness of continuous-flow chemistry to achieve crystalline materials. The catalytic properties of 1 were assessed by investigating the activity on catalyzing the electro-oxidation of ruthenium tris-2,2'-bipyridine [Ru(bpy)3](2+/3+). The voltammetric behavior suggested a coupled catalytic behavior between [Ru(bpy)3](3+/2+) and 1. Furthermore, on the highly oriented pyrolytic graphite surface, 1,3,5-tris(10-carboxydecyloxy) benzene (TCDB) was used as the two-dimensional host network to coassemble cluster 1; the surface morphology was observed by scanning tunneling microscope technique. "S"-shape of 1 was observed, indicating that the cluster could be accommodated in the cavity formed by two TCDB host molecules, leading to a TCDB/cluster binary structure.

UV-light promoted C-H bond activation of benzene and fluorobenzenes by an iridium(i) pincer complex.

PubMed

Hauser, Simone A; Emerson-King, Jack; Habershon, Scott; Chaplin, Adrian B

2017-03-28

Iridium(i) carbonyl complex [Ir(2,6-(P t Bu 2 CH 2 ) 2 C 6 H 3 )(CO)] undergoes reversible C-H bond activation of benzene and a series of fluorobenzenes on UV irradiation. Exclusive ortho-selectivity is observed in reactions of fluorobenzene and 1,2-difluorobenzene.

Bond Length Dependence on Quantum States as Shown by Spectroscopy

ERIC Educational Resources Information Center

Lim, Kieran F.

2005-01-01

A discussion on how a spreadsheet simulation of linear-molecular spectra could be used to explore the dependence of rotational band spacing and contours on average bond lengths in the initial and final quantum states is presented. The simulation of hydrogen chloride IR, iodine UV-vis, and nitrogen UV-vis spectra clearly show whether the average…

Geometrically Thick Obscuration by Radiation-driven Outflow from Magnetized Tori of Active Galactic Nuclei

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chan, Chi-Ho; Krolik, Julian H.

2017-07-01

Near-Eddington radiation from active galactic nuclei (AGNs) has significant dynamical influence on the surrounding dusty gas, plausibly furnishing AGNs with geometrically thick obscuration. We investigate this paradigm with radiative magnetohydrodynamics simulations. The simulations solve the magnetohydrodynamics equations simultaneously with the infrared (IR) and ultraviolet (UV) radiative transfer (RT) equations; no approximate closure is used for RT. We find that our torus, when given a suitable sub-Keplerian angular momentum profile, spontaneously evolves toward a state in which its opening angle, density distribution, and flow pattern change only slowly. This “steady” state lasts for as long as there is gas resupply towardmore » the inner edge. The torus is best described as a midplane inflow and a high-latitude outflow. The outflow is launched from the torus inner edge by UV radiation and expands in solid angle as it ascends; IR radiation continues to drive the wide-angle outflow outside the central hole. The dusty outflow obscures the central source in soft X-rays, the IR, and the UV over three-quarters of solid angle, and each decade in column density covers roughly equal solid angle around the central source; these obscuration properties are similar to what observations imply.« less

The Origin and Evolution of the Infrared Light Curve of SN2010jl

NASA Astrophysics Data System (ADS)

Dwek, Eli; Sarangi, Arkaprabha; Arendt, Richard; Fox, Ori; Kallman, Timothy; Kazanas, Demosthenes

2018-01-01

SN2010jl is a luminous core-collapse supernova (CCSN) of Type IIn that is surrounded by a dense circumstellar medium (CSM). The supernova (SN) luminosity vastly exceeds the available power from radiactive elements in the ejecta, and is powered by the interaction of the SN shock wave with the ambient medium. Upper limits on the UV and near-IR (NIR) emission from pre-explosion images of the region suggest that any progenitor star was hidden by pre-existing CSM dust. After day ~80, the SN spectrum shows the development of an IR excess above the extrapolated UVO emission arising from the shocked CSM. This IR component is attributed to thermal emission from dust.After day ~300, the light curve exhibits a rise in the NIR luminosity, concurrent with a steep decline at UVO wavelengths. Ruling out any possible contribution of SN-condensed dust to the IR light curve, we show that the early IR emission arises from the pre-existing CSM dust that survived the flash of radiation from the shock breakout. The late IR emission arises from newly-formed CSM dust that condensed in the cooling dust-free postshock gas of the advancing SN shock wave. Our analysis presents the first detailed modeling of dust formation in a cooling postshock environment, and provides important insights into the interaction of the SN shock wave with the CSM.

Material Processing Opportunites Utilizing a Free Electron Laser

NASA Astrophysics Data System (ADS)

Todd, Alan

1996-11-01

Many properties of photocathode-driven Free Electron Lasers (FEL) are extremely attractive for material processing applications. These include: 1) broad-band tunability across the IR and UV spectra which permits wavelength optimization, depth deposition control and utilization of resonance phenomena; 2) picosecond pulse structure with continuous nanosecond spacing for optimum deposition efficiency and minimal collateral damage; 3) high peak and average radiated power for economic processing in quantity; and 4) high brightness for spatially defined energy deposition and intense energy density in small spots. We discuss five areas: polymer, metal and electronic material processing, micromachining and defense applications; where IR or UV material processing will find application if the economics is favorable. Specific examples in the IR and UV, such as surface texturing of polymers for improved look and feel, and anti-microbial food packaging films, which have been demonstrated using UV excimer lamps and lasers, will be given. Unfortunately, although the process utility is readily proven, the power levels and costs of lamps and lasers do not scale to production margins. However, from these examples, application specific cost targets ranging from 0.1=A2/kJ to 10=A2/kJ of delivered radiation at power levels from 10 kW to 500 kW, have been developed and are used to define strawman FEL processing systems. Since =46EL radiation energy extraction from the generating electron beam is typically a few percent, at these high average power levels, economic considerations dictate the use of a superconducting RF accelerator with energy recovery to minimize cavity and beam dump power loss. Such a 1 kW IR FEL, funded by the US Navy, is presently under construction at the Thomas Jefferson National Accelerator Facility. This dual-use device, scheduled to generate first light in late 1997, will test both the viability of high-power FELs for shipboard self-defense against cruise missiles, and for the first time, provide an industrial testbed capable of processing various materials in market evaluation quantities.

Surveying the Hydrogen Bonding Landscape of AN Achiral, α-AMINO Acid: Conformation Specific IR and UV Spectroscopy of 2-AMINOISOBUTYRIC Acid

NASA Astrophysics Data System (ADS)

Gord, Joseph R.; Hewett, Daniel M.; Kubasik, Matthew A.; Zwier, Timothy S.

2014-06-01

2-Aminoisobutyric acid (Aib) is an achiral, α-amino acid having two equivalent methyl groups attached to Cα. Extended Aib oligomers are known to preferentially adopt a 310-helical structure in the condensed phase. Here, we take a simplifying step and focus on the intrinsic folding propensities of Aib by looking at a single, capped Aib structure and then extending to longer oligomers in the gas phase, free from the influence of solvent molecules and cooled in a supersonic expansion. Resonant two-photon ionization and IR-UV holeburning will be used to record single-conformation UV spectra using the Z-cap as UV chromophore. Resonant ion-dip infrared (RIDIR) spectroscopy provides single-conformation IR spectra in the OH stretch, NH stretch, amide I and amide II regions. Two conformational isomers have been identified for the smallest unit in the study, Z-Aib-OH, and four conformational isomers were seen for Z-Aib-Aib-OH, with widely-varying IR spectral patterns. In addition to investigating the conformational dependence on oligomer length, this work also studies the steric and electrostatic impact of different capping groups, R-X where X = -OH, -OMethyl, and -OtButyl. These caps are considered here for the case of Z-Aib-Aib-X. Extension to larger Z-(Aib)n-X oligomers will shed light on the extent to which the solution phase preference for 310-helix formation is retained in the gas phase, and when its onset first appears. When possible 13C isotopomers will be used to assist with the assignments and modulate the coupling between amide I fundamentals. Toniolo, C.; Bonora, G. M.; Barone, V.; Bavoso, A.; Benedetti, E.; Di Blasio, B.; Grimaldi, P.; Lelj, F.; Pavone, V.; Padone, C., Conformation of Pleionomers of α-Aminoisobutyric Acid. Macromolecules 1985, 18, 895-902.

Ozone concentrations and ultraviolet fluxes on Earth-like planets around other stars.

PubMed

Segura, Antígona; Krelove, Kara; Kasting, James F; Sommerlatt, Darrell; Meadows, Victoria; Crisp, David; Cohen, Martin; Mlawer, Eli

2003-01-01

Coupled radiative-convective/photochemical modeling was performed for Earth-like planets orbiting different types of stars (the Sun as a G2V, an F2V, and a K2V star). O(2) concentrations between 1 and 10(-5) times the present atmospheric level (PAL) were simulated. The results were used to calculate visible/near-IR and thermal-IR spectra, along with surface UV fluxes and relative dose rates for erythema and DNA damage. For the spectral resolution and sensitivity currently planned for the first generation of terrestrial planet detection and characterization missions, we find that O(2) should be observable remotely in the visible for atmospheres containing at least 10(-2) PAL of O(2). O(3) should be visible in the thermal-IR for atmospheres containing at least 10(-3) PAL of O(2). CH(4) is not expected to be observable in 1 PAL O(2) atmospheres like that of modern Earth, but it might be observable at thermal-IR wavelengths in "mid-Proterozoic-type" atmospheres containing approximately 10(-1) PAL of O(2). Thus, the simultaneous detection of both O(3) and CH(4) - considered to be a reliable indication of life - is within the realm of possibility. High-O(2) planets orbiting K2V and F2V stars are both better protected from surface UV radiation than is modern Earth. For the F2V case the high intrinsic UV luminosity of the star is more than offset by the much thicker ozone layer. At O(2) levels below approximately 10(-2) PAL, planets around all three types of stars are subject to high surface UV fluxes, with the F2V planet exhibiting the most biologically dangerous radiation environment. Thus, while advanced life is theoretically possible on high-O(2) planets around F stars, it is not obvious that it would evolve as it did on Earth.

Synthesis, thermogravimetric, spectroscopic and theoretical characterization of copper(II) complex with 4-chloro-2-nitrobenzenosulfonamide

NASA Astrophysics Data System (ADS)

Camí, G.; Chacón Villalba, E.; Di Santi, Y.; Colinas, P.; Estiu, G.; Soria, D. B.

2011-05-01

4-Chloro-2-nitrobenzenesulfonamide (ClNbsa) was purified and characterized. A new copper(II) complex, [Cu(ClNbsa) 2(NH 3) 2], has been prepared using the sulfonamide as ligand. The thermal behavior of both, the ligand and the Cu(II) complex, was investigated by thermogravimetric analyses (TG) and differential thermal analysis (DT), and the electronic characteristics analyzed by UV-VIS, FTIR, Raman and 1H NMR spectroscopies. The experimental IR, Raman and UV-VIS spectra have been assigned on the basis of DFT calculations at the B3LYP level of theory using the standard (6-31 + G ∗∗) basis set. The geometries have been fully optimized in vacuum and in modeled dimethylsulfoxide (DMSO) solvent, using for the latter a continuum solvation model that reproduced the experimental conditions of the UV-VIS spectroscopy. The theoretical results converged to stable conformations for the free sulfonamide and for the complex, suggesting for the latter a distorted square planar geometry in both environments.

Crystal structures and theoretical studies of polyphosphate LiZnP3O9 for nonlinear optical applications

NASA Astrophysics Data System (ADS)

Xie, Zhiqing; Su, Xin; Ding, Hanqin; Li, Hongyi

2018-06-01

Nonlinear optical materials have attracted worldwide attention owing to their wide range of applications, specially in the laser field. Phosphates with noncentrosymmetric structures are potential candidates for novel ultraviolet (UV)-NLO materials, because they usually display short UV cut-off edges. In this work, a polyphosphate, the LiZnP3O9 polyphosphate crystals were grown through spontaneous crystallization from high-temperature melts. It crystallizes in the orthorhombic space group P212121 with unit cell parameters a = 8.330(3) Å, b = 8.520(3) Å, c = 8.635(3) Å, and Z = 4. In the structure, all the P atoms are coordinated by four oxygen atoms forming the [PO4] tetrahedra and further connected to generate a zig-zag [PO3]∞ anionic framework. Thermal analysis, IR spectroscopy, UV-vis-NIR diffuse reflectance spectrum and powder second harmonic generation measurements are performed. In addition, the first-principles calculation was employed for better understanding the structure-property relationships of LiZnP3O9.

Overview of detector technologies for EO/IR sensing applications

NASA Astrophysics Data System (ADS)

Sood, Ashok K.; Zeller, John W.; Welser, Roger E.; Puri, Yash R.; Lewis, Jay S.; Dhar, Nibir K.; Wijewarnasuriya, Priyalal

2016-05-01

Optical sensing technology is critical for optical communication, defense and security applications. Advances in optoelectronics materials in the UV, Visible and Infrared, using nanostructures, and use of novel materials such as CNT and Graphene have opened doors for new approaches to apply device design methodology that are expected to offer enhanced performance and low cost optical sensors in a wide range of applications. This paper is intended to review recent advancements and present different device architectures and analysis. The chapter will briefly introduce the basics of UV and Infrared detection physics and various wave bands of interest and their characteristics [1, 2] We will cover the UV band (200-400 nm) and address some of the recent advances in nanostructures growth and characterization using ZnO/MgZnO based technologies and their applications. Recent advancements in design and development of CNT and Graphene based detection technologies have shown promise for optical sensor applications. We will present theoretical and experimental results on these device and their potential applications in various bands of interest.

Quantum chemical investigations on the molecular structure, FTIR, UV-Vis and HOMO-LUMO analysis of 15-16-epoxy-7b, 9a dihydroxylabdane 13(16), 14-dien-6-one

NASA Astrophysics Data System (ADS)

Uppal, Anshul; Pathania, Kamni; Khajuria, Yugal

2018-05-01

The structural, spectroscopic (Fourier Transform Infrared (FT-IR), Ultra-Violet Visible (UV-VIS)) and thermodynamic properties of 15, 16-epoxy-7b, 9a dihydroxylabdane-13(16), 14-dien-6-one were studied by using both experimental techniques and theoretical methods. The FTIR spectrum of the title compound was recorded in the spectral range 4000-400 cm-1. The UV-VIS spectrum was measured in the spectral range 190-800 nm. The quantum chemistry calculations have been performed to compute optimized geometry, molecular parameters, vibrational frequencies along with intensities using Hartree Fock (HF) theory and Density Functional Theory (DFT) with 6-31G basis set. The calculated HOMO-LUMO energies show that the charge transfer occurs within the molecule. The temperature dependence of the thermodynamic properties like heat capacity, entropy and enthalpy of the optimized structure were obtained. Finally, a comparison between the experimental data and the calculated results presented a good agreement.

Intact and Top-Down Characterization of Biomolecules and Direct Analysis Using Infrared Matrix-Assisted Laser Desorption Electrospray Ionization Coupled to FT-ICR Mass Spectrometry

PubMed Central

Sampson, Jason S.; Murray, Kermit K.; Muddiman, David C.

2013-01-01

We report the implementation of an infrared laser onto our previously reported matrix-assisted laser desorption electrospray ionization (MALDESI) source with ESI post-ionization yielding multiply charged peptides and proteins. Infrared (IR)-MALDESI is demonstrated for atmospheric pressure desorption and ionization of biological molecules ranging in molecular weight from 1.2 to 17 kDa. High resolving power, high mass accuracy single-acquisition Fourier transform ion cyclotron resonance (FT-ICR) mass spectra were generated from liquid-and solid-state peptide and protein samples by desorption with an infrared laser (2.94 µm) followed by ESI post-ionization. Intact and top-down analysis of equine myoglobin (17 kDa) desorbed from the solid state with ESI post-ionization demonstrates the sequencing capabilities using IR-MALDESI coupled to FT-ICR mass spectrometry. Carbohydrates and lipids were detected through direct analysis of milk and egg yolk using both UV- and IR-MALDESI with minimal sample preparation. Three of the four classes of biological macromolecules (proteins, carbohydrates, and lipids) have been ionized and detected using MALDESI with minimal sample preparation. Sequencing of O-linked glycans, cleaved from mucin using reductive β-elimination chemistry, is also demonstrated. PMID:19185512

Interaction of curcumin with Zn(II) and Cu(II) ions based on experiment and theoretical calculation

NASA Astrophysics Data System (ADS)

Zhao, Xue-Zhou; Jiang, Teng; Wang, Long; Yang, Hao; Zhang, Sui; Zhou, Ping

2010-12-01

Curcumin and its complexes with Zn 2+ and Cu 2+ ions were synthesized and characterized by elemental analysis, mass spectroscopy, IR spectroscopy, UV spectroscopy, solution 1H and solid-state 13C NMR spectroscopy, EPR spectroscopy. In addition, the density functional theory (DFT)-based UV and 13C chemical shift calculations were also performed to view insight into those compound structures and properties. The results show that curcumin easily chelate the metal ions, such as Zn 2+ and Cu 2+, and the Cu(II)-curcumin complex has an ability to scavenge free-radicals. We demonstrated the differences between Zn(II)-curcumin and Cu(II)-curcumin complexes in structure and properties, enhancing the comprehensions about the curcumin roles in the Alzhermer's disease treatment.

Quantum mechanical study and spectroscopic (FT-IR, FT-Raman, UV-Visible) study, potential energy surface scan, Fukui function analysis and HOMO-LUMO analysis of 3-tert-butyl-4-methoxyphenol by DFT methods.

PubMed

Saravanan, S; Balachandran, V

2014-09-15

This study represents an integral approach towards understanding the electronic and structural aspects of 3-tert-butyl-4-methoxyphenol (TBMP). Fourier-transform Infrared (FT-IR) and Fourier-transform Raman (FT-Raman) spectra of TBMP was recorded in the region 4000-400 cm(-1) and 3500-100 cm(-1), respectively. The molecular structures, vibrational wavenumbers, infrared intensities and Raman activities were calculated using DFT (B3LYP and LSDA) methods using 6-311++G (d,p) basis set. The most stable conformer of TBMP was identified from the computational results. The assignments of vibrational spectra have been carried out with the help of normal co-ordinate analysis (NCA) following the scaled quantum mechanical force field (SQMFF) methodology. The first order hyperpolarizability (β0) and related properties (β, α0 and Δα) of TBMP have been discussed. The stability and charge delocalization of the molecule was studied by Natural Bond Orbital (NBO) analysis. UV-Visible spectrum and effects of solvents have been discussed and the electronic properties such as HOMO and LUMO energies were determined by time-dependent TD-DFT approach with B3LYP/6-311++G (d,p) level of theory. The molecule orbital contributions are studied by density of energy states (DOSs). The reactivity sites are identified by mapping the electron density into electrostatic potential surface (MEP). Mulliken analysis of atomic charges is also calculated. The thermodynamic properties at different temperatures were calculated, revealing the correlations between standard heat capacities, standard entropy and standard enthalpy changes with temperatures. Global hardness, global softness, global electrophilicity and ionization potential of the title compound are determined. Copyright © 2014 Elsevier B.V. All rights reserved.

Critical Analysis of Nitramine Decomposition Data: Product Distributions from HMX and RDX Decomposition

DTIC Science & Technology

1985-06-01

12. It was stated that analysis of the gaseous products showed that they consisted of N2O, NO, N2, CO, CO2, F^CO and traces of N,* The products of...IR, UV and mass spectrometry. These were (yields summarized in Table 1) as follows: No 1 N2O, NO, CO2, CO, HCN, CH2O, and I^O. NO2 and a trace ...Ramirez, "Reaction of Gem-Nitronitroso Compounds with Triethyl Phosphite ," Tetrahedron, Vol. 29, p. 4195, 1973. J. Jappy and P.N. Preston

Valsartan.

PubMed

Ardiana, Febry; Suciati; Indrayanto, Gunawan

2015-01-01

Valsartan is an antihypertensive drug which selectively inhibits angiotensin receptor type II. Generally, valsartan is available as film-coated tablets. This review summarizes thermal analysis, spectroscopy characteristics (UV, IR, MS, and NMR), polymorphism forms, impurities, and related compounds of valsartan. The methods of analysis of valsartan in pharmaceutical dosage forms and in biological fluids using spectrophotometer, CE, TLC, and HPLC methods are discussed in details. Both official and nonofficial methods are described. It is recommended to use LC-MS method for analyzing valsartan in complex matrices such as biological fluids and herbal preparations; in this case, MRM is preferred than SIM method. © 2015 Elsevier Inc. All rights reserved.

Phosphorus Elimination at Sodium Silicate from Quartz Sand Roasted with Complexation using Chitosan-EDTA

NASA Astrophysics Data System (ADS)

Wahyuningsih, S.; Ramelan, A. H.; Suharty, N. S.; Handayani, M.; Firdiyono, F.; Sulistiyono, E.; Munawaroh, H.; Sari, P. P.; Kristiawan, Y. R.

2018-03-01

A phosphorus elimination from sodium silicate solution has been studied. Phosphorus elimination was performed by adding chitosan-EDTA to remove cation phosphorus. Characterization of chitosan-EDTA material was performed using FT-IR, while the decreasing level of phosphorus content was analyzed by quantitative analysis using spectrophotometer UV-Vis refers to SNI 06-6989-2004. The results showed that the content of the sodium silicate can be reduced up to 67.1% through Chitosan-EDTA complexation with phosphorus.

Vibrational, UV spectra, NBO, first order hyperpolarizability and HOMO-LUMO analysis of carvedilol

NASA Astrophysics Data System (ADS)

Swarnalatha, N.; Gunasekaran, S.; Nagarajan, M.; Srinivasan, S.; Sankari, G.; Ramkumaar, G. R.

2015-02-01

In this work, we have investigated experimentally and theoretically on the molecular structure, vibrational spectra, UV spectral analysis and NBO studies of cardio-protective drug carvedilol. The FT-Raman and FT-IR spectra for carvedilol in the solid phase have been recorded in the region 4000-100 cm-1 and 4000-400 cm-1 respectively. Theoretical calculations were performed by using density functional theory (DFT) method at B3LYP/6-31G(d,p) and B3LYP/6-31++G(d,p) basis set levels. The harmonic vibrational frequencies, the optimized geometric parameters have been interpreted and compared with the reported experimental values. The complete vibrational assignments were performed on the basis of potential energy distribution (PED) of the vibrational modes. The thermodynamic properties and molecular electrostatic potential surfaces of the molecule were constructed. The electronic absorption spectrum was recorded in the region 400-200 nm and electronic properties such as HOMO and LUMO energies were calculated. The stability of the molecule arising from hyper conjugative interactions and charge delocalization have been analyzed from natural bond orbital (NBO) analysis. The first order hyperpolarizability of the title molecule was also calculated. The photo stability of carvedilol under different storage conditions were analyzed using UV-Vis spectral technique.

Compact erbium lasers in the IR photorefractive keratectomy (PRK)

NASA Astrophysics Data System (ADS)

Liu, Baining; Eichler, Hans J.; Sperlich, O.; Holschbach, A.; Kayser, M.

1996-09-01

Erbium lasers deliver laser radiation near 3 micrometers and are a promising alternative to excimer laser photorefractive keratectomy (UV-PRK). In addition to easier handling due to all solid state technology, especially when operated in the fundamental mode, IR-PRK eliminates the potential of mutagenic side effects associated with UV-PRK. However, a successful IR-PRK for the clinic treatment in the near future demands both technological development of erbium lasers in different operation modes and clinical investigation of interaction between 3 micrometers radiation and human corneas. The excellent cooperation between university, company and hospital makes this possible. Uncoated thin plates made from infrared materials were found to be effective etalon reflectors with high damage threshold as high as 1 GW/cm2 for erbium lasers. Four kinds of such reflectors were successfully tested in Q-switched Er:YAG-laser at 2.94 micrometers and Er:Cr:YSGG-laser at 2.80 micrometers. Very stable operation of our erbium lasers with high output energy both in free-running and Q-switched modes is realized. First infrared photorefractive keratectomy (IR-PRK) for myopic correction in human corneas by a free-running erbium laser based on our new construction concepts was achieved.

Modified gravity in Arnowitt-Deser-Misner formalism

NASA Astrophysics Data System (ADS)

Gao, Changjun

2010-02-01

Motivated by Hořava-Lifshitz gravity theory, we propose and investigate two kinds of modified gravity theories, the f(R) kind and the K-essence kind, in the Arnowitt-Deser-Misner (ADM) formalism. The f(R) kind includes one ultraviolet (UV) term and one infrared (IR) term together with the Einstein-Hilbert action. We find that these two terms naturally present the ultraviolet and infrared modifications to the Friedmann equation. The UV and IR modifications can avoid the past Big-Bang singularity and the future Big-Rip singularity, respectively. Furthermore, the IR modification can naturally account for the current acceleration of the Universe. The Lagrangian of K-essence kind modified gravity is made up of the three-dimensional Ricci scalar and an arbitrary function of the extrinsic curvature term. We find the cosmic acceleration can also be naturally interpreted without invoking any kind of dark energy. The static, spherically symmetry and vacuum solutions of both theories are Schwarzschild or Schwarzschild-de Sitter solution. Thus these modified gravity theories are viable for solar system tests.

Spectroscopic analysis of cinnamic acid using quantum chemical calculations

NASA Astrophysics Data System (ADS)

Vinod, K. S.; Periandy, S.; Govindarajan, M.

2015-02-01

In this present study, FT-IR, FT-Raman, 13C NMR and 1H NMR spectra for cinnamic acid have been recorded for the vibrational and spectroscopic analysis. The observed fundamental frequencies (IR and Raman) were assigned according to their distinctiveness region. The computed frequencies and optimized parameters have been calculated by using HF and DFT (B3LYP) methods and the corresponding results are tabulated. On the basis of the comparison between computed and experimental results assignments of the fundamental vibrational modes are examined. A study on the electronic and optical properties; absorption wavelengths, excitation energy, dipole moment and frontier molecular orbital energies, were performed by HF and DFT methods. The alternation of the vibration pattern of the pedestal molecule related to the substitutions was analyzed. The 13C and 1H NMR spectra have been recorded and the chemical shifts have been calculated using the gauge independent atomic orbital (GIAO) method. The Mulliken charges, UV spectral analysis and HOMO-LUMO analysis of have been calculated and reported. The molecular electrostatic potential (MEP) was constructed.

Spectroscopic (FT-IR, FT-Raman and UV-Visible) investigations, NMR chemical shielding anisotropy (CSA) parameters of 2,6-Diamino-4-chloropyrimidine for dye sensitized solar cells using density functional theory.

PubMed

Gladis Anitha, E; Joseph Vedhagiri, S; Parimala, K

2015-02-05

The molecular structure, geometry optimization, vibrational frequencies of organic dye sensitizer 2,6-Diamino-4-chloropyrimidine (DACP) were studied based on Hartree-Fock (HF) and density functional theory (DFT) using B3LYP methods with 6-311++G(d,p) basis set. Ultraviolet-Visible (UV-Vis) spectrum was investigated by time dependent DFT (TD-DFT). Features of the electronic absorption spectrum in the UV-Visible regions were assigned based on TD-DFT calculation. The absorption bands are assigned to transitions. The interfacial electron transfer between semiconductor TiO2 electrode and dye sensitizer DACP is due to an electron injection process from excited dye to the semiconductor's conduction band. The observed and the calculated frequencies are found to be in good agreement. The energies of the frontier molecular orbitals (FMOS) have also been determined. The chemical shielding anisotropic (CSA) parameters are calculated from the NMR analysis, Stability of the molecule arising from hyperconjugative interactions and charge delocalization has been analyzed using natural bond orbital (NBO) analysis. Copyright © 2014 Elsevier B.V. All rights reserved.

Two-step recording of visible holographic elements in photo-thermo-refractive glass

NASA Astrophysics Data System (ADS)

Kompan, Fedor; Divliansky, Ivan; Smirnov, Vadim; Glebov, Leonid B.

2018-02-01

Photo-thermo-refractive (PTR) glass) is a photosensitive silicate glass doped with Ce3+ where a permanent refractive index decrement is produced by UV exposure followed by thermal development. This material provides high efficiency and low losses combined with high thermal, ionizing and laser tolerance of holographic optical elements (HOEs). This is why PTR glass is widely used for holographic recording of volume Bragg gratings (trivial holograms produced by interference of two collimated beams) and phase plates operating in near UV, visible, and near IR spectral regions. It would be very beneficial though to record also complex HOEs (lenses and curved mirrors) for those spectral regions. However, PTR is not sensitive to visible or IR radiation and therefore does not allow the recording of nonplanar holograms for these regions. The present paper describes a technique for recording complex HOEs using visible radiation in Ce3+ doped PTR glass. This two-step technique includes a blank exposure to UV radiation followed by structured exposure to a visible beam. It was found that the second exposure decreases the refractive index decrement induced in the UV exposed glass after thermal development. This means that areas, which underwent double exposure, have refractive index lower than in unexposed areas but higher than in just UV exposed ones. Thus, this technique provides refractive index increment after visible irradiation of UV exposed PTR glass. Using this approach, complex holograms (curved mirrors and lenses) operating in the visible region, were recorded in PTR glass.

Effect of the substituents on the photophysical, electrochemical and electroluminescence properties of OLED dopant Iridium bis(2-phenylbenzothiozolato- N,C2')(acetylacetonate)

NASA Astrophysics Data System (ADS)

Ivanov, P.; Tomova, R.; Petrova, P.

2014-12-01

The effect of two substituents: clorine and 1,3-diphenylpropane-1,3-dionate, placed on different position in the molecule of Iridium (III) bis(2-phenylbenzothiozolato-N,C2')- (acetylacetonate) (bt)2Ir(acac), on its electrochemical behaviour, photophysical and electroluminescence properties were investigated. Three complexes (bt)2Ir(acac), Iridium (III) bis[2-(4-chlorophenyl)benzothiazolato-N,C2']-acetylacetonate (Clbt)2Ir(acac), in which the Cl atom was introduced on the 4-position in the benzothiazole ring, and the new Iridium (Ill) bis[2 -phenylbenzothiazolato -N,C2'] -(1,3 -diphenylpropane-1,3 -dionate) (bt)2Ir(dbm), where ancillary acetylacetonate ligand was replaced by 1,3-diphenylpropane-1,3-dionate, were synthesized and characterised by 1H-NMR and elemental analysis. The HOMO/LUMO energy levels of the complexes were determined by cyclic voltammetry (CV) and their properties were established by UV-Visible and fluorescence spectroscopy. The application of (Clbt)2Ir(acac), (bt)2Ir(bsm) and (bt)2Ir(acac) as dopants in hole transporting layer (HTL) of Organic light- emitting diodes(OLEDs). It was found that with respect to the reference (bt)2Ir(acac): both LUMO and HOMO of the substituted complexes were shifted to more positive values accordingly with 0.23 and 0.19 eV for (Clbt)2Ir(acac) and 0.14 and 0.12 eV for (bt)2Ir(dbm). OLEDs doped with 1 w% of the complexes irradiated the warm white light with Commission internationale de l'eclairage (CIE) coordinates: 0.24;0.38 for (Clbt)2Ir(acac), 0.30;0.44 for (bt)2Ir(acac) and 0.28;0.46 for (bt)2Ir(dbm). Devices doped with 10 w% of all complexes irradiated in the yellow orange region of the spectrum.

From Laser Desorption to Laser Ablation of Biopolymers

NASA Astrophysics Data System (ADS)

Franz, Hillenkamp

1998-03-01

For selected indications laser ablation and cutting of biological tissues is clinical practice. Preferentially lasers with emission wavelengths in the far UV and the mid IR are used, for which tissue absorption is very high. Morphologically the ablation sites look surprisingly similar for the two wavelength ranges, despite of the very different prim y putative interaction mechanisms. Ablation depth as a function of fluence follows a sigmoidal curve. Even factors below the nominal ablation threshold superficial layers of material get removed from the surface. This is the fluence range for Matrix-Assisted Laser Desorption/Ionization (MALDI). Evidence will be presented which suggest that strong similarities exist between the desorption and ablation processes both for UV- as well as for IR-wavelengths.

Cryogenic radiometers and intensity-stabilized lasers for Eos radiometric calibrations

NASA Technical Reports Server (NTRS)

Foukal, P.; Hoyt, C.; Jauniskis, L.

1991-01-01

Liquid helium-cooled electrical substitution radiometers (ESRs) provide irradiance standards with demonstrated absolute accuracy at the 0.01 percent level, spectrally flat response between the UV and IR, and sensitivity down to 0.1 nW/sq cm. We describe an automated system developed for NASA - Goddard Space Flight Center, consisting of a cryogenic ESR illuminated by servocontrolled laser beams. This system is designed to provide calibration of single-element and array detectors over the spectral range between 257nm in the UV to 10.6 microns in the IR. We also describe a cryogenic ESR optimized for black body calibrations that has been installed at NIST, and another that is under construction for calibrations of the CERES scanners planned for Eos.

Spectroscopic study of jet-cooled indole-3-carbinol by laser desorption technique: Franck-Condon simulations and anharmonic calculations

NASA Astrophysics Data System (ADS)

Ahn, Ahreum; Min, Ahreum; Moon, Cheol Joo; Lee, Ji Hoon; Lee, Seung Jun; Warashina, Taichi; Ishiuchi, Shun-ichi; Fujii, Masaaki; Choi, Myong Yong

2015-10-01

The conformational structure of indole-3-carbinol (I3C) has been investigated in the gas phase for the first time using a laser desorption technique. A UV-UV hole-burning technique revealed the presence of a single conformer of I3C in the mass-selected resonant two-photon ionization spectrum. The assignment of the observed IR spectrum of I3C is inconclusive due to almost identically predicted IR frequencies of the two lowest energy conformers from harmonic calculations. A conclusive assignment for the conformer of I3C has been reported with an aid of performing anharmonic calculations and Franck-Condon simulations on the two lowest-energy conformers.

Nitriles as directionally tolerant hydrogen bond acceptors: IR-UV ion depletion spectroscopy of benzenepropanenitrile and its hydrate clusters

NASA Astrophysics Data System (ADS)

Robertson, Patrick A.; Lobo, Isabella A.; Wilson, David J. D.; Robertson, Evan G.

2016-09-01

Benzenepropanenitrile (BPN) and its hydrate clusters are studied by R2PI and IR-UV ion-depletion spectroscopy in the CH/OH stretch regions, aided by theoretical calculations. A single water molecule binds to the terminal nitrile 'lone-pair' of the anti-BPN host, but there is also evidence for a side-type structure with OH donating to the nitrile π-electrons. In the gauche-BPN cluster, water is located at an intermediate angle that facilitates O⋯HC(ortho) interaction. A wide range of attachment angles is possible, as the intrinsic preference for linear hydrogen bonding is mediated by additional CH⋯O interactions that depend on molecular geometry near the nitrile group.

Conformationally resolved spectroscopy of jet-cooled methacetin

NASA Astrophysics Data System (ADS)

Moon, Cheol Joo; Ahn, Ahreum; Min, Ahreum; Seong, Yeon Guk; Kim, Ju Hyun; Choi, Myong Yong

2017-11-01

The excitation spectra of jet-cooled methacetin (MA) have been measured using a combination of mass-selected resonant two-photon ionization and ultraviolet-ultraviolet hole-burning (UV-UV HB) spectroscopy in the gas phase. Four different UV-UV HB spectra originating from two conformers of MA (syn- and anti-MA) with their fundamental and hot transitions have been obtained. IR-dip spectroscopy has conclusively confirmed the coexistence of the two conformers with the aid of theoretical calculations. Vibronic band assignments in the low frequency region caused by internal methyl group rotation in the methyl-capped peptide group, which originate from the 1e rotational level, are presented.

Quantum mechanical study of the structure and spectroscopic (FT-IR, FT-Raman, 13C, 1H and UV), first order hyperpolarizabilities, NBO and TD-DFT analysis of the 4-methyl-2-cyanobiphenyl

NASA Astrophysics Data System (ADS)

Sebastian, S.; Sundaraganesan, N.; Karthikeiyan, B.; Srinivasan, V.

2011-02-01

The Fourier transform infrared (FT-IR) and FT-Raman of 4-methyl-2-cyanobiphenyl (4M2CBP) have been recorded and analyzed. The equilibrium geometry, bonding features and harmonic vibrational frequencies have been investigated with the help of density functional theory (DFT) method. The assignments of the vibrational spectra have been carried out with the help of normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology (SQMFF). The 1H and 13C nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by the Gauge including atomic orbital (GIAO) method. The first order hyperpolarizability ( β0) of this novel molecular system and related properties ( β, α0 and Δ α) of 4M2CBP are calculated using HF/6-311G(d,p) method on the finite-field approach. Stability of the molecule arising from hyperconjugative interactions, charge delocalization have been analyzed using natural bond orbital (NBO) analysis. The results show that charge in electron density (ED) in the σ* and π* antibonding orbitals and second order delocalization energies ( E2) confirms the occurrence of intramolecular charge transfer (ICT) within the molecule. UV-vis spectrum of the compound was recorded and the electronic properties, such as HOMO and LUMO energies, were performed by time-dependent density functional theory (TD-DFT) approach. Finally the calculations results were applied to simulated infrared and Raman spectra of the title compound which show good agreement with observed spectra.

Synthesis, spectroscopic investigations (FT-IR, NMR, UV-Vis, and TD-DFT), and molecular docking of (E)-1-(benzo[d][1, 3]dioxol-6-yl)-3-(6-methoxynaphthalen-2-yl)prop-2-en-1-one

NASA Astrophysics Data System (ADS)

Therasa Alphonsa, A.; Loganathan, C.; Athavan Alias Anand, S.; Kabilan, S.

2017-02-01

The compound (E)-1-(benzo [d] [1, 3] dioxol-6-yl)-3-(6-methoxy naphthalen-2-yl) prop-2-en-1-one (AKN) was synthesized and characterized by FT-IR, NMR, and UV-Vis spectrometer. The optimized molecular geometry, bond lengths, bond angles, atomic charges, harmonic vibrational wave numbers and intensities of vibrational bonds of the title compound have been investigated by Time dependent- Density Functional Theory (TD-DFT) using a standard B3LYP method with 6-31 G (d, p) basis set available in the Gaussian 09W package. 1H and 13C NMR chemical shifts of the molecule were calculated using Gauge-independent atomic orbital method (GIAO). Experimental excitation energies of the molecules were matched with the theoretically calculated energies. The atomic charge distributions of the various atoms present in the AKN were obtained by Mulliken charge population analysis. The Molecular Electrostatic Potential (MEP) analysis reveals the sites for electrophilic attack and nucleophilic reactions in the molecule. The difference between the observed and scaled frequencies was small. The HOMO to LUMO transition implies an electron density transfer. The intramolecular contacts have been interpreted using Natural Bond Orbital (NBO) analysis. The calculation results were applied to simulate spectra of the title compound, which show excellent agreement with observed spectra. To provide information about the interactions between human cytochrome protein and the novel compound theoretically, docking studies were carried out using Schrödinger software.

Study of interaction between ionic liquids and orange G in aqueous solution with UV-vis spectroscopy and conductivity meter.

PubMed

Zha, Jin-Ping; Zhu, Meng-Ting; Qin, Li; Wang, Xin-Hong

2018-05-05

The interactions between Orange G (OG) with three kinds of ionic liquid surfactants (C 10 mimBF 4 , C 12 mimBF 4 , C 16 mimBF 4 ) and CTAB were studied with UV-Vis spectra and conductivity measurements. The systematic changes in UV-Vis spectra with an increase of carbon-chain length may be observed in presence of OG. They correspond to CMC of every system, respectively, and the CMCs of four systems have exhibit the decrease of CMCs compared to pure surfactant. The binding constants are calculated from the results of conductivity measurements in the order of C 16 mimBF 4 >CTAB>C 12 mimBF 4 >C 10 mimBF 4 . Furthermore, system behaviors presented significant association of complex formation and micelles formation, i.e. the change in UV-Vis spectra before and after the formation of micelles in mixed systems. In addition, Fourier-transform infrared (FT-IR) spectroscopy and 1 H NMR analysis further confirmed that the complexes are formed by hydrogen bond and van der Waal force. These findings could provide scientific guidance for extraction and separation of dyes. Copyright © 2018 Elsevier B.V. All rights reserved.

Vibrational and UV spectroscopic studies of 2-coumaranone by experimental and density functional theory calculations

NASA Astrophysics Data System (ADS)

Priya, Y. Sushma; Rao, K. Ramachandra; Chalapathi, P. V.; Satyavani, M.; Veeraiah, A.

2017-09-01

The vibrational and electronic properties of 2-coumaranone have been reported in the ground state using experimental techniques (FT-IR, FT-Raman, UV spectra and fluorescence microscopic imaging) and density functional theory (DFT) employing B3LYP correlation with the 6-31G(d, p) basis set. The theoretically reported optimized parameters, vibrational frequencies etc., were compared with the experimental values, which yielded good concurrence between the experimental and calculated values. The assignments of the vibrational spectra were done with the help of normal co-ordinate analysis (NCA) following the Scaled Quantum Mechanical Force Field(SQMFF) methodology. The whole assignments of fundamental modes were based on the potential energy distribution (PED) matrix. The electric dipole moment and the first order hyperpolarizability of the 2-coumaranone have been computed using quantum mechanical calculations. NBO and HOMO, LUMO analyses have been carried out. UV spectrum of 2-coumaranone was recorded in the region 100-300 nm and compared with the theoretical UV spectrum using TD-DFT and SAC-CI methods by which a good agreement is observed. Fluorescence microscopic imaging study reflects that the compound fluoresces in the green-yellow region.

Study of interaction between ionic liquids and orange G in aqueous solution with UV-vis spectroscopy and conductivity meter

NASA Astrophysics Data System (ADS)

Zha, Jin-Ping; Zhu, Meng-Ting; Qin, Li; Wang, Xin-Hong

2018-05-01

The interactions between Orange G (OG) with three kinds of ionic liquid surfactants (C10mimBF4, C12mimBF4, C16mimBF4) and CTAB were studied with UV-Vis spectra and conductivity measurements. The systematic changes in UV-Vis spectra with an increase of carbon-chain length may be observed in presence of OG. They correspond to CMC of every system, respectively, and the CMCs of four systems have exhibit the decrease of CMCs compared to pure surfactant. The binding constants are calculated from the results of conductivity measurements in the order of C16mimBF4 > CTAB > C12mimBF4 > C10mimBF4. Furthermore, system behaviors presented significant association of complex formation and micelles formation, i.e. the change in UV-Vis spectra before and after the formation of micelles in mixed systems. In addition, Fourier-transform infrared (FT-IR) spectroscopy and 1H NMR analysis further confirmed that the complexes are formed by hydrogen bond and van der Waal force. These findings could provide scientific guidance for extraction and separation of dyes.

XANES Analysis of Organic Residues Produced from the UV Irradiation of Astrophysical Ice Analogs

NASA Technical Reports Server (NTRS)

Nuevo, M.; Milam, S N.; Sandford, S A.; De Gregorio, B T.; Cody, G D.; Kilcoyne, A L.

2011-01-01

Organic residues formed in the laboratory from the ultraviolet (UV) photo-irradiation or ion bombardment of astrophysical ice analogs have been extensively studied for the last 15 years with a broad suite of techniques, including infrared (IR) and UV spectroscopies, as well as mass spectrometry. Analyses of these materials show that they consist of complex mixtures of organic compounds stable at room temperature, mostly soluble, that have not been fully characterized. However, the hydrolysis products of these residues have been partly identified using chromatography techniques, which indicate that they contain molecular precursors of prebiotic interest such as amino acids, nitrile-bearing compounds, and amphiphilic compounds. In this study, we present the first X-ray absorption near-edge structure (XANES) spectroscopy measurements of three organic residues made from the UV irradiation of ices having different starting compositions. XANES spectra confirm the presence of different chemical functions in these residues, and indicate that they are rich in nitrogenand oxygen-bearing species. These data can be compared with XANES measurements of extraterrestrial materials. Finally, this study also shows how soft X rays can alter the chemical composition of samples.

The mid-IR and near-IR interferometry of AGNs: key results and their implications

NASA Astrophysics Data System (ADS)

Kishimoto, M.

2015-09-01

Infrared interferometry has been very productive in directly probing the structure of AGNs at sub-pc scales. With tens of objects already probed in the mid-IR and near-IR, I will summarize the key results and im- plications from this direct exploration. The Keck interferometry in the near-IR and VLTI in the mid-IR shaped the luminosity dependence of the torus size and structure, while the latter also revealed an equatorial structure at several Rsub (dust sublimation radius), and a polar-elongated region at a few tens of Rsub. Notably, this polar component seems to dominate the compact mid-IR flux. This component can persuasively be attributed to a polar outflow. However, interferometry, through emissivity estimations, also indicates that it is not a UV-optically-thin cloud but participating in the obscuration of the nucleus. I will discuss how to accommodate all these facts to build a consistent picture.

Critical Technology Events in the Development of the Stinger and Javelin Missile Systems: Project Hindsight Revisited

DTIC Science & Technology

2006-07-01

detector that operated at the mid-infrared made of InSb and another detector that operated at the near ultraviolet (UV) made of cadmium sulphide .26 The IR... mercury cadmium telluride (MCT) detectors, operating in the long-wave IR region of 8– 12 microns. The detectors were scanned at 30Hz in a bi-directional...of cadmium-tellurium and mercury -tellurium (termed mercury cadmium telluride or HgCdTe). Note the contrast with the CLU’s IR system,76 which is a

Advances in low-cost long-wave infrared polymer windows

NASA Astrophysics Data System (ADS)

Weimer, Wayne A.; Klocek, Paul

1999-07-01

Recent improvements in engineered polymeric material compositions and advances in processing methodologies developed and patented at Raytheon Systems Company have produced long wave IR windows at exceptionally low costs. These UV stabilized, high strength windows incorporating subwavelength structured antireflection surfaces are enabling IR imaging systems to penetrate commercial markets and will reduce the cost of systems delivered to the military. The optical and mechanical properties of these windows will be discussed in detail with reference to the short and long-term impact on military IR imaging systems.

IR, UV-Vis, magnetic and thermal characterization of chelates of some catecholamines and 4-aminoantipyrine with Fe(III) and Cu(II)

NASA Astrophysics Data System (ADS)

Mohamed, Gehad G.; Zayed, M. A.; El-Dien, F. A. Nour; El-Nahas, Reham G.

2004-07-01

The dopamine derivatives participate in the regulation of wide variety of physiological functions in the human body and in medication life. Increase and/or decrease in the concentration of dopamine in human body reflect an indication for diseases such as Schizophrenia and/or Parkinson diseases. α-Methyldopa (α-MD) in tablets is used in medication of hypertension. The Fe(III) and Cu(II) chelates with coupled products of adrenaline hydrogen tartarate (AHT), levodopa (LD), α-MD and carbidopa (CD) with 4-aminoantipyrine (4-AAP) are prepared and characterized. Different physico-chemical methods like IR, magnetic and UV-Vis spectra are used to investigate the structure of these chelates. Fe(III) form 1:2 (M:catecholamines) chelates while Cu(II) form 1:1 chelates. Catecholamines behave as a bidentate mono- or dibasic ligands in binding to the metal ions. IR spectra show that the catecholamines are coordinated to the metal ions in a bidentate manner with O,O donor sites of the phenolic - OH. Magnetic moment measurements reveal the presence of Fe(III) chelates in octahedral geometry while the Cu(II) chelates are square planar. The thermal decomposition of Fe(III) and Cu(II) complexes is studied using thermogravimetric (TGA) and differential thermal analysis (DTA) techniques. The water molecules are removed in the first step followed immediately by decomposition of the ligand molecules. The activation thermodynamic parameters, such as, energy of activation, enthalpy, entropy and free energy change of the complexes are evaluated and the relative thermal stability of the complexes are discussed.

Novel mixed ligand complexes of bioactive Schiff base (E)-4-(phenyl (phenylimino) methyl) benzene-1,3-diol and 2-aminophenol/2-aminobenzoic acid: Synthesis, spectral characterization, antimicrobial and nuclease studies

NASA Astrophysics Data System (ADS)

Subbaraj, P.; Ramu, A.; Raman, N.; Dharmaraja, J.

2014-01-01

A novel bidentate Schiff base ligand has been synthesized using 2,4-dihydroxybenzophenone and aniline. Its mixed ligand complexes of MAB type [M = Mn(II), Co(II), Ni(II), Cu(II) and Zn(II); HA = Schiff base and B = 2-aminophenol/2-aminobenzoic acid] have been synthesized and characterized on the basis of spectral data UV-Vis, IR, 1H NMR, FAB-Mass, EPR, SEM and magnetic studies. All the complexes were soluble in DMF and DMSO. Elemental analysis and molar conductance values indicate that the complexes are non-electrolytes. HA binds with M(II) ions through azomethine and deprotonated phenolic group and B binds through the primary amine group and deprotonated phenolic/carboxylic groups. Using FAB-Mass the cleavage pattern of the ligand (HA) has been established. All the complexes adopt octahedral geometry around the metal ions. It has been confirmed with the help of UV-Vis, IR, 1H NMR and FAB-Mass spectral data. DNA binding activities of the complexes 1d and 2d are studied by UV-Vis spectroscopy and cleavage studies of Schiff base ligand and its complexes 1d and 2d have been by agarose gel electrophoresis method. In vitro biological activities of the free ligand (HA) and their metal complexes (1a-1e and 2a-2e) were screened against few bacteria, Escherichia coli, Staphylococcus saphyphiticus, Staphylococcus aureus, Pseudomonas aeruginosa and fungi Aspergillus niger, Enterobacter species, Candida albicans by well diffusion technique.

Experimental (X-ray, FT-IR and UV-vis spectra) and theoretical methods (DFT study) of (E)-3-methoxy-2-[(p-tolylimino)methyl]phenol.

PubMed

Demircioğlu, Zeynep; Albayrak, Çiğdem; Büyükgüngör, Orhan

2014-07-15

A suitable single crystal of (E)-3-methoxy-2-[(p-tolylimino)methyl]phenol, formulated as C15H15N1O2, reveals that the structure is adopted to its E configuration about the azomethine C=N double bond. The compound adopts a enol-imine tautomeric form with a strong intramolecular O-H⋯N hydrogen bond. The single crystal X-ray diffraction analysis at 296K crystallizes in the monoclinic space group P21/c with a = 13.4791(11) Å, b = 6.8251(3) Å, c = 18.3561(15) Å, α = 90°, β = 129.296(5)°, γ = 90° and Z = 4. Comprehensive theoretical and experimental structural studies on the molecule have been carried out by FT-IR and UV-vis spectrometry. Optimized molecular structure and harmonic vibrational frequencies have been investigated by DFT/B3LYP method with 6-31G(d,p) basis set. Stability of the molecule, hyperconjugative interactions, charge delocalization and intramolecular hydrogen bond has been analyzed by using natural bond orbital (NBO) analysis. Electronic structures were discussed by TD-DFT method and the relocation of the electron density were determined. The energetic behavior of the title compound has been examined in solvent media using polarizable continuum model (PCM). Molecular electrostatic potential (MEP), Mulliken population method and natural population analysis (NPA) have been studied. Nonlinear optical (NLO) properties were also investigated. In addition, frontier molecular orbitals analysis have been performed from the optimized geometry. An ionization potential (I), electron affinity (A), electrophilicity index (ω), chemical potential (μ), electronegativity (χ), hardness (η), and softness (S), have been investigated. Copyright © 2014 Elsevier B.V. All rights reserved.

Microwave combustion synthesis of Co1-xZnxFe2O4 (0⩽x⩽0.5): Structural, magnetic, optical and vibrational spectroscopic studies.

PubMed

Sundararajan, M; Kennedy, L John; Vijaya, J Judith; Aruldoss, Udaya

2015-04-05

Nanostructured pure and zinc doped cobalt ferrites (Co1-xZnxFe2O4 where x fraction ranging from 0 to 0.5) were prepared by microwave combustion method employing urea as a fuel. The nanostructured samples were characterized by using various instrumental techniques such as X-ray powder diffractometry, high resolution scanning electron microscopy, energy dispersive X-ray analysis, UV-visible diffuse reflectance spectroscopy, photoluminescence spectroscopy and Fourier transformed infrared (FT-IR) spectroscopy. Vibrating sample magnetometry at room temperature was recorded to study the magnetic behavior of the samples. X-ray analysis and the FT-IR spectroscopy revealed the formation of cobalt ferrite cubic spinel-type structure. The average crystallite sizes for the samples were in the range of 3.07-11.30 nm. The direct band gap (Eg) was estimated using Kubelka-Munk method and is obtained from the UV-vis spectra. The band gap value decreased with an increase in zinc fraction (2.56-2.17 eV). The violet and green emission observed in the photoluminescence spectra revealed that cobalt ferrites are governed by defect controlled processes. The elemental analysis of zinc doped cobalt ferrites were obtained from energy dispersive X-ray (EDX) analysis. From the magnetic measurements, it is observed that cobalt ferrite and zinc doped cobalt ferrite systems fall under the soft ferrite category. The saturation magnetization (Ms) value of undoped cobalt ferrite is 14.26 emu/g, and it has reached a maximum of 29.61 emu/g for Co0.7Zn0.3Fe2O4. Copyright © 2014 Elsevier B.V. All rights reserved.

Characterization of prepared In2O3 thin films: The FT-IR, FT-Raman, UV-Visible investigation and optical analysis.

PubMed

Panneerdoss, I Joseph; Jeyakumar, S Johnson; Ramalingam, S; Jothibas, M

2015-08-05

In this original work, the Indium oxide (In2O3) thin film is deposited cleanly on microscope glass substrate at different temperatures by spray pyrolysis technique. The physical properties of the films are characterized by XRD, SEM, AFM and AFM measurements. The spectroscopic investigation has been carried out on the results of FT-IR, FT-Raman and UV-Visible. XRD analysis exposed that the structural transformation of films from stoichiometric to non-stoichiometric orientation of the plane vice versa and also found that, the film is polycrystalline in nature having cubic crystal structure with a preferred grain orientation along (222) plane. SEM and AFM studies revealed that, the film with 0.1M at 500°C has spherical grains with uniform dimension. The complete vibrational analysis has been carried out and the optimized parameters are calculated using HF and DFT (CAM-B3LYP, B3LYP and B3PW91) methods with 3-21G(d,p) basis set. Furthermore, NMR chemical shifts are calculated by using the gauge independent atomic orbital (GIAO) technique. The molecular electronic properties; absorption wavelengths, excitation energy, dipole moment and frontier molecular orbital energies, molecular electrostatic potential energy (MEP) analysis and Polarizability first order hyperpolarizability calculations are performed by time dependent DFT (TD-DFT) approach. The energy excitation on electronic structure is investigated and the assignment of the absorption bands in the electronic spectra of steady compound is discussed. The calculated HOMO and LUMO energies showed the enhancement of energy gap by the addition of substitutions with the base molecule. The thermodynamic properties (heat capacity, entropy, and enthalpy) at different temperatures are calculated and interpreted in gas phase. Crown Copyright © 2015. Published by Elsevier B.V. All rights reserved.

Spectroscopic characteristic (FT-IR, 1H, 13C NMR and UV-Vis) and theoretical calculations (MEP, DOS, HOMO-LUMO, PES, NBO analysis and keto-enol tautomerism) of new tetradentate N,N‧-bis(4-hydroxysalicylidene)-1,4-phenylenediamine ligand as chelating agent for the synthesis of dinuclear Co(II), Ni(II), Cu(II) and Zn(II) complexes

NASA Astrophysics Data System (ADS)

Rajaei, Iman; Mirsattari, Seyed Nezamoddin

2018-07-01

The synthesis and characterization of a novel symmetrical Schiff base ligand N,Nʹ-bis(4-hydroxysalicylidene)-1,4-phenylenediamine (BHSP) was presented in this study and characterized by FT-IR, NMR (1H and 13C) and UV-Vis spectroscopy experimentally and theoretically. Also a series of binuclear Co(II), Ni(II), Cu(II) and Zn(II) complexes of BHSP ligand have been synthesized by conventional sequential route in 1:1 equivalent of L:M ratio and characterized by routine physicochemical characterizations. The molecular geometry and vibrational frequencies of the BHSP in the ground state were calculated by using density functional theory (DFT) B3LYP method invoking 6-31G(d,p) and 6-31++G(d,p) basis sets. To study different conformations of the molecule, potential energy surface (PES) scan investigations were performed. The energetic behavior of the ligand compound (BHSP) in solvent media has been examined using B3LYP method with the 6-31G(d,p) and 6-31++G(d,p) basis sets by applying the polarized continuum model (PCM). In addition, DFT calculations of the BHSP ligand, molecular electrostatic potential (MEP), contour map, natural bond orbital (NBO) analysis, frontier molecular orbitals (FMO) analysis, NMR analysis and TD-DFT calculations were conducted. The calculated properties are in agreement with the available experimental data and closely related molecule BSP. The calculated results show that the optimized geometry can well reproduce the crystal structural parameters.

Announcment: Conference on Obscured AGN Across Cosmic Time

NASA Astrophysics Data System (ADS)

2006-12-01

Current deep surveys, notably in X-rays and the mid-IR, are making it possible to carry out a census of essentially all the luminous AGN in the Universe. By pene-trating the obscuration that, in Type 2 sources, hides the nuclear regions in the UV to the near-IR spectrum, these new surveys are finding the radio quiet coun-terparts of the powerful radio galaxies.

Structure of poly(ethylene glycol)-modified horseradish peroxidase in organic solvents: infrared amide I spectral changes upon protein dehydration are largely caused by protein structural changes and not by water removal per se.

PubMed Central

Al-Azzam, Wasfi; Pastrana, Emil A; Ferrer, Yancy; Huang, Qing; Schweitzer-Stenner, Reinhard; Griebenow, Kai

2002-01-01

Fourier transform infrared (FTIR) spectroscopy has emerged as a powerful tool to guide the development of stable lyophilized protein formulations by providing information on the structure of proteins in amorphous solids. The underlying assumption is that IR spectral changes in the amide I and III region upon protein dehydration are caused by protein structural changes. However, it has been claimed that amide I IR spectral changes could be the result of water removal per se. Here, we investigated whether such claims hold true. The structure of horseradish peroxidase (HRP) and poly(ethylene glycol)-modified HRP (HRP-PEG) has been investigated under various conditions (in aqueous solution, the amorphous dehydrated state, and dissolved/suspended in toluene and benzene) by UV-visible (UV-Vis), FTIR, and resonance Raman spectroscopy. The resonance Raman and UV-Vis spectra of dehydrated HRP-PEG dissolved in neat toluene or benzene were very similar to that of HRP in aqueous buffer, and thus the heme environment (heme iron spin, coordination, and redox state) was essentially the same under both conditions. Therefore, the three-dimensional structure of HRP-PEG dissolved in benzene and toluene was similar to that in aqueous solution. The amide I IR spectra of HRP-PEG in aqueous buffer and of dehydrated HRP-PEG dissolved in neat benzene and toluene were also very similar, and the secondary structure compositions (percentages of alpha-helices and beta-sheets) were within the standard error the same. These results are irreconcilable with recent claims that water removal per se could cause substantial amide I IR spectral changes (M. van de Weert, P.I. Haris, W.E. Hennink, and D.J. Crommelin. 2001. Anal. Biochem. 297:160-169). On the contrary, amide I IR spectral changes upon protein dehydration are caused by perturbations in the secondary structure. PMID:12496131

Measures of star formation rates from infrared (Herschel) and UV (GALEX) emissions of galaxies in the HerMES fields

NASA Astrophysics Data System (ADS)

Buat, V.; Giovannoli, E.; Burgarella, D.; Altieri, B.; Amblard, A.; Arumugam, V.; Aussel, H.; Babbedge, T.; Blain, A.; Bock, J.; Boselli, A.; Castro-Rodríguez, N.; Cava, A.; Chanial, P.; Clements, D. L.; Conley, A.; Conversi, L.; Cooray, A.; Dowell, C. D.; Dwek, E.; Eales, S.; Elbaz, D.; Fox, M.; Franceschini, A.; Gear, W.; Glenn, J.; Griffin, M.; Halpern, M.; Hatziminaoglou, E.; Heinis, S.; Ibar, E.; Isaak, K.; Ivison, R. J.; Lagache, G.; Levenson, L.; Lonsdale, C. J.; Lu, N.; Madden, S.; Maffei, B.; Magdis, G.; Mainetti, G.; Marchetti, L.; Morrison, G. E.; Nguyen, H. T.; O'Halloran, B.; Oliver, S. J.; Omont, A.; Owen, F. N.; Page, M. J.; Pannella, M.; Panuzzo, P.; Papageorgiou, A.; Pearson, C. P.; Pérez-Fournon, I.; Pohlen, M.; Rigopoulou, D.; Rizzo, D.; Roseboom, I. G.; Rowan-Robinson, M.; Sánchez Portal, M.; Schulz, B.; Seymour, N.; Shupe, D. L.; Smith, A. J.; Stevens, J. A.; Strazzullo, V.; Symeonidis, M.; Trichas, M.; Tugwell, K. E.; Vaccari, M.; Valiante, E.; Valtchanov, I.; Vigroux, L.; Wang, L.; Ward, R.; Wright, G.; Xu, C. K.; Zemcov, M.

2010-11-01

The reliability of infrared (IR) and ultraviolet (UV) emissions to measure star formation rates (SFRs) in galaxies is investigated for a large sample of galaxies observed with the Spectral and Photometric Imaging Receiver (SPIRE) and the Photodetector Array Camera and Spectrometer (PACS) instruments on Herschel as part of the Herschel Multi-Tiered Extragalactic Survey (HerMES) project. We build flux-limited 250-μm samples of sources at redshift z < 1, cross-matched with the Spitzer/MIPS and GALEX catalogues. About 60 per cent of the Herschel sources are detected in UV. The total IR luminosities, LIR, of the sources are estimated using a spectral energy distribution (SED) fitting code that fits to fluxes between 24 and 500 μm. Dust attenuation is discussed on the basis of commonly used diagnostics: the LIR/LUV ratio and the slope, β, of the UV continuum. A mean dust attenuation AUV of mag is measured in the samples. LIR/LUV is found to correlate with LIR. Galaxies with and 0.5 < z < 1 exhibit a mean dust attenuation AUV of about 0.7 mag lower than that found for their local counterparts, although with a large dispersion. Our galaxy samples span a large range of β and LIR/LUV values which, for the most part, are distributed between the ranges defined by the relations found locally for starburst and normal star-forming galaxies. As a consequence the recipe commonly applied to local starbursts is found to overestimate the dust attenuation correction in our galaxy sample by a factor of ~2-3. The SFRs deduced from LIR are found to account for about 90 per cent of the total SFR; this percentage drops to 71 per cent for galaxies with (or ). For these faint objects, one needs to combine UV and IR emissions to obtain an accurate measure of the SFR.

Synthesis, characterization, cytotoxicity, cell cycle analysis of 3-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea and quantum chemical analyses

NASA Astrophysics Data System (ADS)

Mushtaque, Md.; Avecilla, Fernando; Khan, Md. Shahzad; Hafeez, Zubair Bin; Rezvi, M. Moshahid A.; Srivastava, Anurag

2017-08-01

Thiourea derivative,3-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea, was synthesized. The structure of the synthesized compound (3) was elucidated by IR, UV-visible, 1H NMR, mass Spectrometry, and X-ray single crystal structure. The computational quantum chemical studies like, IR, UV, NBO analysis were performed by DFT with Becke-3-Lee-Yang- Parr (B3LYP) exchange-correlation functional in combination with 6-311++G(d,p) basis sets. It was observed experimentally and theoretically that compound (3) exhibited syn-anti-conformation around sulphur atom. The DNA-binding constant Kb was found 3.3 × 106 Lmol-1. The docking energy of compound (3) with 1BNA was found -6.2 kcal/mol. MTT-assay against HepG2 (IC50 = 140.39) and Siha (IC50 = 119.87 μM) cell lines revealed that compound (3) wasnon-toxic up to140.39 μM against HepG2 and 119.87 μM against Siha cells respectively. It was also found that compound (3) is non-toxic against normal human cell line HEK-293(IC50 = 148.67 μM). Cell cycle analyses displayed that treated HepG2 cells at 40 μM and 80 μM showed 65% and 70% arrest in G0/G1with respect to untreated controls (60%) and Siha cells at the same concentration displayed 59% and 65% arrest with respect to G0/G1 as compared to untreated control (45%).

A computational perspective of vibrational and electronic analysis of potential photosensitizer 2-chlorothioxanthone

NASA Astrophysics Data System (ADS)

Ali, Narmeen; Mansha, Asim; Asim, Sadia; Zahoor, Ameer Fawad; Ghafoor, Sidra; Akbar, Muhammad Usman

2018-03-01

This paper deals with combined theoretical and experimental study of geometric, electronic and vibrational properties of 2-chlorothioxanthone (CTX) molecule which is potential photosensitizer. The FT-IR spectrum of CTX in solid phase was recorded in 4000-400 cm-1 region. The UV-Vis. absorption spectrum was also recorded in the laboratory as well as computed at DFT/B3LYP level in five different phases viz. gas, water, DMSO, acetone and ethanol. The quantum mechanics based theoretical IR and Raman spectra were also calculated for the title compound employing HF and DFT functional with 3-21G+, 6-31G+ and 6-311G+, 6-311G++ basis sets, respectively, and assignment of each vibrational frequency has been done on the basis of potential energy distribution (PED). A comparison has been made between theoretical and experimental vibrational spectra as well as for the UV-Vis. absorption spectra. The computed infra red & Raman spectra by DFT compared with experimental spectra along with reliable vibrational assignment based on PED. The calculated electronic properties, results of natural bonding orbital (NBO) analysis, charge distribution, dipole moment and energies have been reported in the paper. Bimolecular quenching of triplet state of CTX in the presence of triethylamine, 2-propanol triethylamine and diazobicyclooctane (DABCO) reflect the interactions between them. The bimolecular quenching rate constant is fastest for interaction of 3CTX in the presence of DABCO reflecting their stronger interactions.

The SOLAR-C Mission: Plan B Payload Concept

NASA Astrophysics Data System (ADS)

Shimizu, T.; Sakao, T.; Katsukawa, Y.; Group, J. S. W.

2012-08-01

The telescope concepts for the SOLAR-C Plan B mission as of the time of the Hinode-3 meeting were briefly presented for having comments from the international solar physics community. The telescope candidates are 1) near IR-visible-UV telescope with 1.5m aperture and enhanced spectro-polarimetric capability, 2) UV/EUV high throughput spectrometer, and 3) next generation X-ray telescope.

Measurements of the rate constant of HOsub2 + NOsub2 + Nsub2 --> HOsub2NOsub2 + Nsub2 using near-infrared wavelength-modulation spectroscopy and UV-visible absorption spectroscopy

NASA Technical Reports Server (NTRS)

Christensen, L. E.; Okumura, M.; Sander, S. P.; Friedl, R. R.; Miller, C. E.; Sloan, J. J.

2004-01-01

Rate coefficients for the reaction HO(sub 2)+ NO(sub 2) + N(sub 2) --> HO(sub 2)NO(sub 2) + N(sub 2) (reaction 1) were measured using simultaneous near-IR and UV spectroscopy from 220 to 298 K and from 45 to 200 Torr.

High performance UV and thermal cure hybrid epoxy adhesive

NASA Astrophysics Data System (ADS)

Chen, C. F.; Iwasaki, S.; Kanari, M.; Li, B.; Wang, C.; Lu, D. Q.

2017-06-01

New type one component UV and thermal curable hybrid epoxy adhesive was successfully developed. The hybrid epoxy adhesive is complete initiator free composition. Neither photo-initiator nor thermal initiator is contained. The hybrid adhesive is mainly composed of special designed liquid bismaleimide, partially acrylated epoxy resin, acrylic monomer, epoxy resin and latent curing agent. Its UV light and thermal cure behavior was studied by FT-IR spectroscopy and FT-Raman spectroscopy. Adhesive samples cured at UV only, thermal only and UV + thermal cure conditions were investigated. By calculated conversion rate of double bond in both acrylic component and maleimide compound, satisfactory light curability of the hybrid epoxy adhesive was confirmed quantitatively. The investigation results also showed that its UV cure components, acrylic and bismalimide, possess good thermal curability too. The initiator free hybrid epoxy adhesive showed satisfactory UV curability, good thermal curability and high adhesion performance.

Cavitation induced Becquerel effect.

PubMed

Prevenslik, T V

2003-06-01

The observation of an electrical current upon the ultraviolet (UV) illumination of one of a pair of identical electrodes in liquid water, called the Becquerel effect, was made over 150 years ago. More recently, an electrical current was found if the water surrounding one electrode was made to cavitate by focused acoustic radiation, the phenomenon called the cavitation induced Becquerel effect. Since cavitation is known to produce UV light, the electrode may simply absorb the UV light and produce the current by the photo-emission theory of photoelectrochemistry. But the current was found to be semi-logarithmic with the standard electrode potential which is characteristic of the oxidation of the electrode surface in the photo-decomposition theory, and not the photo-emission theory. High bubble collapse temperatures may oxidize the electrode, but this is unlikely because melting was not observed on the electrode surfaces. At ambient temperature, oxidation may proceed by chemical reaction provided a source of vacuum ultraviolet (VUV) radiation is available to produce the excited OH* states of water to react with the electrode. The source of VUV radiation is shown to be the spontaneous emission of coherent infrared (IR) radiation from water molecules in particles that form in bubbles because of surface tension, the spontaneous IR emission induced by cavity quantum electrodynamics. The excited OH* states are produced as the IR radiation accumulates to VUV levels in the bubble wall molecules.

SLR digital camera for forensic photography

NASA Astrophysics Data System (ADS)

Har, Donghwan; Son, Youngho; Lee, Sungwon

2004-06-01

Forensic photography, which was systematically established in the late 19th century by Alphonse Bertillon of France, has developed a lot for about 100 years. The development will be more accelerated with the development of high technologies, in particular the digital technology. This paper reviews three studies to answer the question: Can the SLR digital camera replace the traditional silver halide type ultraviolet photography and infrared photography? 1. Comparison of relative ultraviolet and infrared sensitivity of SLR digital camera to silver halide photography. 2. How much ultraviolet or infrared sensitivity is improved when removing the UV/IR cutoff filter built in the SLR digital camera? 3. Comparison of relative sensitivity of CCD and CMOS for ultraviolet and infrared. The test result showed that the SLR digital camera has a very low sensitivity for ultraviolet and infrared. The cause was found to be the UV/IR cutoff filter mounted in front of the image sensor. Removing the UV/IR cutoff filter significantly improved the sensitivity for ultraviolet and infrared. Particularly for infrared, the sensitivity of the SLR digital camera was better than that of the silver halide film. This shows the possibility of replacing the silver halide type ultraviolet photography and infrared photography with the SLR digital camera. Thus, the SLR digital camera seems to be useful for forensic photography, which deals with a lot of ultraviolet and infrared photographs.

Additive-free size-controlled synthesis of gold square nanoplates using photochemical reaction in dynamic phase-separating media.

PubMed

Kajimoto, Shinji; Shirasawa, Daisuke; Horimoto, Noriko Nishizawa; Fukumura, Hiroshi

2013-05-14

Ultrafast phase separation of water and 2-butoxyethanol mixture was induced by nanosecond IR laser pulse irradiation. After a certain delay time, a UV laser pulse was introduced to induce photoreduction of aurate ions, which led to the formation of gold nanoparticles in dynamic phase-separating media. The structure and size of the nanoparticles varied depending on the delay time between the IR and UV pulses. For a delay time of 5 and 6 μs, gold square plates having edge lengths of 150 and 100 nm were selectively obtained, respectively. With a delay time of 3 μs, on the other hand, the size of the square plates varied widely from 100 nm to a few micrometers. The size of the gold square plates was also varied by varying the total irradiation time of the IR and UV pulses. The size distribution of the square plates obtained under different conditions suggests that the growth process of the square plates was affected by the size of the nanophases during phase separation. Electron diffraction patterns of the synthesized square plates showed that the square plates were highly crystalline with a Au(100) surface. These results showed that the nanophases formed during laser-induced phase separation can provide detergent-free reaction fields for size-controlled nanomaterial synthesis.

Radiochemical ageing of EPDM elastomers.. 2. Identification and quantification of chemical changes in EPDM and EPR films γ-irradiated under oxygen atmosphere

NASA Astrophysics Data System (ADS)

Rivaton, A.; Cambon, S.; Gardette, J.-L.

2005-01-01

This paper is devoted to the identification and quantification of the main chemical changes resulting from the radiochemical ageing under oxygen atmosphere of ethylene-propylene-diene monomer (EPDM) and ethylene-propylene rubber (EPR) films containing the same molar ratio of ethylene/propylene. IR and UV-Vis analysis showed that radiooxidation produces a complex mixture of different products and provokes the consumption of the diene double bond. The radiochemical yields of formation of ketones, carboxylic acids, hydroperoxides and alcohols were determined by combining IR analysis with derivatisation reactions and chemical titration. The contributions of secondary and tertiary structures of these two types of -OH groups were separated. Esters and γ-lactones were formed in low concentration. The oxidation products distribution in irradiated films was determined by micro-FTIR spectroscopy. Crosslinking was evaluated by gel fraction methods. In complement, the gas phase composition was analysed by mass spectrometry.

Synthesis, spectral, thermal and antimicrobial studies of transition metal complexes of 14-membered tetraaza[N4] macrocyclic ligand

NASA Astrophysics Data System (ADS)

Shankarwar, Sunil G.; Nagolkar, Bhagwat B.; Shelke, Vinod A.; Chondhekar, Trimbak K.

2015-06-01

A series of metal complexes of Mn(II), Co(II), Ni(II), Cu(II), have been synthesized with newly synthesized biologically active macrocyclic ligand. The ligand was synthesized by condensation of β-diketone 1-(4-chlorophenyl)-3-(2-hydroxyphenyl)propane-1,3-dione and o-phenylene diamine. All the complexes were characterized by elemental analysis, molar conductivity, magnetic susceptibility, thermal analysis, X-ray diffraction, IR, 1H-NMR, UV-Vis spectroscopy and mass spectroscopy. From the analytical data, stoichiometry of the complexes was found to be 1:2 (metal:ligand). Thermal behavior (TG/DTA) and kinetic parameters suggest more ordered activated state in complex formation. All the complexes are of high spin type and six coordinated. On the basis of IR, electronic spectral studies and magnetic behavior, an octahedral geometry has been assigned to these complexes. The antibacterial and antifungal activities of the ligand and its metal complexes, has been screened in vitro against Staphylococcus aureus, Escherichia coli and Aspergillus niger, Trichoderma respectively.

Synthesis and characterization of new ion-imprinted polymer for separation and preconcentration of uranyl (UO2(2+)) ions.

PubMed

Ahmadi, Seyed Javad; Noori-Kalkhoran, Omid; Shirvani-Arani, Simindokht

2010-03-15

UO(2)(2+) ion-imprinted polymer materials used for solid-phase extraction were prepared by copolymerization of a ternary complex of uranyl ions with styrene and divinyl benzene in the presence of 2,2'-azobisisobutyronitrile. The imprinted particles were leached by HCl 6M. Various parameters in polymerization steps such as DVB/STY ratio, time of polymerization and temperature of polymerization were varied to achieve the most efficient uranyl-imprinted polymer. X-ray diffraction (XRD), infra-red spectroscopy (IR), thermo gravimetric analysis (TGA), UV-vis and nitrogen sorption were used to characterize the polymer particles. The XRD results showed that uranyl ions were completely removed from the polymer after leaching process. IR Analysis indicated that the N,N'-ethylenebis(pyridoxylideneiminato) remained intact in the polymer even after leaching. Some parameters such as pH, weight of the polymer, elution time, eluent volume and aqueous phase volume which affects the efficiency of the polymer were studied. (c) 2009 Elsevier B.V. All rights reserved.

XPS Spectra Analysis of Ti2+, Ti3+ Ions and Dye Photodegradation Evaluation of Titania-Silica Mixed Oxide Nanoparticles

NASA Astrophysics Data System (ADS)

Chinh, Vu Duc; Broggi, Alessandra; Di Palma, Luca; Scarsella, Marco; Speranza, Giorgio; Vilardi, Giorgio; Thang, Pham Nam

2018-04-01

TiO2-SiO2 mixed oxides have been prepared by the sol-gel technique from tetrabutyl orthotitanate and tetraethyl orthosilicate. The prepared materials were characterized by x-ray diffraction, scanning electron microscopy, energy dispersive x-ray spectroscopy, nitrogen physisorption, Fourier-transform infrared spectroscopy (FT-IR) and x-ray photoelectron spectroscopy (XPS). The results indicate that the TiO2-SiO2 mixed oxides have a large surface area and a nanoscale size. FT-IR spectra show that Ti atoms are bonded to silica by oxygen bridging atoms in Ti-O-Si bonds. The titanium valence states in TiO2-SiO2 mixed oxides were investigated by XPS, and their spectra report the presence of Ti2+ and Ti3+ cations for high silica concentration, suggesting the formation of oxygen vacancies. The photocatalytic activity of the prepared materials has been evaluated for the photodegradation of methylene blue (MB). The mixed oxides were activated by means of a UV light source, and the concentration of MB was monitored by UV-Vis spectroscopy. The synthesized TiO2-SiO2 shows significantly higher MB removal efficiency in comparison with that of the commercial TiO2 Degussa, P25.

Spectroscopic (FT-IR, FT-Raman, and UV-visible) and quantum chemical studies on molecular geometry, Frontier molecular orbitals, NBO, NLO and thermodynamic properties of 1-acetylindole.

PubMed

Shukla, Vikas K; Al-Abdullah, Ebtehal S; El-Emam, Ali A; Sachan, Alok K; Pathak, Shilendra K; Kumar, Amarendra; Prasad, Onkar; Bishnoi, Abha; Sinha, Leena

2014-12-10

Quantum chemical calculations of ground state energy, geometrical structure and vibrational wavenumbers of 1-acetylindole were carried out using density functional (DFT/B3LYP) method with 6-311++G(d,p) basis set. The FT-IR and FT-Raman spectra were recorded in the condensed state. The fundamental vibrational wavenumbers were calculated and a good correlation between experimental and scaled calculated wavenumbers has been accomplished. Electric dipole moment, polarizability and first static hyperpolarizability values of 1-acetylindole have been calculated at the same level of theory and basis set. The results show that the 1-acetylindole molecule possesses nonlinear optical (NLO) behavior with non-zero values. Stability of the molecule arising from hyper-conjugative interactions and charge delocalization has been analyzed using natural bond orbital (NBO) analysis. UV-Visible spectrum of the molecule was recorded in the region 200-500nm and the electronic properties like HOMO and LUMO energies and composition were obtained using TD-DFT method. The calculated energies and oscillator strengths are in good correspondence with the experimental data. The thermodynamic properties of the compound under investigation were calculated at different temperatures. Copyright © 2014 Elsevier B.V. All rights reserved.

Experimental (FT-IR, NMR and UV) and theoretical (M06-2X and DFT) investigation, and frequency estimation analyses on (E)-3-(4-bromo-5-methylthiophen-2-yl)acrylonitrile

NASA Astrophysics Data System (ADS)

Sert, Yusuf; Balakit, Asim A.; Öztürk, Nuri; Ucun, Fatih; El-Hiti, Gamal A.

2014-10-01

The spectroscopic properties of (E)-3-(4-bromo-5-methylthiophen-2-yl)acrylonitrile have been investigated by FT-IR, UV, 1H and 13C NMR techniques. The theoretical vibrational frequencies and optimized geometric parameters (bond lengths and angles) have been calculated using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr) and DFT/M06-2X (the highly parameterized, empirical exchange correlation function) quantum chemical methods with 6-311++G(d,p) basis set by Gaussian 03 software, for the first time. The assignments of the vibrational frequencies have been carried out by potential energy distribution (PED) analysis by using VEDA 4 software. The theoretical optimized geometric parameters and vibrational frequencies were in good agreement with the corresponding experimental data, and with the results in the literature. 1H and 13C NMR chemical shifts were calculated by using the gauge-invariant atomic orbital (GIAO) method. The electronic properties, such as excitation energies, oscillator strength wavelengths were performed by B3LYP methods. In addition, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energies and the other related molecular energy values have been calculated and depicted.

Probing the behavior of bovine serum albumin upon binding to atenolol: insights from spectroscopic and molecular docking approaches.

PubMed

Jiang, Tuo-Ying; Zhou, Kai-Li; Lou, Yan-Yue; Pan, Dong-Qi; Shi, Jie-Hua

2018-04-01

Molecular interaction of atenolol, a selective β 1 receptor antagonist with the major carrier protein, bovine serum albumin (BSA), was investigated under imitated physiological conditions (pH 7.4) by means of fluorescence spectroscopy, UV absorption spectroscopy, Fourier transform infrared spectroscopy (FT-IR), and molecular modeling studies. The steady-state fluorescence spectra manifested that static type, due to formation of the atenolol-BSA complex, was the dominant mechanism for fluorescence quenching. The characteristic information about the binding interaction of atenolol with BSA in terms of binding constant (K b ) were determined by the UV-vis absorption titration, and were found to be in the order of 10 3  M -1 at different temperatures, indicating the existence of a weak binding in this system. Thermodynamic analysis revealed that the binding process was primarily mediated by van der Waals force and hydrogen bonds due to the negative sign for enthalpy change (ΔH 0 ), entropy change (ΔS 0 ). The molecular docking results elucidated that atenolol preferred binding on the site II of BSA according to the findings observed in competitive binding experiments. Moreover, via alterations in synchronous fluorescence, three-dimensional fluorescence and FT-IR spectral properties, it was concluded that atenolol could arouse slight configurational and micro-environmental changes of BSA.

Experimental and theoretical study of p-nitroacetanilide.

PubMed

Gnanasambandan, T; Gunasekaran, S; Seshadri, S

2014-01-03

The spectroscopic properties of the p-nitroacetanilide (PNA) were examined by FT-IR, FT-Raman and UV-Vis techniques. FT-IR and FT-Raman spectra in solid state were observed in the region 4000-400 cm(-1) and 3500-100 cm(-1), respectively. The UV-Vis absorption spectrum of the compound that dissolved in ethanol was recorded in the range of 200-400 nm. The structural and spectroscopic data of the molecule in the ground state were calculated by using density functional theory (DFT) employing B3LYP methods with the 6-31G(d,p) and 6-311+G(d,p) basis sets. The geometry of the molecule was fully optimized, vibrational spectra were calculated and fundamental vibrations were assigned on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method. Thermodynamic properties like entropy, heat capacity and enthalpy have been calculated for the molecule. HOMO-LUMO energy gap has been calculated. The intramolecular contacts have been interpreted using natural bond orbital (NBO) and natural localized molecular orbital (NLMO) analysis. Important non-linear optical (NLO) properties such as electric dipole moment and first hyperpolarizability have been computed using B3LYP quantum chemical calculation. Copyright © 2013 Elsevier B.V. All rights reserved.

Nonlinear integral equations for the sausage model

NASA Astrophysics Data System (ADS)

Ahn, Changrim; Balog, Janos; Ravanini, Francesco

2017-08-01

The sausage model, first proposed by Fateev, Onofri, and Zamolodchikov, is a deformation of the O(3) sigma model preserving integrability. The target space is deformed from the sphere to ‘sausage’ shape by a deformation parameter ν. This model is defined by a factorizable S-matrix which is obtained by deforming that of the O(3) sigma model by a parameter λ. Clues for the deformed sigma model are provided by various UV and IR information through the thermodynamic Bethe ansatz (TBA) analysis based on the S-matrix. Application of TBA to the sausage model is, however, limited to the case of 1/λ integer where the coupled integral equations can be truncated to a finite number. In this paper, we propose a finite set of nonlinear integral equations (NLIEs), which are applicable to generic value of λ. Our derivation is based on T-Q relations extracted from the truncated TBA equations. For a consistency check, we compute next-leading order corrections of the vacuum energy and extract the S-matrix information in the IR limit. We also solved the NLIE both analytically and numerically in the UV limit to get the effective central charge and compared with that of the zero-mode dynamics to obtain exact relation between ν and λ. Dedicated to the memory of Petr Petrovich Kulish.

Chamomile flower extract-directed CuO nanoparticle formation for its antioxidant and DNA cleavage properties.

PubMed

Duman, Fatih; Ocsoy, Ismail; Kup, Fatma Ozturk

2016-03-01

In this study, we report the synthesis of copper oxide nanoparticles (CuO NPs) using a medicinal plant (Matricaria chamomilla) flower extract as both reducing and capping agent and investigate their antioxidant activity and interaction with plasmid DNA (pBR322).The CuO NPs were characterized using Uv-Vis spectroscopy, FT-IR (Fourier transform infrared spectroscopy), DLS (dynamic light scattering), XRD (X-ray diffraction), EDX (energy-dispersive X-ray) spectroscopy and SEM (scanning electron microscopy). The CuO NPs exhibited nearly mono-distributed and spherical shapes with diameters of 140 nm size. UV-Vis absorption spectrum of CuO NPs gave a broad peak around 285 and 320 nm. The existence of functional groups on the surface of CuO NPs was characterized with FT-IR analysis. XRD pattern showed that the NPs are in the form of a face-centered cubic crystal. Zeta potential value was measured as -20 mV due to the presence of negatively charged functional groups in plant extract. Additionally, we demonstrated concentration-dependent antioxidant activity of CuO NPs and their interaction with plasmid DNA. We assumed that the CuO NPs both cleave and break DNA double helix structure. Copyright © 2015 Elsevier B.V. All rights reserved.

Physicochemical and functional properties of gelatin extracted from Yak skin.

PubMed

Xu, Mengqi; Wei, Lixin; Xiao, Yuancan; Bi, Hongtao; Yang, Hongxia; Du, Yuzhi

2017-02-01

Different molecular weight distribution (MWD) gelatin was extracted from Yak skin after enzymatic pretreatments and their physicochemical and functional properties (SDS-PAGE, UV-vis absorption spectra, DSC, FT-IR, Amino acid analysis, AFM, emulsibility and foamability) were analyzed. The gelatin was extracted by pepsin and got different MWD of Yak skin gelatin by controlling the enzymolysis time. The SDS-PAGE showed the MWD of the Yak skin gelatin. The UV-vis absorption turned out that the broad MWD of Yak skin gelatin had a higher maximum absorption peaks. The FT-IR and AFM indicated that the gelatin structures and microstructures changed with the change of the MWD. The broad MWD of the Yak skin gelatin had a higher denaturation temperature (T D ), and it was higher than most of the other mammals and marine biological gelatin. The broad MWD gelatin also had higher imino acids (proline and hydroxyproline) contents and lower foamability and emulsibility compared to the narrow MWD gelatin. These findings, obtained for the first time for Yak skin gelatin, showed that it has great potential for application as an alternative to commercial gelatin due to its good thermotolerance, particularly in the applications of the biological materials, stabilizer of thermo-tolerant and so on. Copyright © 2016 Elsevier B.V. All rights reserved.

DFT simulation, quantum chemical electronic structure, spectroscopic and structure-activity investigations of 4-acetylpyridine

NASA Astrophysics Data System (ADS)

Atilgan, A.; Yurdakul, Ş.; Erdogdu, Y.; Güllüoğlu, M. T.

2018-06-01

The spectroscopic (UV-Vis and infrared), structural and some electronic property observations of the 4-acetylpyridine (4-AP) were reported, which are investigated by using some spectral methods and DFT calculations. FT-IR spectra were obtained for 4-AP at room temperature in the region 4000 cm-1- 400 cm-1. In the DFT calculations, the B3LYP functional with 6-311G++G(d,p) basis set was applied to carry out the quantum mechanical calculations. The Fourier Transform Infrared (FT-IR) and FT-Raman spectra were interpreted by using of normal coordinate analysis based on scaled quantum mechanical force field. The present work expands our understanding of the both the vibrational and structural properties as well as some electronic properties of the 4-AP by means of the theoretical and experimental methods.

Thermally and vibrationally induced conformational isomerizations, infrared spectra, and photochemistry of gallic acid in low-temperature matrices

NASA Astrophysics Data System (ADS)

Justino, Licínia L. G.; Reva, Igor; Fausto, Rui

2016-07-01

Near-infrared (near-IR) narrowband selective vibrational excitation and annealing of gallic acid (3,4,5-trihydroxybenzoic acid) isolated in cryogenic matrices were used to induce interconversions between its most stable conformers. The isomerizations were probed by infrared spectroscopy. An extensive set of quantum chemical calculations, carried out at the DFT(B3LYP)/6-311++G(d,p) level of approximation, was used to undertake a detailed analysis of the ground state potential energy surface of the molecule. This investigation of the molecule conformational space allowed extracting mechanistic insights into the observed annealing- or near-IR-induced isomerization processes. The infrared spectra of the two most stable conformers of gallic acid in N2, Xe, and Ar matrices were fully assigned. Finally, the UV-induced photochemistry of the matrix isolated compound was investigated.

Infrared spectroscopic ellipsometry of micrometer-sized SiO2 line gratings

NASA Astrophysics Data System (ADS)

Walder, Cordula; Zellmeier, Matthias; Rappich, Jörg; Ketelsen, Helge; Hinrichs, Karsten

2017-09-01

For the design and process control of periodic nano-structured surfaces spectroscopic ellipsometry is already established in the UV-VIS spectral regime. The objective of this work is to show the feasibility of spectroscopic ellipsometry in the infrared, exemplarily, on micrometer-sized SiO2 line gratings grown on silicon wafers. The grating period ranges from 10 to about 34 μm. The IR-ellipsometric spectra of the gratings exhibit complex changes with structure variations. Especially in the spectral range of the oxide stretching modes, the presence of a Rayleigh singularity can lead to pronounced changes of the spectrum with the sample geometry. The IR-ellipsometric spectra of the gratings are well reproducible by calculations with the RCWA method (Rigorous Coupled Wave Analysis). Therefore, infrared spectroscopic ellipsometry allows the quantitative characterization and process control of micrometer-sized structures.

DNA/RNA binding and anticancer/antimicrobial activities of polymer-copper(II) complexes

NASA Astrophysics Data System (ADS)

Lakshmipraba, Jagadeesan; Arunachalam, Sankaralingam; Riyasdeen, Anvarbatcha; Dhivya, Rajakumar; Vignesh, Sivanandham; Akbarsha, Mohammad Abdulkader; James, Rathinam Arthur

2013-05-01

Water soluble polymer-copper(II) complexes with various degrees of coordination in the polymer chain were synthesized and characterized by elemental analysis, IR, UV-visible and EPR spectra. The DNA/RNA binding behavior of these polymer-copper(II) complexes was examined by UV-visible absorption, emission and circular dichroism spectroscopic methods, and cyclic voltammetry techniques. The binding of the polymer-copper(II) complexes with DNA/RNA was mainly through intercalation but some amount of electrostatic interaction was also observed. This binding capacity increased with the degree of coordination of the complexes. The polymer-copper(II) complex having the highest degree of coordination was subjected to analysis of cytotoxic and antimicrobial properties. The cytotoxicity study indicated that the polymer-copper(II) complexes affected the viability of MCF-7 mammary carcinoma cells, and the cells responded to the treatment with mostly through apoptosis although a few cells succumbed to necrosis. The antimicrobial screening showed activity against some human pathogens.

A novel orange-red emitting NaCaVO{sub 4}:Sm{sup 3+} phosphor for solid state lighting

DOE Office of Scientific and Technical Information (OSTI.GOV)

Biswas, Pankaj, E-mail: pankaj79biswas@gmail.com; Kumar, Vinay, E-mail: vinaykdhiman@yahoo.com; Ntwaeaborwa, O. M.

2016-05-06

The samarium doped NaCaVO{sub 4} phosphor was synthesized by the combustion method. The X-ray powder diffraction (XRD) analysis confirmed that the phosphor powder crystallized as orthorhombic structure belonging to space group Cmcm. From Williamson-Hall analysis the grain size and microstrain in the powder was estimated. The Fourier- transform infrared (FT-IR) studies further validated the formation of vanadate phase of the phosphor. Photoluminescence (PL) study revealed that the phosphor could be efficiently excited by UV-VIS from 200 nm to 500 nm. The 565 nm, 602 nm, 648 nm and 713 nm emissions were ascribed to {sup 4}G{sub 5/2} to {sup 6}H{submore » J} (J = 5/2, 7/2, 9/2 and 11/2) transitions of the Sm{sup 3+} ion. The present material may be explored as a novel phosphor to be excited by UV light emitting diodes (LEDs) chips for solid-state lighting and display applications.« less

Rapid green synthesis of silver nanoparticles by aqueous extract of seeds of Nyctanthes arbor-tristis

NASA Astrophysics Data System (ADS)

Basu, Shibani; Maji, Priyankar; Ganguly, Jhuma

2016-01-01

The present study explores that the aqueous extract of the seeds of Nyctanthes arbor-tristis (aka night jasmine) is very efficient for the synthesis of stable AgNPs from aqueous solution of AgNO3. The extract acts as both reducing (from Ag+ to Ag0) and capping agent in the aqueous phase. The constituents in extract are mainly biomolecules like carbohydrates and phenolic compounds, which are responsible for the preparation of stable AgNPs within 20 min of reaction time at 25 °C using without any severe conditions. The synthesized silver nanoparticles were characterized with UV-Visible spectroscopy, FT-IR, XRD and SEM. UV-Vis spectroscopy analysis showed peak at 420 nm, which corresponds to the surface plasmon resonance of AgNPs. XRD results showed peaks at (111), (200), (220), which confirmed the presence of AgNPs with face-centered cubic structure. The uniform spherical nature of the AgNPs and size (between 50 and 80 nm) were further confirmed by SEM analysis.

Experimental and DFT studies of (E)-2-[2-(2,6-dichlorophenyl)ethenyl]-8-hydroxyquinoline: electronic and vibrational properties.

PubMed

Sun, Wenqi; Yuan, Guozan; Liu, Jingxin; Ma, Li; Liu, Chengbu

2013-04-01

The title molecule (E)-2-[2-(2,6-dichlorophenyl)ethenyl]-8-hydroxyquinoline (DPEQ) was synthesized and characterized by FT-IR, UV-vis, NMR spectroscopy. The molecular geometry, vibrational frequencies and gauge independent atomic orbital (GIAO) 1H and 13C NMR chemical shift values of the compound in the ground state have been calculated by using the density functional theory (DFT) method. All the assignments of the theoretical frequencies were performed by potential energy distributions using VEDA 4 program. The calculated results indicate that the theoretical vibrational frequencies, 1H and 13C NMR chemical shift values show good agreement with experimental data. The electronic properties like UV-vis spectral analysis and HOMO-LUMO analysis of DPEQ have been reported and compared with experimental data. Information about the size, shape, charge density distribution and site of chemical reactivity of the molecule has been obtained by mapping electron density isosurface with molecular electrostatic potential (MEP). Copyright © 2013 Elsevier B.V. All rights reserved.

Experimental and DFT studies of (E)-2-[2-(2,6-dichlorophenyl)ethenyl]-8-hydroxyquinoline: Electronic and vibrational properties

NASA Astrophysics Data System (ADS)

Sun, Wenqi; Yuan, Guozan; Liu, Jingxin; Ma, Li; Liu, Chengbu

2013-04-01

The title molecule (E)-2-[2-(2,6-dichlorophenyl)ethenyl]-8-hydroxyquinoline (DPEQ) was synthesized and characterized by FT-IR, UV-vis, NMR spectroscopy. The molecular geometry, vibrational frequencies and gauge independent atomic orbital (GIAO) 1H and 13C NMR chemical shift values of the compound in the ground state have been calculated by using the density functional theory (DFT) method. All the assignments of the theoretical frequencies were performed by potential energy distributions using VEDA 4 program. The calculated results indicate that the theoretical vibrational frequencies, 1H and 13C NMR chemical shift values show good agreement with experimental data. The electronic properties like UV-vis spectral analysis and HOMO-LUMO analysis of DPEQ have been reported and compared with experimental data. Information about the size, shape, charge density distribution and site of chemical reactivity of the molecule has been obtained by mapping electron density isosurface with molecular electrostatic potential (MEP).

Efficient tetracycline adsorption and photocatalytic degradation of rhodamine B by uranyl coordination polymer

NASA Astrophysics Data System (ADS)

Ren, Ya-Nan; Xu, Wei; Zhou, Lin-Xia; Zheng, Yue-Qing

2017-07-01

Two mixed uranyl-cadmium malonate coordination polymers [(UO2)2Cd(H-bipy)2(mal)4(H2O)2]·4H2O 1 and [(UO2)Cd(bipy)(mal)2]·H2O 2 (H2mal = malonic acid, bipy =4,4‧-bipyridine) have been synthesized in room temperature. Compound 1 represents a one-dimensional (1D) chain assembly of Cd(II) ions, uranyl centers and malonate ligands. Compound 2 exhibits a two-dimensional (2D) 2D +2D → 3D polycatenated framework based on inclined interlocked 2D 44 sql grids. The two compounds have been characterized by elemental analysis, IR and UV-vis spectroscopy, thermal analysis, powder X-ray diffraction and photoluminescence spectroscopy. And the ferroelectric property of 2 also has been studied. Moreover, compound 2 exhibits good photocatalytic activity for dye degradation under UV light and is excellent adsorbent for removing tetracycline antibiotics in the aqueous solution.

De novo design of chiral organotin cancer drug candidates: validation of enantiopreferential binding to molecular target DNA and 5'-GMP by UV-visible, fluorescence, (1)H and (31)P NMR.

PubMed

Arjmand, Farukh; Sharma, Girish Chandra; Sayeed, Fatima; Muddassir, Mohd; Tabassum, Sartaj

2011-12-02

N,N-bis[(R-/S-)-1-benzyl-2-ethoxyethane] tin (IV) complexes were synthesized by applying de novo design strategy by the condensation reaction of (R-/S-)2-amino-2-phenylethanol and dibromoethane in presence of dimethyltin dichloride and thoroughly characterized by elemental analysis, conductivity measurements, IR, ESI-MS, (1)H, (13)C and (119)Sn, multinuclear NMR spectroscopy and XRD study. Enantioselective and specific binding profile of R-enantiomer 1 in comparison to S-enantiomer 2 with ultimate molecular target CT-DNA was validated by UV-visible, fluorescence, circular dichroism, (1)H and (31)P NMR techniques. This was further corroborated well by interaction of 1 and 2 with 5'-GMP. Copyright © 2011 Elsevier B.V. All rights reserved.

A novel mixed-metal borate with large [B12O18(OH)6]6- motif: Synthesis, structure and property

NASA Astrophysics Data System (ADS)

Wei, Li; Pan, Jie; Xue, Zhen-Zhen; Wang, Guo-Ming; Wang, Ying-Xia

2018-01-01

A new mixed-metal polyborate, Na5Li[B12O18(OH)6]·2H2O (1), has been synthesized using solvothermal method and characterized by IR spectroscopy, thermogravimetric analysis, UV-Vis spectroscopy, powder and single-crystal X-ray diffraction, respectively. It crystallizes in the trigonal space group R-3c (No. 167) with unit cell parameters of a = b = 9.6767(6) Å, c = 36.358(5) Å, and Z = 6. Its structure features unprecedented 3D framework constructed from novel honeycomb-shaped inorganic Na-O sheets with unique 12-MR sodium rings and supramolecular polyborate 2D layers of lithium-centered [B12O18(OH)6]6-. UV-Vis spectral characterization indicates that compound 1 is a wide-band-gap semiconductor.

Materials That Enhance Efficiency and Radiation Resistance of Solar Cells

NASA Technical Reports Server (NTRS)

Sun, Xiadong; Wang, Haorong

2012-01-01

A thin layer (approximately 10 microns) of a novel "transparent" fluorescent material is applied to existing solar cells or modules to effectively block and convert UV light, or other lower solar response waveband of solar radiation, to visible or IR light that can be more efficiently used by solar cells for additional photocurrent. Meanwhile, the layer of fluorescent coating material remains fully "transparent" to the visible and IR waveband of solar radiation, resulting in a net gain of solar cell efficiency. This innovation alters the effective solar spectral power distribution to which an existing cell gets exposed, and matches the maximum photovoltaic (PV) response of existing cells. By shifting a low PV response waveband (e.g., UV) of solar radiation to a high PV response waveband (e.g. Vis-Near IR) with novel fluorescent materials that are transparent to other solar-cell sensitive wavebands, electrical output from solar cells will be enhanced. This approach enhances the efficiency of solar cells by converting UV and high-energy particles in space that would otherwise be wasted to visible/IR light. This innovation is a generic technique that can be readily implemented to significantly increase efficiencies of both space and terrestrial solar cells, without incurring much cost, thus bringing a broad base of economical, social, and environmental benefits. The key to this approach is that the "fluorescent" material must be very efficient, and cannot block or attenuate the "desirable" and unconverted" waveband of solar radiation (e.g. Vis-NIR) from reaching the cells. Some nano-phosphors and novel organometallic complex materials have been identified that enhance the energy efficiency on some state-of-the-art commercial silicon and thin-film-based solar cells by over 6%.

Radiative transfer and radiative driving of outflows in active galactic nuclei and starbursts

NASA Astrophysics Data System (ADS)

Novak, G. S.; Ostriker, J. P.; Ciotti, L.

2012-12-01

To facilitate the study of black hole fuelling, star formation and feedback in galaxies, we outline a method for treating the radial forces on interstellar gas due to absorption of photons by dust grains. The method gives the correct behaviour in all of the relevant limits [dominated by the central point source; dominated by the distributed isotropic source; optically thin; optically thick to ultraviolet (UV)/optical; optically thick to infrared (IR)] and reasonably interpolates between the limits when necessary. The method is explicitly energy conserving so that UV/optical photons that are absorbed are not lost, but are rather redistributed to the IR where they may scatter out of the galaxy. We implement the radiative transfer algorithm in a two-dimensional hydrodynamical code designed to study feedback processes in the context of early-type galaxies. We find that the dynamics and final state of simulations are measurably but only moderately affected by radiative forces on dust, even when assumptions about the dust-to-gas ratio are varied from zero to a value appropriate for the Milky Way. In simulations with high gas densities designed to mimic ultraluminous IR galaxies with a star formation rate of several hundred solar masses per year, dust makes a more substantial contribution to the dynamics and outcome of the simulation. We find that, despite the large opacity of dust to UV radiation, the momentum input to the flow from radiation very rarely exceeds L/c due to two factors: the low opacity of dust to the re-radiated IR and the tendency for dust to be destroyed by sputtering in hot gas environments. We also develop a simplification of our radiative transfer algorithm that respects the essential physics but is much easier to implement and requires a fraction of the computational cost.

High-resolution Near-infrared Observations of a Small Cluster Associated with a Bright-rimmed Cloud in W5

NASA Astrophysics Data System (ADS)

Imai, Rieko; Sugitani, Koji; Miao, Jingqi; Fukuda, Naoya; Watanabe, Makoto; Kusune, Takayoshi; Pickles, Andrew J.

2017-08-01

We carried out near-infrared (IR) observations to examine star formation toward the bright-rimmed cloud SFO 12, of which the main exciting star is O7V star in W5-W. We found a small young stellar object (YSO) cluster of six members embedded in the head of SFO 12 facing its exciting star, aligned along the UV radiation incident direction from the exciting star. We carried out high-resolution near-IR observations with the Subaru adaptive optics (AO) system and revealed that three of the cluster members appear to have circumstellar envelopes, one of which shows an arm-like structure in its envelope. Our near-IR and {L}\\prime -band photometry and Spitzer IRAC data suggest that formation of two members at the tip side occurred in advance of other members toward the central part, under our adopted assumptions. Our near-IR data and previous studies imply that more YSOs are distributed in the region just outside the cloud head on the side of the main exciting star, but there is little sign of star formation toward the opposite side. We infer that star formation has been sequentially occurring from the exciting star side to the central part. We examined archival data of far-infrared and CO (J=3-2) which reveals that, unlike in the optical image, SFO 12 has a head-tail structure that is along the UV incident direction. This suggests that SFO 12 is affected by strong UV from the main exciting star. We discuss the formation of this head-tail structure and star formation there by comparing with a radiation-driven implosion (RDI) model.

Ultraviolet- and infrared-induced 11 beta-hydroxysteroid dehydrogenase type 1 activating skin photoaging is inhibited by red ginseng extract containing high concentration of ginsenoside Rg3(S).

PubMed

Nam, Jin-Ju; Min, Ji-Eun; Son, Min-Ho; Oh, Jin-Hwan; Kang, Seunghyun

2017-11-01

Sun irradiation is one of major extrinsic stressors responsible for premature skin aging through activation and expression of 11 beta-hydroxysteroid dehydrogenase type 1 (11β-HSD1), which converts inactive cortisone to active cortisol. The aim of this study was to evaluate the inhibitory effects of red ginseng extract containing high concentrations of ginsenoside Rg3 (S) (GERg3) on 11β-HSD1-induced skin photoaging. To evaluate the inhibitory effects of GERg3 on ultraviolet- (UV) or infrared (IR)-induced skin photoaging, human dermal fibroblasts or a normal human 3D skin model was exposed to UV or an IR. RT-PCR, ELISA, Western blot, and H&E staining were used for evaluations. GERg3 was isolated from crude red ginseng. GERg3 inhibited the increased expressions of 11β-HSD1, interleukin (IL)-6, and matrix metalloproteinase-1 (MMP-1) in UVB- or IR-exposed Hs68 cells. Additionally, the increased cortisol, IL-6, and MMP-1 expressions were effectively reduced by GERg3 in UVA-exposed 3D skin models. The photoinduced decrease in type 1 procollagen also recovered as a result of GERg3 treatment in Hs68 cells and the 3D skin model. In addition, the UVA-exposed dermal thickness was decreased in comparison with the UVA-protected 3D skin model, recovered with GERg3 treatment. GERg3 had antiphotoaging effects in UV- or IR-exposed human dermal fibroblasts and normal human 3D skin model. © 2017 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

Assessing the Impact of Backbone Length and Capping Agent on the Conformational Preferences of a Model Peptide: Conformation Specific IR and UV Spectroscopy of 2-AMINOISOBUTYRIC Acid

NASA Astrophysics Data System (ADS)

Gord, Joseph R.; Hewett, Daniel M.; Kubasik, Matthew A.; Zwier, Timothy S.

2015-06-01

2-Aminoisobutyric acid (Aib) is an achiral, α-amino acid having two equivalent methyl groups attached to C_α. Extended Aib oligomers are known to have a strong preference for the adoption of a 310-helical structure in the condensed phase. Here, we have taken a simplifying step and focused on the intrinsic folding propensities of Aib by looking at a series of capped Aib oligomers in the gas phase, free from the influence of solvent molecules and cooled in a supersonic expansion. Resonant two-photon ionization and IR-UV holeburning have been used to record single-conformation UV spectra using the Z-cap as the UV chromophore. Resonant ion-dip infrared (RIDIR) spectroscopy provides single-conformation IR spectra in the OH stretch and NH stretch regions. Data have been collected on a set of Z-(Aib)n-X oligomers with n = 1, 2, 4, 6 and X = -OH and -OMethyl. The impacts of these capping groups and differences in backbone length have been found to dramatically influence the conformational space accessed by the molecules studied here. Oligomers of n=4 have sufficient backbone length for a full turn of the 310-helix to be formed. Early interpretation of the data collected shows clear spectroscopic markers signaling the onset of 310-helix formation as well as evidence of structures incorporating C7 and C14 hydrogen bonded rings. Toniolo, C.; Bonora, G. M.; Barone, V.; Bavoso, A.; Benedetti, E.; Di Blasio, B.; Grimaldi, P.; Lelj, F.; Pavone, V.; Pedone, C., Conformation of Pleionomers of α-Aminoisobutyric Acid. Macromolecules 1985, 18, 895-902.

Molecular structure, vibrational analysis (IR and Raman) and quantum chemical investigations of 1-aminoisoquinoline

NASA Astrophysics Data System (ADS)

Sivaprakash, S.; Prakash, S.; Mohan, S.; Jose, Sujin P.

2017-12-01

Quantum chemical calculations of energy and geometrical parameters of 1-aminoisoquinoline [1-AIQ] were carried out by using DFT/B3LYP method using 6-311G (d,p), 6-311G++(d,p) and cc-pVTZ basis sets. The vibrational wavenumbers were computed for the energetically most stable, optimized geometry. The vibrational assignments were performed on the basis of potential energy distribution (PED) using VEDA program. The NBO analysis was done to investigate the intra molecular charge transfer of the molecule. The frontier molecular orbital (FMO) analysis was carried out and the chemical reactivity descriptors of the molecule were studied. The Mulliken charge analysis, molecular electrostatic potential (MEP), HOMO-LUMO energy gap and the related properties were also investigated at B3LYP level. The absorption spectrum of the molecule was studied from UV-Visible analysis by using time-dependent density functional theory (TD-DFT). Fourier Transform Infrared spectrum (FT-IR) and Raman spectrum of 1-AIQ compound were analyzed and recorded in the range 4000-400 cm-1 and 3500-100 cm-1 respectively. The experimentally determined wavenumbers were compared with those calculated theoretically and they complement each other.

Improved Fiber Optics Final Report CRADA No. TSB-957-94

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fox, Glenn; Wilford, Sandy

The existing chemistry of Lumenyte® (an illumination fiber optic developed by LIC) was such that the component monomers inherently polymerized to a very hard mass if exposed to environmental IR, UV, or a combination of these frequencies. Lumenyte optic also would cure to a hard mass by exposure to the UV & IR generated by the illuminating lamps-although this could occur at a much slower rate, and the hardening could occur even when the adverse frequencies were filtered. The resultant product did not have the flexibility for the required applications. LIC's objective was to include other monomeric components in themore » formulation to impart permanent flexibility. LIC sought the expertise and the use of the facilities in the Polymeric Materials Section at LLNL to achieve this objective.« less

Polyethyleneglycol/silver functionalized reduced graphene oxide aerogel for environmental application

NASA Astrophysics Data System (ADS)

Kumari, G. Vanitha; Asha, S.; Ananth, A. Nimrodh; Rajan, M. A. Jothi; Mathavan, T.

2018-04-01

Polyethylene glycol (PEG)/Silver (Ag) functionalized reduced graphene oxide aerogel (RGOA) was synthesized. PEG/Ag decorated reduced graphene oxide aerogel was characterized using XRD, Raman spectroscopy, Fourier transform infrared spectroscopy (FT-IR). The surface morphology of PEG/Ag/RGOA was analyzed using scanning electron microscope. The non-covalent interaction between reduced graphene oxide layers and the interaction between PEG and Ag on RGOA were studied by FT-IR spectra. It was observed that the interaction between Ag and PEG could enhance the properties of RGOA. Methyl Orange (MO) dye degradation was observed from UV-Vis Spectra. The process was studied by monitoring the simultaneous decrease in the height of UV-Vis absorption peak of dye solution. The results show that PEG/RGOA and PEG/Ag/RGOA are an efficient catalyst for dye degradation.

Colloidal silicon quantum dots: synthesis and luminescence tuning from the near-UV to the near-IR range

PubMed Central

Ghosh, Batu; Shirahata, Naoto

2014-01-01

This review describes a series of representative synthesis processes, which have been developed in the last two decades to prepare silicon quantum dots (QDs). The methods include both top-down and bottom-up approaches, and their methodological advantages and disadvantages are presented. Considerable efforts in surface functionalization of QDs have categorized it into (i) a two-step process and (ii) in situ surface derivatization. Photophysical properties of QDs are summarized to highlight the continuous tuning of photoluminescence color from the near-UV through visible to the near-IR range. The emission features strongly depend on the silicon nanostructures including QD surface configurations. Possible mechanisms of photoluminescence have been summarized to ascertain the future challenges toward industrial use of silicon-based light emitters. PMID:27877634

Vibrational spectroscopic study, structural analysis, photophysical properties and theoretical calculations of cis-(±)-2,4,5-tris(pyridin-2-yl)imidazoline

NASA Astrophysics Data System (ADS)

Baldenebro-López, Jesús; Báez-Castro, Alberto; Glossman-Mitnik, Daniel; Höpfl, Herbert; Cruz-Enríquez, Adriana; Miranda-Soto, Valentín; Parra-Hake, Miguel; Campos-Gaxiola, José J.

2017-02-01

cis-(±)-2,4,5-tris(pyridin-2-yl)imidazoline has been fully characterized by FT-IR, FT-Raman, UV-Vis and fluorescence spectroscopy, one- and two-dimensional NMR spectroscopy (1H, 1H-1H gCOSY, 1H-1H gNOESY,13C{1H} ATP, 1H-13C and 1H-15N gHSQC and 1H-13C gHMBC), high-resolution mass spectrometry (HR-FAB+), TG-DSC analysis and low-temperature single-crystal X-ray diffraction analysis. Additionally, the molecular geometry and the vibrational infrared and Raman frequencies were calculated by density functional theory using the M06/6-31G(d) level of theory, showing good agreement with the experimental results. The title compound showed interesting photophysical properties, which were studied experimentally in solution and in the solid state by UV-Vis and fluorescence spectroscopy and compared to the theoretically obtained parameters using TD-DFT calculations. Natural and Mulliken atomic charges and the molecular electrostatic potential (MEP) have been mapped.

IR Variability of Eta Carinae: The 2009 Event

NASA Astrophysics Data System (ADS)

Smith, Nathan

2008-08-01

Every 5.5 years, η Carinae experiences a dramatic ``spectroscopic event'' when high-excitation lines in its UV, optical, and IR spectrum disappear, and its hard X-ray and radio continuum flux crash. This periodicity has been attributed to an eccentric binary system with a shell ejection occurring at periastron, and the next periastron event will occur in January 2009. The last event in June/July 2003 was poorly observed because the star was very low in the sky, but this next event is perfectly suited for an intense ground-based monitoring campaign. Mid-IR images and spectra with T-ReCS provide a direct measure of changes in the current bolometric luminosity and a direct measure of the mass in dust formation episodes that may occur at periastron in the colliding wind shock. Near-IR emission lines trace related changes in the post-event wind and ionization changes in the circumstellar environment needed to test specific models for the cause of η Car's variability as it recovers from its recent ``event''. Because the nebular geometry is known very well from previous observations in this program, monitoring the changes in nebular ionization will yield a 3-D map of the changing asymmetric UV radiation field geometry in the binary system, and the first estimate of the orientation of its orbit.

Ultraviolet /UV/ sensitive phosphors for silicon imaging detectors

NASA Technical Reports Server (NTRS)

Viehmann, W.; Cowens, M. W.; Butner, C. L.

1981-01-01

The fluorescence properties of UV sensitive organic phosphors and the radiometric properties of phosphor coated silicon detectors in the VUV, UV, and visible wavelengths are described. With evaporated films of coronene and liumogen, effective quantum efficiencies of up to 20% have been achieved on silicon photodiodes in the vacuum UV. With thin films of methylmethacrylate (acrylic), which are doped with organic laser dyes and deposited from solution, detector quantum efficiencies of the order of 15% for wavelengths of 120-165 nm and of 40% for wavelengths above 190 nm have been obtained. The phosphor coatings also act as antireflection coatings and thereby enhance the response of coated devices throughout the visible and near IR.

On Gauge Invariant Cosmological Perturbations in UV-modified Hořava Gravity: A Brief Introduction

NASA Astrophysics Data System (ADS)

Park, Mu-In

2018-01-01

We revisit gauge invariant cosmological perturbations in UV-modified, z = 3 Hořava gravity with one scalar matter field, which has been proposed as a renormalizable gravity theory without the ghost problem in four dimensions. We confirm that there is no extra graviton modes and general relativity is recovered in IR, which achieves the consistency of the model. From the UV-modification terms which break the detailed balance condition in UV, we obtain scale-invariant power spectrums for non-inflationary backgrounds, like the power-law expansions, without knowing the details of early expansion history of Universe. This could provide a new framework for the Big Bang cosmology.

Pestalactams A-C: novel caprolactams from the endophytic fungus Pestalotiopsis sp.

PubMed

Davis, Rohan A; Carroll, Anthony R; Andrews, Katherine T; Boyle, Glen M; Tran, Truc Linh; Healy, Peter C; Kalaitzis, John A; Shivas, Roger G

2010-04-21

Chemical investigations of a fermentation culture from the endophytic fungus Pestalotiopsis sp. yielded three novel caprolactams, pestalactams A-C (). The structures of were determined by analysis of 1D and 2D-NMR, UV, IR, and MS data. The structure of pestalactam A was confirmed following single crystal X-ray diffraction analysis. Pestalactams A-C are the first C-7 alkylated caprolactam natural products to be reported. Pestalactams A () and B () were tested against two different strains of the malaria parasite Plasmodium falciparum (3D7 and Dd2), and the mammalian cell lines, MCF-7 and NFF, and showed modest in vitro activity in all assays.

Green synthesis of silver nanoparticles using tannins

NASA Astrophysics Data System (ADS)

Raja, Pandian Bothi; Rahim, Afidah Abdul; Qureshi, Ahmad Kaleem; Awang, Khalijah

2014-09-01

Colloidal silver nanoparticles were prepared by rapid green synthesis using different tannin sources as reducing agent viz. chestnut (CN), mangrove (MG) and quebracho (QB). The aqueous silver ions when exposed to CN, MG and QB tannins were reduced which resulted in formation of silver nanoparticles. The resultant silver nanoparticles were characterized using UV-Visible, X-ray diffraction (XRD), scanning electron microscopy (SEM/EDX), and transmission electron microscopy (TEM) techniques. Furthermore, the possible mechanism of nanoparticles synthesis was also derived using FT-IR analysis. Spectroscopy analysis revealed that the synthesized nanoparticles were within 30 to 75 nm in size, while XRD results showed that nanoparticles formed were crystalline with face centered cubic geometry.

Synthesis, crystal growth, structural, thermal and optical properties of naphthalene picrate an organic NLO material.

PubMed

Chandramohan, A; Bharathikannan, R; Kandavelu, V; Chandrasekaran, J; Kandhaswamy, M A

2008-12-01

Crystalline substance of naphthalene picrate (NP) was synthesized and single crystals were grown using slow evaporation solution growth technique. The solubility of the naphthalene picrate complex was estimated using different solvents such as chloroform and benzene. The material was characterized by elemental analysis, powder X-ray diffraction (XRD), nuclear magnetic resonance (NMR) and fourier transform-infrared (FT-IR) techniques. The electronic absorption was studied through UV-vis spectrophotometer. Thermal behavior and stability of the crystal were studied using thermogravimetric (TG) and differential thermal analysis (DTA) techniques. The second harmonic generation (SHG) of the material was confirmed using Nd:YAG laser.

Casein mediated green synthesis and decoration of reduced graphene oxide

NASA Astrophysics Data System (ADS)

Maddinedi, Sireesh Babu; Mandal, Badal Kumar; Vankayala, Raviraj; Kalluru, Poliraju; Tammina, Sai Kumar; Kiran Kumar, H. A.

This research is mainly focusing on one-step biosynthesis of graphene from graphene oxide and its stabilization using naturally occurring milk protein, casein. The synthesis of casein reduced graphene oxide (CRGO) was completed within 7 h under reflux at 90 °C with the formation of few layered fine graphene nanosheets. UV-Vis, XRD, XPS analysis data revealed the reduction process of the graphene oxide. Results of FT-IR, HPLC and TEM analysis have shown that the ensuing material consists of graphene decorated with casein molecules. Aspartic acid and glutamic acid residue present in casein molecules are responsible for the reduction of graphene oxide.

Critical analysis of active methods of ozone layer recovery

NASA Astrophysics Data System (ADS)

Bekker, S. Z.; Doronin, A. P.; Kozlov, S. I.

2017-09-01

A critical analysis is given for various methods for recovery of the ozone layer of the Earth: the emission of alkane gases, the destruction of freons by laser IR radiation and with microwave discharge, exposure to laser UV radiation and electric discharge in the atmosphere, the use of solar radiation, laser infrared radiation, and gamma rays, and the creation of an artificial formation at high altitudes that shields the solar radiation dissociating ozone. The optimal methods are discussed in terms of their effectiveness, economic costs, and environmental consequences. These include the use of gamma rays sources, electric discharge in the atmosphere, and microwave breakdown.

Changes induced by UV radiation in the presence of sodium benzoate in films formulated with polyvinyl alcohol and carboxymethyl cellulose.

PubMed

Villarruel, S; Giannuzzi, L; Rivero, S; Pinotti, A

2015-11-01

This work was focused on: i) developing single and blend films based on carboxymethyl cellulose (CMC) and polyvinyl alcohol (PVOH) studying their properties, ii) analyzing the interactions between CMC and PVOH and their modifications UV-induced in the presence of sodium benzoate (SB), and iii) evaluating the antimicrobial capacity of blend films containing SB with and without UV treatment. Once the blend films with SB were exposed to UV radiation, they exhibited lower moisture content as well as a greater elongation at break and rougher surfaces compared to those without treatment. Considering oxygen barrier properties, the low values obtained would allow their application as packaging with selective oxygen permeability. Moreover, the characteristics of the amorphous phase of the matrix prevailed with a rearrangement of the structure of the polymer chain, causing a decrease of the crystallinity degree. These results were supported by X-rays and DSC analysis. FT-IR spectra reflected some degree of polymer-polymer interaction at a molecular level in the amorphous regions. The incorporation of sodium benzoate combined with UV treatment in blend films was positive from the microbial point of view because of the growth inhibition of a wide spectrum of microorganisms. From a physicochemical perspective, the UV treatment of films also changed their morphology rendering them more insoluble in water, turning the functionalized blend films into a potential material to be applied as food packaging. Copyright © 2015 Elsevier B.V. All rights reserved.

A combined experimental and computational study of 3-bromo-5-(2,5-difluorophenyl) pyridine and 3,5-bis(naphthalen-1-yl)pyridine: Insight into the synthesis, spectroscopic, single crystal XRD, electronic, nonlinear optical and biological properties

NASA Astrophysics Data System (ADS)

Ghiasuddin; Akram, Muhammad; Adeel, Muhammad; Khalid, Muhammad; Tahir, Muhammad Nawaz; Khan, Muhammad Usman; Asghar, Muhammad Adnan; Ullah, Malik Aman; Iqbal, Muhammad

2018-05-01

Carbon-carbon coupling play a vital role in the synthetic field of organic chemistry. Two novel pyridine derivatives: 3-bromo-5-(2,5-difluorophenyl)pyridine (1) and 3,5-bis(naphthalen-1-yl)pyridine (2) were synthesized via carbon-carbon coupling, characterized by XRD, spectroscopic techniques and also investigated by using density functional theory (DFT). XRD data and optimized DFT studies are found to be in good correspondence with each other. The UV-Vis analysis of compounds under study i.e. (1) and (2) was obtained by using "TD-DFT/B3LYP/6-311 + G(d,p)" level of theory to explain the vertical transitions. Calculated FT-IR and UV-Vis results are found to be in good agreement with experimental FT-IR and UV-Vis findings. Natural bond orbital (NBO) study was performed using B3LYP/6-311 + G(d,p) level to find the most stable molecular structure of the compounds. Frontier molecular orbital (FMO) analysis were performed at B3LYP/6-311 + G(d,p) level of theory, which indicates that the molecules might be bioactive. Moreover, the bioactivity of compounds (1) and (2) have been confirmed by the experimental activity in terms of zones of inhibition against bacteria and fungus. Chemical reactivity of compounds (1) and (2) was indicated by mapping molecular electrostatic potential (MEP) over the entire stabilized geometries of the compounds under study. The nonlinear optical properties were computed with B3LYP/6-311 + G(d,p) level of theory which are found greater than the value of urea due to conjugation effect. Two state model has been further employed to explain the nonlinear optical properties of compounds under investigation.

Synthesis, structural, DFT studies, docking and antibacterial activity of a xanthene based hydrazone ligand

NASA Astrophysics Data System (ADS)

Naseem, Saira; Khalid, Muhammad; Tahir, Muhammad Nawaz; Halim, Mohammad A.; Braga, Ataualpa A. C.; Naseer, Muhammad Moazzam; Shafiq, Zahid

2017-09-01

Herein, we present the synthesis of novel xanthene-based hydrazone (1). The chemical structure of 1 was resolved using spectroscopic techniques such as NMR, FT-IR, UV-VIS and X-ray crystallographic approaches. X-ray diffraction analysis shows that the compound (1) crystallizes in triclinic crystal lattice with the Pbar1 space group and diffused to form multi-layered structure due to non-covalent interactions such as intramolecular hydrogen bonding (H.B). In addition to experimental investigation, density functional theory (DFT) calculation with M06-2X/6-31G(d,p) and B3LYP/6-31G(d,p) level of theories was performed on compound (1) to obtain optimized geometry, spectroscopic and electronic properties. DFT optimized geometry shows good agreement with the experimental XRD structure. The hyper conjugative interactions and hydrogen bonding network are responsible for the stability of compound (1) as revealed by natural bond orbital (NBO) calculation. Moreover, hydrogen bonding network in the dimer is confirmed by FT-IR and thermodynamic studies showing excellent agreement with XRD and NBO findings. TD-DFT/UV-VIS analysis provides insight that maximum excitation is found in 1 which shows good agreement with experimental UV-VIS result. The global reactivity parameters are calculated using the energies of frontier molecular orbitals also disclosed that the compound is more stable might be due to hydrogen bonding network. Experimental and molecular docking studies indicated that this compound has anti-bacterial and anti-diabetic properties. The binding affinity of this compound against the multidrug efflux pump subunit AcrB OS=Escherichia coli (strain K12) and Human Pancreatic Alpha-Amylase is -9.2 and -10.00 kcal/mol which are higher than the control drugs. Pi-Pi, Pi-anaion, amide-pi and pi-alkyl bonds play key role in drug-protein complexes.

Design of UV-absorbing PVDF membrane via surface-initiated AGET ATRP

NASA Astrophysics Data System (ADS)

Dong, Li; Liu, Xiangdong; Xiong, Zhengrong; Sheng, Dekun; Zhou, Yan; Lin, Changhong; Yang, Yuming

2018-03-01

Herein, PVDF membranes with excellent UV-absorbing property were first synthesized through grafting the polymerizable low-molecular-weight organic UV-absorber 2-hydroxy-4-(3-methacryloxy-2-hydroxylpropoxy) benzophenone (BPMA) onto α-bromoester-functionalized PVDF membranes via the surface-initiated activator generated by electron transfer atom transfer radical polymerization (SI-AGET ATRP). The surface initiators were immobilized by the reaction between 2-bromoisobutyryl bromide (BIBB) and the hydroxylated PVDF membranes. PVDF-g-PBPMA membranes with different grafting densities were obtained by tuning the polymerization time and the modified membranes were characterized by 1H-NMR, FT-IR, XPS, SEM, UV-vis Spectrophotometer, TGA and DSC. The experimental results indicated that PBPMA chains were successfully introduced onto PVDF membranes. Most importantly, the PVDF-g-PBPMA membranes exhibited outstanding UV-shielding property. UV-vis transmittance spectra showed that most UV light below 360 nm could be absorbed by PVDF-g-PBPMA membranes and the whole UV light region (200-400 nm) can be blocked with the reaction time increased.

Entropy bound of local quantum field theory with generalized uncertainty principle

NASA Astrophysics Data System (ADS)

Kim, Yong-Wan; Lee, Hyung Won; Myung, Yun Soo

2009-03-01

We study the entropy bound for local quantum field theory (LQFT) with generalized uncertainty principle. The generalized uncertainty principle provides naturally a UV cutoff to the LQFT as gravity effects. Imposing the non-gravitational collapse condition as the UV-IR relation, we find that the maximal entropy of a bosonic field is limited by the entropy bound A 3 / 4 rather than A with A the boundary area.

Atomic Oxygen Effects on POSS Polyimides

DTIC Science & Technology

2011-07-25

resistance to UV damage, and excellent thermal properties.1 Despite the desirable properties of Kapton, this polyimide and all organic polymeric materials...stability, insulation properties, IR transparency, low solar absorptance, resistance to UV damage, and excellent thermal properties.1 Despite the...8 × 1021 atoms cm-2. Free standing films of MC-POSS polyimide were sewn to a Kapton blanket and exposed to a sweeping ram in LEO on MISSE-5

2005 6th Annual Science and Engineering Technology Conference

DTIC Science & Technology

2005-04-21

BioFAC VBAIDS Hybrid: PCR/Immuno Fast PCR Fast Immunoassay Mass Spec (Pyrolysis) SIBS UV -LIF IR Fluorochrome Charge Detect. BioCADS Trigger Advanced...Weights Beam forming Signal Processing mapped to GPU architecture Vector Processor STAP (STAP-BOY) GaN High Frequency Transistor (WBG-RF) UV Laser...Service anti- counterfeiting • Embedded security strips Technology Limitations and Barriers • Training and cost (training intensive) Land Borders North Land

An auroral oval at the footprint of Saturn's kilometric radio sources, colocated with the UV aurorae

NASA Astrophysics Data System (ADS)

Lamy, L.; Cecconi, B.; Prangé, R.; Zarka, P.; Nichols, J. D.; Clarke, J. T.

2009-10-01

Similarly to other magnetized planets, Saturn displays auroral emissions generated by accelerated electrons gyrating around high-latitude magnetic field lines. They mainly divide in ultraviolet (UV) and infrared (IR) aurorae, excited by electron collisions with the upper atmosphere, and Saturn's kilometric radiation (SKR), radiated from higher altitudes by electron-wave resonance. Whereas spatially resolved UV and IR images of atmospheric aurorae reveal a continuous auroral oval around each pole, the SKR source locus was only indirectly constrained by the Voyager radio experiment to a limited local time (LT) range on the morningside, leading to interpretation of the SKR modulation as a fixed flashing light. Here, we present resolved SKR maps derived from the Cassini Radio and Plasma Wave Science (RPWS) experiment using goniopolarimetric techniques. We observe radio sources all around the planet, organized along a high-latitude continuous auroral oval. Observations of the Hubble Space Telescope obtained in January 2004 and January 2007 have been compared to simultaneous and averaged Cassini-RPWS measurements, revealing that SKR and UV auroral ovals are very similar, both significantly enhanced on the dawnside. These results imply that the SKR and atmospheric aurorae are triggered by the same populations of energetic electron beams, requiring a unified model of particle acceleration and precipitation on Saturn.

Computational study of some fluoroquinolones: Structural, spectral and docking investigations

NASA Astrophysics Data System (ADS)

Sayin, Koray; Karakaş, Duran; Kariper, Sultan Erkan; Sayin, Tuba Alagöz

2018-03-01

Quantum chemical calculations are performed over norfloxacin, tosufloxacin and levofloxacin. The most stable structures for each molecule are determined by thermodynamic parameters. Then the best level for calculations is determined by benchmark analysis. M062X/6-31 + G(d) level is used in calculations. IR, UV-VIS and NMR spectrum are calculated and examined in detail. Some quantum chemical parameters are calculated and the tendency of activity is recommended. Additionally, molecular docking calculations are performed between related compounds and a protein (ID: 2J9N).

Antimicrobial Evaluation of Mangiferin Analogues

PubMed Central

Singh, S. K.; Kumar, Y.; Kumar, S. Sadish; Sharma, V. K.; Dua, K.; Samad, A.

2009-01-01

The naturally occurring xanthone glycoside mangiferin has been isolated by column chromatography from the ethanol extract of stem bark of Mangifera indica. Mangiferin was further converted to 5-(N-phenylaminomethyleno)mangiferin, 5-(N-p-chlorophenylaminomethyleno) mangiferin, 5-(N-2-methylphenylaminomethyleno) mangiferin, 5-(N-p-methoxyphenylaminomethyleno) mangiferin, 5-(N, N-diphenylaminomethyleno) mangiferin, 5-(N--napthylaminomethyleno) mangiferin and 5-(N-4-methylphenylaminomethyleno) mangiferin. Mangiferin and its analogues were characterized by melting point and Rf value determination and through spectral technique like UV, IR, and NMR spectral analysis. The synthesized compounds were screened for antimicrobial activity. PMID:20490307

Photophysical, electrochemical, thermal and aggregation properties of new metal phthalocyanines

NASA Astrophysics Data System (ADS)

Jeong, Jaemyeng; Kumar, Rangaraju Satish; Mergu, Naveen; Son, Young-A.

2017-11-01

In this study, the synthesis of di(ethylene glycol) naphthalene substituted metal-phthalocyanines was reported. These novel phthalocyanines were characterized by elemental and spectroscopic analysis, including 1H NMR, FT-IR, UV-Vis spectral and MALDI-TOF mass data. The aggregation behavior of these phthalocyanines was examined in chloroform at different concentrations, and we confirmed that the phthalocyanines were non-aggregated. Further thermal stability, electrochemical, theoretical studies and metal sensing properties also investigated. In addition, we successfully prepared phthalocyanine (6d) blended polyurethane electrospun (ES) nanofibers.

The existence of imidazoline corrosion inhibitors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Martin, J.A.; Valone, F.W.

1985-05-01

Spectroscopic methods, i.e., Fourier transform infrared (FT-IR), carbon-13 nuclear magnetic reasonance (/sup 13/C NMR), and ultraviolet (UV) spectroscopy, were used to investigate the actual chemical composition of oilfield corrosion inhibitors. Inhibitor formulations consisting of an amide or imidazoline reacted with a dimer-trimer acid, along with an ethoxylated surfactant and an aromatic solvent, were used for these studies. /sup 13/C NMR and FT-IR spectra of these inhibitors, as well as spectra of pure imidazolines, showed that the imidazoline functional group was fairly rapidly hydrolyzed to the amide form. For instance, in FT-IR studies, the imine functional group decreased in intensity asmore » a function of time. Coincident with this was an increase in the intensities of the vibrational resonances attributed to the amide functionality. The relative molar ratio of imidazoline to amide in a corrosion inhibitor could be calculated via UV spectroscopy. Within a 20 day interval after inhibitor synthesis, this ratio decreased by a factor greater than 20. These results, as well as a discussion of their economic impact on oilfield corrosion inhibitor formulation, are presented in this paper.« less

STREAK CAMERA MEASUREMENTS OF THE APS PC GUN DRIVE LASER

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dooling, J. C.; Lumpkin, A. H.

We report recent pulse-duration measurements of the APS PC Gun drive laser at both second harmonic and fourth harmonic wavelengths. The drive laser is a Nd:Glass-based chirped pulsed amplifier (CPA) operating at an IR wavelength of 1053 nm, twice frequency-doubled to obtain UV output for the gun. A Hamamatsu C5680 streak camera and an M5675 synchroscan unit are used for these measurements; the synchroscan unit is tuned to 119 MHz, the 24th subharmonic of the linac s-band operating frequency. Calibration is accomplished both electronically and optically. Electronic calibration utilizes a programmable delay line in the 119 MHz rf path. Themore » optical delay uses an etalon with known spacing between reflecting surfaces and is coated for the visible, SH wavelength. IR pulse duration is monitored with an autocorrelator. Fitting the streak camera image projected profiles with Gaussians, UV rms pulse durations are found to vary from 2.1 ps to 3.5 ps as the IR varies from 2.2 ps to 5.2 ps.« less

Structure of 2,4-Diaminopyrimidine - Theobromine Alternate Base Pairs

NASA Technical Reports Server (NTRS)

Gengeliczki, Zsolt; Callahan, Michael P.; Kabelac, Martin; Rijs, Anouk M.; deVries, Mattanjah S.

2011-01-01

We report the structure of clusters of 2,4-diaminopyrimidine with 3,7-dimethylxanthine (theobromine) in the gas phase determined by IR-UV double resonance spectroscopy in both the near-IR and mid-IR regions in combination with ab initio computations. These clusters represent potential alternate nucleobase pairs, geometrically equivalent to guanine-cytosine. We have found the four lowest energy structures, which include the Watson-Crick base pairing motif. This Watson-Crick structure has not been observed by resonant two-photon ionization (R2PI) in the gas phase for the canonical DNA base pairs.

Mesospheric circulation at the cloud top level of Venus according to Venus Monitoring Camera images

NASA Astrophysics Data System (ADS)

Khatuntsev, Igor; Patsaeva, Marina; Ignatiev, Nikolay; Titov, Dmitri; Markiewicz, Wojciech; Turin, Alexander

We present results of wind speed measurements at the cloud top level of Venus derived from manual cloud tracking in the UV (365 nm) and IR (965 nm) channels of the Venus Monitoring Camera Experiment (VMC) [1] on board the Venus Express mission. Cloud details have a maximal contrast in the UV range. More then 90 orbits have been processed. 30000 manual vectors were obtained. The period of the observations covers more than 4 venusian year. Zonal wind speed demonstrates the local solar time dependence. Possible diurnal and semidiurnal components are observed [2]. According to averaged latitude profile of winds at level of the upper clouds: -The zonal speed is slightly increasing by absolute values from 90 on the equator to 105 m/s at latitudes —47 degrees; -The period of zonal rotation has the maximum at the equator (5 earth days). It has the minimum (3 days) at altitudes —50 degrees. After minimum periods are slightly increasing toward the South pole; -The meridional speed has a value 0 on the equator, and then it is linear increasing up to 10 m/s (by absolute value) at 50 degrees latitude. "-" denotes movement from the equator to the pole. -From 50 to 80 degrees the meridional speed is again decreasing by absolute value up to 0. IR (965+10 nm) day side images can be used for wind tracking. The obtained speed of the zonal wind in the low and middle latitudes are systematically less than the wind speed derived from the UV images. The average zonal speed obtained from IR day side images in the low and average latitudes is about 65-70 m/s. The given fact can be interpreted as observation of deeper layers of mesosphere in the IR range in comparison with UV. References [1] Markiewicz W. J. et al. (2007) Planet. Space Set V55(12). P.1701-1711. [2] Moissl R., et al. (2008) J. Geophys. Res. 2008. doi:10.1029/2008JE003117. V.113.

A novel method for the elaboration of hydroxyapatite with high purity by sol-gel using the albumin and comparison with the classical methods

NASA Astrophysics Data System (ADS)

Mohammed, Eddya; Bouazza, Tbib; Khalil, El-Hami

2018-02-01

In this paper, we report the first synthesis of hydroxyapatite (Hap) by sol-gel using the albumin (egg white) compared with the four classical elaboration methods such as co-precipitation, solid state, and solid-liquid samples of hydroxyapatite. We use a reference sample of hydroxyapatite bought from Fluka Chemika company (Lot and Filling code 385330/1 14599). All samples are characterized by X-ray diffraction (XRD), Uv-visible spectroscopy (Uv-Vis), and Fourier transforms infrared spectroscopy (FT-IR). The XRD study showed the existence of a Hexagonal phase for all our samples prepared in our laboratory and an orthorhombic phase for the Fulka Chemika sample of Hap (Lot and Filling code 385330/1 14599). The study by Uv-visible spectroscopy was performed to determine and compare the optical gap and the disorder of each sample of Hap. The FT-IR spectroscopy demonstrated that all our Hap samples had a similar mode of vibration of the chemical bonds (OH-) and (PO4)3-.

IUE results on the AM Herculis stars CW 1103, E1114, and PG 1550

NASA Technical Reports Server (NTRS)

Szkody, P.; Liebert, J.; Panek, R. J.

1985-01-01

IUE data are presented on three AM Her stars (CW 1103 + 254, E1114 + 182, and PG 1550 + 191) which are used in conjunction with optical and IR fluxes to study the accretion characteristics of these systems in relation to other polars.The time-resolved IUE spectra of CW 1103 show that the column contributes little to the UV, while the white dwarf, with a temperature of approximately 13,000 K and a distance of approximately 140 pc, is the dominant source of light. Thus, CW 1103 at its normal state is basically very similar to VV Pup at its low accretion state, except for increased IR emission that is not connected to the accretion column or the secondary. E1114 also appears to be a low UV emitter, but better data are needed to constrain the observed temperature. On the other hand, PG 1550 has a steeper UV distribution, with a possibility for a hot Rayleigh-Jeans component at wavelengths less than 1600 A. This source is very similar to E1405-451 and AM Her itself.

UV-visible spectroscopic estimation of photodegradation of rhodamine-B dye using tin(IV) oxide nanoparticles.

PubMed

Sangami, G; Dharmaraj, N

2012-11-01

Nanocrystalline, tin(IV) oxide (SnO(2)) particles has been prepared by thermal decomposition of tin oxalate precursor obtained from the reactions of tin(IV) chloride and sodium oxalate using eggshell membrane (ESM). The as-prepared SnO(2) nanoparticles were characterized by thermal studies, transmission electron microscopy (TEM), powder X-ray diffraction (XRD), Raman, FT-IR and UV-visible studies and used as a photocatalyst for the degradation of rhodamine-B (Rh-B) dye. The size of the prepared nanoparticles was in the range of 5-12nm as identified from the TEM images. Powder XRD data revealed the presence of a tetragonal, rutile crystalline phase of the tin(IV) oxide nanoparticles. Thermal analysis showed that the decomposition of tin oxalate precursor to yield the titled tin(IV) oxide nanoparticles was completed below 500°C. The extent of degradation of Rh-B in the presence of SnO(2) monitored by absorption spectral measurements demonstrated that 94.48% of the selected dye was degraded upon irradiation with UV light for 60 min. Copyright © 2012 Elsevier B.V. All rights reserved.

POWERFUL ACTIVITY IN THE BRIGHT AGES. I. A VISIBLE/IR SURVEY OF HIGH REDSHIFT 3C RADIO GALAXIES AND QUASARS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hilbert, B.; Chiaberge, M.; Kotyla, J. P.

2016-07-01

We present new rest-frame UV and visible observations of 22 high- z (1 < z < 2.5) 3C radio galaxies and QSOs obtained with the Hubble Space Telescope ’s Wide Field Camera 3 instrument. Using a custom data reduction strategy in order to assure the removal of cosmic rays, persistence signal, and other data artifacts, we have produced high-quality science-ready images of the targets and their local environments. We observe targets with regions of UV emission suggestive of active star formation. In addition, several targets exhibit highly distorted host galaxy morphologies in the rest frame visible images. Photometric analyses revealmore » that brighter QSOs generally tend to be redder than their dimmer counterparts. Using emission line fluxes from the literature, we estimate that emission line contamination is relatively small in the rest frame UV images for the QSOs. Using archival VLA data, we have also created radio map overlays for each of our targets, allowing for analysis of the optical and radio axes alignment.« less

Structural characterization, surface characteristics and non covalent interactions of a heterocyclic Schiff base: Evaluation of antioxidant potential by UV-visible spectroscopy and DFT

NASA Astrophysics Data System (ADS)

Chithiraikumar, S.; Gandhimathi, S.; Neelakantan, M. A.

2017-06-01

A heterocyclic Schiff base, (E)-4-(1-((pyridin-2-ylmethyl)imino)ethyl)benzene-1,3-diol (L) was synthesized and isolated as single crystals. Its structure was characterized by FT-IR, UV, 1H and 13C NMR, and further confirmed by X-ray crystallography. Qualitatively and quantitatively the various interactions in the crystal structure of L has been analyzed by Hirshfeld surfaces and 2D fingerprint plots. Non covalent interactions have been studied by electron localization function (ELF) and mapped with reduced density gradient (RDG) analysis. The molecular structure was studied computationally by DFT-B3LYP/6-311G(d,p) calculations. HOMO-LUMO energy levels, chemical reactivity descriptors and thermodynamic parameters have been investigated at the same level of theory. The antioxidant potential of L was evaluated experimentally by measuring DPPH free radical scavenging effect using UV-visible spectroscopy and theoretically by DFT. Theoretical parameters, such as bond dissociation enthalpy (BDE) and spin density calculated suggests that antioxidant potential of L is due to H atom abstraction from the sbnd OH group.

Facile synthesis, single crystal analysis, and computational studies of sulfanilamide derivatives

NASA Astrophysics Data System (ADS)

Tahir, Muhammad Nawaz; Khalid, Muhammad; Islam, Ayesha; Ali Mashhadi, Syed Muddassir; Braga, Ataualpa A. C.

2017-01-01

Antibacterial resistance is a worldwide problem. Sulfanilamide is widely used antibacterial. For the first time, we report here a simple method for the derivative synthesis of the title drugs, single crystal XRD and density functional theory (DFT) studies. The optimized molecular structure, natural bond orbital (NBO), frontier molecular orbitals (FMOs) molecular electrostatic potential studies (MEP) and Mulliken population analysis (MPA) have been performed using M06-2X/6-31G(d, p). The FT-IR spectra and thermodynamic parameters were calculated at M06-2X/6-311 + G(2d,p) and B3LYP/6-31G(d, p) levels respectively, while, the UV-Vis analysis was performed using TD-DFT/B3LYP/6-31G(d, p) method. The experimental FT-IR spectra of both compounds were also carried out to reconfirm sbnd H⋯Osbnd hydrogen bonds. The DFT optimized parameters exhibiting good agreement with the experimental data. NBO analysis explored the hyper conjugative interaction and stability of title crystals, especially, reconfirmed the existence of sbnd H⋯Osbnd hydrogen bonds between the dimers. The FT-IR, thermodynamic parameters, MEP and MPA also revealed the hydrogen bonding detail is harmonious to XRD data. As a matter of the fact, the hydrogen bonding is a significant parameter for the understanding and design of molecular crystals, subsequently; it can also play a vital role in the supramolecular chemistry. Moreover, the global reactivity descriptors suggest that title compounds might be bioactive.

Inclusion complexes of β-cyclodextrin-dinitrocompounds as UV absorber for ballpoint pen ink.

PubMed

Srinivasan, Krishnan; Radhakrishnan, S; Stalin, Thambusamy

2014-08-14

2,4-Dinitrophenol (2,4-DNP), 2,4-dinitroaniline (2,4-DNA), 2,6-dinitroaniline (2,6-DNA) and 2,6-dinitrobenzoic acid (2,6-DNB) has appeared for the UV absorption bands in different wavelength region below 400 nm, a combination of these dinitro aromatic compounds gave the broad absorption spectra within the UV region. The absorption intensities have been increased by preparation of the inclusion complex of dinitro compounds with β-cyclodextrin (β-CD). Prepared inclusion complexes are used to improve the UV protection properties of the ball point pen ink against photo degradation. The formation of solid inclusion complexes was characterized by FT-IR, and (1)H NMR spectroscopy. The UV protecting properties of these inclusion complexes were calculated their sun protection factor (SPF) is also discussed. The stability of the ballpoint pen ink has been confirmed by UV-Visible spectroscopic method. Copyright © 2014 Elsevier B.V. All rights reserved.

Supersymmetric asymptotic safety is not guaranteed

DOE PAGES

Intriligator, Kenneth; Sannino, Francesco

2015-11-05

It was recently shown that certain perturbatively accessible, non-supersymmetric gauge-Yukawa theories have UV asymptotic safety, without asymptotic freedom: the UV theory is an interacting RG fixed point, and the IR theory is free. We here investigate the possibility of asymptotic safety in supersymmetric theories, and use unitarity bounds, and the a-theorem, to rule it out in broad classes of theories. The arguments apply without assuming perturbation theory. Therefore, the UV completion of a non-asymptotically free susy theory must have additional, non-obvious degrees of freedom, such as those of an asymptotically free (perhaps magnetic dual) extension.

Combined infrared and ultraviolet-visible spectroscopy matrix-isolated carbon vapor

NASA Technical Reports Server (NTRS)

Kurtz, Joe; Huffman, Donald R.

1990-01-01

Infrared and UV-visible absorption spectra have been measured on the same sample of matrix-isolated carbon vapor in order to establish correlations between absorption intensities of vibrational and electronic transitions as a function of sample annealing. A high degree of correlation has been found between the IR feature at 1998/cm recently assigned to C8 and a UV absorption feature at about 3100 A. Thus, for the first time, direct evidence is given for the assignment of one of the unknown UV-visible features of the long-studied matrix-isolated carbon vapor spectrum.

Keto-enol tautomerism of (E)-2-[(3,4-dimethylphenylimino)methyl]-4-nitrophenol: Synthesis, X-ray, FT-IR, UV-Vis, NMR and quantum chemical characterizations

NASA Astrophysics Data System (ADS)

Özek Yıldırım, Arzu; Yıldırım, M. Hakkı; Albayrak Kaştaş, Çiǧdem

2017-01-01

(E)-2-((3,4-dimethylphenylimino)methyl)-4-nitrophenol, which is a new Schiff base compound, was synthesized and characterized by experimental and computational methods. Molecular geometry, harmonic oscillator model of aromaticity (HOMA) indices, intra- and inter-molecular interactions in the crystal structure were determined by using single crystal X-ray diffraction technique. The optimized structures, which are obtained by Gaussian and Slater type orbitals, were compared to experimental structures to determine how much correlation is found between the experimental and the calculated properties. Intramolecular and hyperconjugative interactions of bonds have been found by Natural Bond Orbital analysis. The experimental infrared spectrum of the compound has been analyzed in detail by the calculated infrared spectra and Potential Energy Distribution analysis. To find out about the correlation between the solvent polarity and the enol-keto equilibrium, experimental UV-Visible spectra of the compound were obtained in benzene, CHCl3, EtOH and DMSO solvents. In these solvents, the UV-Vis spectra and relaxed potential energy surface scan (PES) calculations have been performed to get more insight into the equilibrium dynamics. Solvent effects in UV-Vis and PES calculations have been taken into account by using Polarizable Continuum Modelling method. 1H and 13C NMR spectra of the compound (in DMSO) were analyzed. The computational study of nonlinear optical properties shows that the compound can be used for the development of nonlinear optical materials.

Quantum mechanical study of the structure and spectroscopic (FT-IR, FT-Raman, 13C, 1H and UV), first order hyperpolarizabilities, NBO and TD-DFT analysis of the 4-methyl-2-cyanobiphenyl.

PubMed

Sebastian, S; Sundaraganesan, N; Karthikeiyan, B; Srinivasan, V

2011-02-01

The Fourier transform infrared (FT-IR) and FT-Raman of 4-methyl-2-cyanobiphenyl (4M2CBP) have been recorded and analyzed. The equilibrium geometry, bonding features and harmonic vibrational frequencies have been investigated with the help of density functional theory (DFT) method. The assignments of the vibrational spectra have been carried out with the help of normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology (SQMFF). The 1H and 13C nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by the Gauge including atomic orbital (GIAO) method. The first order hyperpolarizability (β0) of this novel molecular system and related properties (β, α0 and Δα) of 4M2CBP are calculated using HF/6-311G(d,p) method on the finite-field approach. Stability of the molecule arising from hyperconjugative interactions, charge delocalization have been analyzed using natural bond orbital (NBO) analysis. The results show that charge in electron density (ED) in the σ* and π* antibonding orbitals and second order delocalization energies (E2) confirms the occurrence of intramolecular charge transfer (ICT) within the molecule. UV-vis spectrum of the compound was recorded and the electronic properties, such as HOMO and LUMO energies, were performed by time-dependent density functional theory (TD-DFT) approach. Finally the calculations results were applied to simulated infrared and Raman spectra of the title compound which show good agreement with observed spectra. Copyright © 2010 Elsevier B.V. All rights reserved.

The Impact of DIDS-Induced Inhibition of Voltage-Dependent Anion Channels (VDAC) on Cellular Response of Lymphoblastoid Cells to Ionizing Radiation.

PubMed

Skonieczna, Magdalena; Cieslar-Pobuda, Artur; Saenko, Yuriy; Foksinski, Marek; Olinski, Ryszard; Rzeszowska-Wolny, Joanna; Wiechec, Emilia

2017-01-01

The voltage-dependent anion channels (VDAC) play an essential role in the cross talk between mitochondria and the rest of the cell. Their implication in cell life and cell death has been studied extensively in recent years. In this work we studied the impact of mitochondrial membrane (VDACs) on cell survival and response to X-ionizing radiation (IR) of human lymphoblastoid K562 cells. The inhibition of VDACs was achieved by 4,4`-diisothiocyanostilbene-2,2`-disulfonic acid (DIDS) inhibitor and in vitro experiments including clonogenity assay, UV-visible spectrophotometry, comet assay and FACS analysis were implemented. Inhibition of VDAC led to augmentation of IR-induced apoptosis and ROS production. Additionally, DIDS affected repair of IR-induced DNA strand breaks and was in line with both induction of apoptosis and caspase activity. The IR-induced NO production was potently reduced by inhibition of VDAC. Our results suggest that VDAC control cellular response to ionizing radiation through modulation of the ROS- and NO-dependent signaling pathways. Inhibition of VDAC with DIDS induced apoptosis in irradiated K562 lymphoblastoid cells points at DIDS, as a promising agent to enhance the effectiveness of radiotherapy. Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.org.

Gaz Phase IR and UV Spectroscopy of Neutral Contact Ion Pairs

NASA Astrophysics Data System (ADS)

Habka, Sana; Brenner, Valerie; Mons, Michel; Gloaguen, Eric

2016-06-01

Cations and anions, in solution, tend to pair up forming ion pairs. They play a crucial role in many fundamental processes in ion-concentrated solutions and living organisms. Despite their importance and vast applications in physics, chemistry and biochemistry, they remain difficult to characterize namely because of the coexistence of several types of pairing in solution. However, an interesting alternative consists in applying highly selective gas phase spectroscopy which can offer new insights on these neutral ion pairs. Our study consists in characterizing contact ion pairs (CIPs) in isolated model systems (M+, Ph-(CH2)n-COO- with M=Li, Na, K, Rb, Cs, and n=1-3), to determine their spectral signatures and compare them to ion pairs in solution. We have used laser desorption to vaporize a solid tablet containing the desired salt. Structural information for each system was obtained by mass-selective, UV and IR laser spectroscopy combined with high level quantum chemistry calculations1. Evidence of the presence of neutral CIPs was found by scanning the π-π* transition of the phenyl ring using resonant two-photon ionization (R2PI). Then, conformational selective IR/UV double resonance spectra were recorded in the CO2- stretch region for each conformation detected. The good agreement between theoretical data obtained at the BSSE-corrected-fullCCSD(T)/dhf-TZVPP//B97-D3/dhf-TZVPP level and experimental IR spectra led us to assign the 3D structure for each ion pair formed. Spectral signatures of (M+, Ph-CH2-COO-) pairs, were assigned to a bidentate CIPs between the alkali cation and the carboxylate group. In the case of (Li+, Ph-(CH2)3-COO-) pairs, the presence of a flexible side chain promotes a cation-π interaction leading to a tridentate O-O-π structure with its unique IR and UV signatures. IR spectra obtained on isolated CIPs were found very much alike the ones published on lithium and sodium acetate in solution2. However, in the case of sodium acetate, solution spectra were assigned to solvent shared pairs. Yet, the striking resemblance with our spectral data raises questions about the type assigned, pointing out that CIPs could be more present in these electrolyte solutions than previously thought. The novelty of the gas phase approach to investigate neutral ion pairs, opens the door for various new spectroscopic studies, paving the way to greater knowledge regarding the properties of ion pairs in many scientific fields. 1. Gloaguen, E.; Mons, M.; Topics in Current Chemistry, 2015, Vol 364, 225-270 2. Rudolph, W.W.; Fischer, D.; Irmer, G.; Dalton Transactions 2014, 43, (8), 3174-3185

Renewable Bio-Solar Hydrogen Production From Robust Oxygenic Phototrophs: The Second Generation

DTIC Science & Technology

2014-07-14

FeFe]-hydrogenases exposed to controlled amounts of oxygen. The results of UV/Vis, EPR, and IR spectroscopic characterization indicate the... paper : SD MCP. Isolated the strain: SB BB. References 1. Vignais PM, Billoud B (2007) Occurrence, classification, and biological function of...Scientific) equipped with a Globar IR source, a CaF2 beam splitter, and a liquid- nitrogen-cooled mercury cadmium telluride (MCT) detector.27 All of

Structural investigation of a self-assembled monolayer material 5-[(3-methylphenyl) (phenyl) amino] isophthalic acid for organic light-emitting devices.

PubMed

Saş, E Babur; Kurt, M; Can, M; Okur, S; İçli, S; Demiç, S

2014-12-10

The molecular structure and vibrations of 5-[(3-methylphenyl) (phenyl) amino] isophthalic acid (MePIFA) were investigated by infrared and Raman spectroscopies, UV-Vis, (1)H and (13)C NMR spectroscopic techniques and NBO analysis. FT-IR, FT-Raman and dispersive Raman spectra were recorded in the solid phase. (1)H and (13)C NMR spectra and UV-Vis spectrum were recorded in DMSO solution. HOMO-LUMO analysis and molecular electrostatic potential (MEP) analysis were performed. The theoretical calculations for the molecular structure and spectroscopies were performed with DFT (B3LYP) and 6-311G(d,p) basis set calculations using the Gaussian 09 program. After the geometry of the molecule was optimized, vibration wavenumbers and fundamental vibration wavenumbers were assigned on the basis of the potential energy distribution (PED) of the vibrational modes calculated with VEDA 4 program. The total (TDOS), partial (PDOS) density of state and overlap population density of state (OPDOS) diagrams analysis were made using GaussSum 2.2 program. The results of theoretical calculations for the spectra of the title compound were compared with the observed spectra. Copyright © 2014 Elsevier B.V. All rights reserved.

Structural investigation of a self-assembled monolayer material 5-[(3-methylphenyl) (phenyl) amino] isophthalic acid for organic light-emitting devices

NASA Astrophysics Data System (ADS)

Saş, E. Babur; Kurt, M.; Can, M.; Okur, S.; İçli, S.; Demiç, S.

2014-12-01

The molecular structure and vibrations of 5-[(3-methylphenyl) (phenyl) amino] isophthalic acid (MePIFA) were investigated by infrared and Raman spectroscopies, UV-Vis, 1H and 13C NMR spectroscopic techniques and NBO analysis. FT-IR, FT-Raman and dispersive Raman spectra were recorded in the solid phase. 1H and 13C NMR spectra and UV-Vis spectrum were recorded in DMSO solution. HOMO-LUMO analysis and molecular electrostatic potential (MEP) analysis were performed. The theoretical calculations for the molecular structure and spectroscopies were performed with DFT (B3LYP) and 6-311G(d,p) basis set calculations using the Gaussian 09 program. After the geometry of the molecule was optimized, vibration wavenumbers and fundamental vibration wavenumbers were assigned on the basis of the potential energy distribution (PED) of the vibrational modes calculated with VEDA 4 program. The total (TDOS), partial (PDOS) density of state and overlap population density of state (OPDOS) diagrams analysis were made using GaussSum 2.2 program. The results of theoretical calculations for the spectra of the title compound were compared with the observed spectra.

Thermally and vibrationally induced conformational isomerizations, infrared spectra, and photochemistry of gallic acid in low-temperature matrices

DOE Office of Scientific and Technical Information (OSTI.GOV)

Justino, Licínia L. G., E-mail: liciniaj@ci.uc.pt; Reva, Igor; Fausto, Rui

2016-07-07

Near-infrared (near-IR) narrowband selective vibrational excitation and annealing of gallic acid (3,4,5-trihydroxybenzoic acid) isolated in cryogenic matrices were used to induce interconversions between its most stable conformers. The isomerizations were probed by infrared spectroscopy. An extensive set of quantum chemical calculations, carried out at the DFT(B3LYP)/6-311++G(d,p) level of approximation, was used to undertake a detailed analysis of the ground state potential energy surface of the molecule. This investigation of the molecule conformational space allowed extracting mechanistic insights into the observed annealing- or near-IR-induced isomerization processes. The infrared spectra of the two most stable conformers of gallic acid in N{sub 2},more » Xe, and Ar matrices were fully assigned. Finally, the UV-induced photochemistry of the matrix isolated compound was investigated.« less

Nd:YAG laser double wavelength ablation of pollution encrustation on marble and bonding glues on duplicated painting canvas

NASA Astrophysics Data System (ADS)

Batishche, Sergei; Englezis, Apostolis; Gorovets, Tatiana; Kouzmouk, Andrei; Pilipenka, Uladzimir; Pouli, Paraskevi; Tatur, Hennady; Totou, Garyfallia; Ukhau, Viktar

2005-07-01

In the present study, a newly developed one-beam IR-UV laser cleaning system is presented. This system may be used for different applications in diverse fields, such as outdoors stonework conservation and canvas paintings restoration. The simultaneous use of the fundamental radiation of a Q-switched Nd:YAG laser at 1064 nm and its third harmonic at 355 nm was found appropriate to clean pollution crusts, while ensuring that no discoloration ("yellowing") would occur. The optimum ratio of UV to IR wavelengths in the final cleaning beam was investigated. In parallel, the same system was tested in diverse applications, such as the removal of bonding glues from duplicated canvases. The optimum laser parameters were investigated both on technical samples as well as on original paintings.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yan, J.; Hao, H.; Li, J. Y.

We report a systematic experimental study of a storage ring two-color free-electron laser (FEL) operating simultaneously in the infrared (IR) and ultraviolet (UV) wavelength regions. The two-color FEL lasing has been realized using a pair of dual-band high-reflectivity FEL mirrors with two different undulator configurations. We have demonstrated independent wavelength tuning in a wide range for each lasing color, as well as harmonically locked wavelength tuning when the UV lasing occurs at the second harmonic of the IR lasing. Precise power control of two-color lasing with good power stability has also been achieved. In addition, the impact of the degradationmore » of FEL mirrors on the two-color FEL operation is reported. Moreover, we have investigated the temporal structures of the two-color FEL beams, showing simultaneous two-color micropulses with their intensity modulations displayed as FEL macropulses.« less

Required Technologies for A 10-16 m UV-Visible-IR Telescope on the Moon

NASA Technical Reports Server (NTRS)

Johnson, Stewart W.; Wetzel, John P.

1989-01-01

A successor to the Hubble Space Telescope, incorporating a 10 to 16 meter mirror, and operating in the UV-Visible-IR is being considered for emplacement on the Moon in the 21st Century. To take advantage of the characteristics of the lunar environment, such a telescope requires appropriate advances in technology. These technologies are in the areas of contamination/interference control, test and evaluation, manufacturing, construction, autonomous operations and maintenance, power and heating/cooling, stable precision structures, optics, parabolic antennas, and communications/control. This telescope for the lunar surface needs to be engineered to operate for long periods with minimal intervention by humans or robots. What is essential for lunar observatory operation is enforcement of a systems engineering approach that makes compatible all lunar operations associated with habitation, resource development, and science.

Direct Detection of Complex Organic Products in Ultraviolet (Lyα) and Electron-irradiated Astrophysical and Cometary Ice Analogs Using Two-step Laser Ablation and Ionization Mass Spectrometry

NASA Astrophysics Data System (ADS)

Henderson, Bryana L.; Gudipati, Murthy S.

2015-02-01

As discovery of complex molecules and ions in our solar system and the interstellar medium has proliferated, several groups have turned to laboratory experiments in an effort to simulate and understand these chemical processes. So far only infrared (IR) and ultraviolet (UV) spectroscopy has been able to directly probe these reactions in ices in their native, low-temperature states. Here we report for the first time results using a complementary technique that harnesses two-step two-color laser ablation and ionization to measure mass spectra of energetically processed astrophysical and cometary ice analogs directly without warming the ices—a method for hands-off in situ ice analysis. Electron bombardment and UV irradiation of H2O, CH3OH, and NH3 ices at 5 K and 70 K led to complex irradiation products, including HCO, CH3CO, formamide, acetamide, methyl formate, and HCN. Many of these species, whose assignment was also strengthened by isotope labeling studies and correlate with IR-based spectroscopic studies of similar irradiated ices, are important ingredients for the building blocks of life. Some of them have been detected previously via astronomical observations in the interstellar medium and in cometary comae. Other species such as CH3CO (acetyl) are yet to be detected in astrophysical ices or interstellar medium. Our studies suggest that electron and UV photon processing of astrophysical ice analogs leads to extensive chemistry even in the coldest reaches of space, and lend support to the theory of comet-impact-induced delivery of complex organics to the inner solar system.

Novel mixed ligand complexes of bioactive Schiff base (E)-4-(phenyl (phenylimino) methyl) benzene-1,3-diol and 2-aminophenol/2-aminobenzoic acid: synthesis, spectral characterization, antimicrobial and nuclease studies.

PubMed

Subbaraj, P; Ramu, A; Raman, N; Dharmaraja, J

2014-01-03

A novel bidentate Schiff base ligand has been synthesized using 2,4-dihydroxybenzophenone and aniline. Its mixed ligand complexes of MAB type [M=Mn(II), Co(II), Ni(II), Cu(II) and Zn(II); HA=Schiff base and B=2-aminophenol/2-aminobenzoic acid] have been synthesized and characterized on the basis of spectral data UV-Vis, IR, (1)H NMR, FAB-Mass, EPR, SEM and magnetic studies. All the complexes were soluble in DMF and DMSO. Elemental analysis and molar conductance values indicate that the complexes are non-electrolytes. HA binds with M(II) ions through azomethine and deprotonated phenolic group and B binds through the primary amine group and deprotonated phenolic/carboxylic groups. Using FAB-Mass the cleavage pattern of the ligand (HA) has been established. All the complexes adopt octahedral geometry around the metal ions. It has been confirmed with the help of UV-Vis, IR, (1)H NMR and FAB-Mass spectral data. DNA binding activities of the complexes 1d and 2d are studied by UV-Vis spectroscopy and cleavage studies of Schiff base ligand and its complexes 1d and 2d have been by agarose gel electrophoresis method. In vitro biological activities of the free ligand (HA) and their metal complexes (1a-1e and 2a-2e) were screened against few bacteria, Escherichia coli, Staphylococcus saphyphiticus, Staphylococcus aureus, Pseudomonas aeruginosa and fungi Aspergillus niger, Enterobacter species, Candida albicans by well diffusion technique. Copyright © 2013 Elsevier B.V. All rights reserved.

Comparison of autoclave, microwave, IR and UV-C stabilization of whole wheat flour branny fractions upon the nutritional properties of whole wheat bread.

PubMed

Demir, Mustafa Kürşat; Elgün, Adem

2014-01-01

In this study, whole wheat bread (WWB) prepared by whole wheat flour (WWF) which its branny fraction (35 ± 1% w/w whole flour) previously was stabilized with different processes. Branny fractions obtained by milling of two different Bezostaja-1 wheat samples (medium and high strong) at 65 ± 1% wheat flour extraction ratio. These fractions were stabilized using autoclave (AU), microwave (MW), infrared (IR) and ultraviolet-C (UV-C) methods. Then, WWF obtained by remixing of stabilized branny fraction (35 ± 1% w/w) and wheat flour (65 ± 1% w/w) of same wheat samples. Following this process, WWB was made from WWF. WWB were analyzed to determine their nutritional properties as crude protein, in vitro protein digestibility (IVPD), phytic acid content, total and HCl-extractable mineral concentrations, total phenolic content (TPC), antioxidant activity and total dietary fiber (TDF). While IVPD, TPC and antioxidant activity of WWB increased together with all stabilization methods, a significant (P < 0.05) loss was observed on phytic acid content of the WWB. Especially, UV-C and IR treatments had positive effects on TPC and antioxidant activity. AU and MW stabilization methods increased total mineral and HCl-extractable minerals of WWB. As a result of this study, all stabilization processes had an improving effect on nutritional characteristic of WWB.

Luminescence and photoinduced absorption in ytterbium-doped optical fibres

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rybaltovsky, A A; Aleshkina, S S; Likhachev, M E

2011-12-31

Photochemical reactions induced in the glass network of an ytterbium-doped fibre core by IR laser pumping and UV irradiation have been investigated by analysing absorption and luminescence spectra. We have performed comparative studies of the photoinduced absorption and luminescence spectra of fibre preforms differing in core glass composition: Al{sub 2}O{sub 3} : SiO{sub 2}, Al{sub 2}O{sub 3} : Yb{sub 2}O{sub 3} : SiO{sub 2}, and P{sub 2}O{sub 5} : Yb{sub 2}O{sub 3} : SiO{sub 2}. The UV absorption spectra of unirradiated preform core samples show strong bands peaking at 5.1 and 6.5 eV, whose excitation plays a key role inmore » photoinduced colour centre generation in the glass network. 'Direct' UV excitation of the 5.1- and 6.5-eV absorption bands at 244 and 193 nm leads to the reduction of some of the Yb{sup 3+} ions to Yb{sup 2+}. The photodarkening of ytterbium-doped fibres by IR pumping is shown to result from oxygen hole centre generation. A phenomenological model is proposed for the IR-pumping-induced photodarkening of ytterbium-doped fibres. The model predicts that colour centre generation in the core glass network and the associated absorption in the visible range result from a cooperative effect involving simultaneous excitation of a cluster composed of several closely spaced Yb{sup 3+} ions.« less

Miniature and Molecularly Specific Optical Screening Technologies for Breast Cancer

DTIC Science & Technology

2006-10-01

modeling of the heat dissipation effects of compact LEDs on tissue samples, selection of multiwavelength compact light sources, calculating bandwidth...Opto Technology also designs custom chip on board assemblies with single and multiple wavelengths of UV , Visible and IR LED die (365 – 940 nm...reflectance with high signal to noise for optical properties typical of tissue in the UV -VIS. We have furthermore investigated the potential use of LEDs as

The SCUBA-2 850 μm Follow-up of WISE-selected, Luminous Dust-obscured Quasars

NASA Astrophysics Data System (ADS)

Fan, Lulu; Jones, Suzy F.; Han, Yunkun; Knudsen, Kirsten K.

2017-12-01

Hot dust-obscured galaxies (Hot DOGs) are a new population recently discovered in the Wide-field Infrared Survey Explorer All-Sky survey. Multiwavelength follow-up observations suggest that they are luminous, dust-obscured quasars at high redshift. Here we present the JCMT SCUBA-2 850 μm follow-up observations of 10 Hot DOGs. Four out of ten Hot DOGs have been detected at >3σ level. Based on the IR SED decomposition approach, we derive the IR luminosities of AGN torus and cold dust components. Hot DOGs in our sample are extremely luminous with most of them having {L}{IR}{tot}> {10}14 {L}⊙ . The torus emissions dominate the total IR energy output. However, the cold dust contribution is still non-negligible, with the fraction of the cold dust contribution to the total IR luminosity (˜8%-24%) being dependent on the choice of torus model. The derived cold dust temperatures in Hot DOGs are comparable to those in UV bright quasars with similar IR luminosity, but much higher than those in SMGs. Higher dust temperatures in Hot DOGs may be due to the more intense radiation field caused by intense starburst and obscured AGN activities. Fourteen and five submillimeter serendipitous sources in the 10 SCUBA-2 fields around Hot DOGs have been detected at >3σ and >3.5σ levels, respectively. By estimating their cumulative number counts, we confirm the previous argument that Hot DOGs lie in dense environments. Our results support the scenario in which Hot DOGs are luminous, dust-obscured quasars lying in dense environments, and being in the transition phase between extreme starburst and UV-bright quasars.

Jitter-correction for IR/UV-XUV pump-probe experiments at the FLASH free-electron laser

DOE PAGES

Savelyev, Evgeny; Boll, Rebecca; Bomme, Cedric; ...

2017-04-10

In pump-probe experiments employing a free-electron laser (FEL) in combination with a synchronized optical femtosecond laser, the arrival-time jitter between the FEL pulse and the optical laser pulse often severely limits the temporal resolution that can be achieved. Here, we present a pump-probe experiment on the UV-induced dissociation of 2,6-difluoroiodobenzene C 6H 3F 2I) molecules performed at the FLASH FEL that takes advantage of recent upgrades of the FLASH timing and synchronization system to obtain high-quality data that are not limited by the FEL arrival-time jitter. Here, we discuss in detail the necessary data analysis steps and describe the originmore » of the time-dependent effects in the yields and kinetic energies of the fragment ions that we observe in the experiment.« less

Molecular structure and spectroscopic investigation of sodium(E)-2-hydroxy-5-((4-sulfonatophenyl)diazenyl)benzoate: A DFT study

NASA Astrophysics Data System (ADS)

Shahab, Siyamak; Kumar, Rakesh; Darroudi, Mahdieh; Yousefzadeh Borzehandani, Mostafa

2015-03-01

Quantum-chemical calculations using the Density Functional Theory (DFT) approach for structural analysis of new azodye sodium(E)-2-hydroxy-5-((4-sulfonatophenyl)diazenyl) (trans isomer) is carried out using B3LYP methods with 6-31G∗ basis set. The comparison of measured UV-Vis data, IR and NMR spectra of the molecule with the experimental data were also described which allowed assignment of major spectral features of title molecule. The optimized geometrical parameters obtained by B3LYP methods show a good agreement with experimental data. On the basis of polyvinyl alcohol (PVA) and the dichroic synthesized dye polarizer absorbing in the UV region of the spectrum (λmax = 353 nm) with the effect of polarization in the absorption maximum 96% was developed. The spectral-polarization parameters of stretched PVA-films were calculated.

Astro-1 ultraviolet imaging of the 30 Doradus and SN 1987A fields with the Ultraviolet Imaging Telescope

NASA Technical Reports Server (NTRS)

Cheng, Kwang-Ping; Michalitsianos, Andrew G.; Hintzen, Paul; Bohlin, Ralph C.; O'Connell, Robert W.; Cornett, Robert H.; Roberts, Morton S.; Smith, Andrew M.; Smith, Eric P.; Stecher, Theodore P.

1992-01-01

A preliminary analysis of Ultraviolet Imaging Telescope (UIT) images in the 30 Doradus region is reported. Photometry was obtained for the 30 Doradus cluster and its UV-bright core, R136, in various UIT bandpasses. It is found that about 14 percent of the total FUV light and about 16 percent of the total near-UV light of the 3-arcmin diameter 30 Doradus cluster originates from the region within 5 arcsec of R136. The UV magnitudes and colors of R136 and other known O and Wolf-Rayet WN stars in the same field were measured. The UIT data, combined with published observations at longer wavelengths, indicate that R136a1, the brightest component of R136, is not a supermassive stars. A qualitative comparison between the UIT images, Einstein X-ray data, IRAS HiRes images, and ground-based CCD images in forbidden O III 5007 A, H-alpha, B, R, U, and Stromgren u is performed. The extended diffuse UV feature detected in the UIT images is correlated with the IR structure seen in the IRAS 60-micron HiRes image, which suggests the existence of large amounts of widely distributed dust in this region.

Astro-1 ultraviolet imaging of the 30 Doradus and SN 1987A fields with the Ultraviolet Imaging Telescope

NASA Astrophysics Data System (ADS)

Cheng, Kwang-Ping; Michalitsianos, Andrew G.; Hintzen, Paul; Bohlin, Ralph C.; O'Connell, Robert W.; Cornett, Robert H.; Roberts, Morton S.; Smith, Andrew M.; Smith, Eric P.; Stecher, Theodore P.

1992-08-01

A preliminary analysis of Ultraviolet Imaging Telescope (UIT) images in the 30 Doradus region is reported. Photometry was obtained for the 30 Doradus cluster and its UV-bright core, R136, in various UIT bandpasses. It is found that about 14 percent of the total FUV light and about 16 percent of the total near-UV light of the 3-arcmin diameter 30 Doradus cluster originates from the region within 5 arcsec of R136. The UV magnitudes and colors of R136 and other known O and Wolf-Rayet WN stars in the same field were measured. The UIT data, combined with published observations at longer wavelengths, indicate that R136a1, the brightest component of R136, is not a supermassive stars. A qualitative comparison between the UIT images, Einstein X-ray data, IRAS HiRes images, and ground-based CCD images in forbidden O III 5007 A, H-alpha, B, R, U, and Stromgren u is performed. The extended diffuse UV feature detected in the UIT images is correlated with the IR structure seen in the IRAS 60-micron HiRes image, which suggests the existence of large amounts of widely distributed dust in this region.

a UV Spectral Library of Metal-Poor Massive Stars

NASA Astrophysics Data System (ADS)

Robert, Carmelle

1994-01-01

We propose to use the FOS to build a snapshot library of UV spectra of a sample of about 50 metal-poor massive stars located in the Magellanic Clouds. The majority of libraries already existing contains spectra of hot stars with chemical abundances close to solar. The high spectral resolution achieves with the FOS will be a major factor for the uniqueness of this new library. UV spectral libraries represent fundamental tools for the study of the massive star populations of young star-forming regions. Massive stars, which are impossible to identify directly in the optical-IR part of a composite spectrum, display on the other hand key signatures in the UV region. These signatures are mainly broad, metallicity dependent spectral features formed in the hot star winds. They require a high spectral resolution (of the order of 200-300 km/s) for an adequate study. A spectral library of metal-poor massive stars represents also a unique source of data for a stellar atmosphere analysis. Within less then 10 min we will obtain a high signal-to-noise ratio of at least 30. Finally, since short exposure times are possible, this proposal makes extremely good use of the capabilities of HST. We designed an observing strategy which yields a maximum scientific return at a minimum cost of spacecraft time.

Synthesis, spectroscopic (FT-IR, FT-Raman, UV and NMR) and computational studies on 3t-pentyl-2r,6c-diphenylpiperidin-4-one semicarbazone

NASA Astrophysics Data System (ADS)

Arockia doss, M.; Savithiri, S.; Rajarajan, G.; Thanikachalam, V.; Saleem, H.

2015-09-01

The structural and spectroscopic studies of 3t-pentyl-2r,6c-diphenylpiperidin-4-one semicarbazone (PDPOSC) were made by adopting B3LYP/HF levels theory using 6-311++G(d,p) basis set. The FT-IR and Raman spectra were recorded in solid phase, the fundamental vibrations were assigned on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method and PQS program. DFT method indicates that B3LYP is superior to HF method for molecular vibrational analysis. UV-vis spectrum of the compound was recorded in different solvents in the region of 200-800 nm and the electronic properties such as excitation energies, oscillator strength, wavelengths, HOMO and LUMO energies were evaluated by time-dependent DFT (TD-DFT) approach. The polarizability and first order hyperpolarizability of the title molecule were calculated and interpreted. The hyperconjugative interaction energy (E(2)) and electron densities of donor (i) and acceptor (j) bonds were calculated using NBO analysis. In addition, MEP and atomic charges of carbon, nitrogen and oxygen were calculated using B3LYP/6-311++G(d,p) level theory. Moreover, thermodynamic properties of the title compound were calculated by B3LYP/HF, levels using 6-311++G(d,p) basis set. The 1H and 13C nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by the gauge independent atomic orbital (GIAO) method and compared with experimental results.

Synthesis, characterization, nucleic acid interactions and photoluminescent properties of methaniminium hydrazone Schiff base and its Mn(II), Co(II), Ni(II), Cu(II), Zn(II) and Cd(II) complexes

NASA Astrophysics Data System (ADS)

Sennappan, M.; Murali Krishna, P.; Hosamani, Amar A.; Hari Krishna, R.

2018-07-01

An environmental benign and efficient reaction was carried out via amine exchange and condensation reaction in water and methanol mixture (3:1) and absence of catalyst between 1-[3-(2-hydroxy benzylidene)amine)phenyl]ethanone and benzhydrazide yields methaniminium hydrazone Schiff base in high yield. The prepared ligand was structurally characterized by using single crystal XRD, elemental analysis and spectroscopy (UV-Vis, FT-IR, LC-MS and NMR) techniques. The crystal data indicates the ligand crystallizes in orthorhombic system with Pna21 space group. Further, the ligand was used in synthesis of mononuclear Mn(II), Co(II), Ni(II), Cu(II), Zn(II) and Cd(II) complexes and were characterized by elemental analysis, magnetic moment and spectroscopy (UV-Vis, FT-IR and ESR) studies. The spectral data showed that ligand is coordinated to the metal ion through azomethine nitrogen and methaniminium nitrogen. The DNA binding absorption titrations reveals that, ligand, L and its metal complexes, 1-6 are avid binders to CT- DNA. The apparent binding constant values of compounds are in the order of 106 M-1. The nuclease activity of ligand, L and its metal complexes, 1-6 were investigated by gel electrophoresis method using pUC18 DNA. The photoluminescent properties of the methaniminium hydrazone ligand, L and its various metal complexes, 1-6 were investigated. The emission spectra of both ligand (L) and metal complexes (1-6) exhibits emission in the range of blue to red.

A HERSCHEL SURVEY OF THE [N II] 205 {mu}m LINE IN LOCAL LUMINOUS INFRARED GALAXIES: THE [N II] 205 {mu}m EMISSION AS A STAR FORMATION RATE INDICATOR

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhao Yinghe; Gao Yu; Lu, Nanyao

2013-03-01

We present, for the first time, a statistical study of [N II] 205 {mu}m line emission for a large sample of local luminous infrared galaxies using Herschel Spectral and Photometric Imaging Receiver Fourier Transform Spectrometer (SPIRE FTS) data. For our sample of galaxies, we investigate the correlation between the [N II] luminosity (L{sub [N{sub II]}}) and the total infrared luminosity (L{sub IR}), as well as the dependence of L{sub [N{sub II]}}/L{sub IR} ratio on L{sub IR}, far-infrared colors (IRAS f{sub 60}/f{sub 100}), and the [O III] 88 {mu}m to [N II] luminosity ratio. We find that L{sub [N{sub II]}} correlatesmore » almost linearly with L{sub IR} for non-active galactic nucleus galaxies (all having L{sub IR} < 10{sup 12} L{sub Sun }) in our sample, which implies that L{sub [N{sub II]}} can serve as a star formation rate tracer which is particularly useful for high-redshift galaxies that will be observed with forthcoming submillimeter spectroscopic facilities such as the Atacama Large Millimeter/submillimeter Array. Our analysis shows that the deviation from the mean L{sub [N{sub II]}}-L{sub IR} relation correlates with tracers of the ionization parameter, which suggests that the scatter in this relation is mainly due to the variations in the hardness, and/or ionization parameter, of the ambient galactic UV field among the sources in our sample.« less

Spectral analysis, vibrational assignments, NBO analysis, NMR, UV-Vis, hyperpolarizability analysis of 2-aminofluorene by density functional theory.

PubMed

Jone Pradeepa, S; Sundaraganesan, N

2014-05-05

In this present investigation, the collective experimental and theoretical study on molecular structure, vibrational analysis and NBO analysis has been reported for 2-aminofluorene. FT-IR spectrum was recorded in the range 4000-400 cm(-1). FT-Raman spectrum was recorded in the range 4000-50 cm(-1). The molecular geometry, vibrational spectra, and natural bond orbital analysis (NBO) were calculated for 2-aminofluorene using Density Functional Theory (DFT) based on B3LYP/6-31G(d,p) model chemistry. (13)C and (1)H NMR chemical shifts of 2-aminofluorene were calculated using GIAO method. The computed vibrational and NMR spectra were compared with the experimental results. The total energy distribution (TED) was derived to deepen the understanding of different modes of vibrations contributed by respective wavenumber. The experimental UV-Vis spectra was recorded in the region of 400-200 nm and correlated with simulated spectra by suitably solvated B3LYP/6-31G(d,p) model. The HOMO-LUMO energies were measured with time dependent DFT approach. The nonlinearity of the title compound was confirmed by hyperpolarizabilty examination. Using theoretical calculation Molecular Electrostatic Potential (MEP) was investigated. Copyright © 2014 Elsevier B.V. All rights reserved.

A Multi-Wavelength Census of Dust and Star Formation in Galaxies at z ~ 2

NASA Astrophysics Data System (ADS)

Shivaei, Irene; Reddy, Naveen; MOSDEF Collaboration

2017-01-01

Redshift of z ~ 2 is an important era in the history of the universe, as it contains the peak of star formation rate density and quasar activity. We study the galaxy properties during this era from two different, yet complementary, aspects: by studying formation of stars and mass assembly, and exploring the properties of galactic dust. We use a wealth of multi-wavelength data, from UV to far-IR, to obtain a complete census of obscured and unobscured star formation in galaxies. Our data consists of rest-frame optical spectra from the MOSDEF survey, rest-frame UV and optical photometric data from the 3D-HST survey, and mid- and far-IR data obtained by the Spitzer and Herschel telescopes. In the MOSDEF survey, we acquired rest-frame optical spectra of ~ 1500 galaxies with the MOSFIRE spectrograph on the Keck I telescope. MOSDEF is currently the largest survey of the rest-frame optical properties of galaxies at 1.37 ≤ z ≤ 3.80. Using the multi-wavelength data sets, we show that Hα SFRs, corrected for dust attenuation using the Hβ line, accurately trace SFRs up to ~ 300 M⊙ yr-1, when compared with panchromatic (UV-to-far-IR) SED models. Using Hα SFRs for a large sample of ~ 200 galaxies at z ~ 2, we explore the SFR-M* relation and show that the slope of this relation is shallower than previously measured. We conclude that the scatter in the SFR-M* relation is dominated by uncertainties in dust correction and cannot be used to measure the star formation stochasticity. Furthermore, we investigate the robustness of Spitzer/MIPS 24 micron flux as an SFR indicator and its variation with ISM physical parameters. We find that 24 micron flux, which at z ~ 2 traces the emission from the PAH grains, significantly depends on metallicity, such that there is a PAH deficiency in metal-poor galaxies. We demonstrate that commonly-used conversions of 24 micron flux to IR luminosity underestimate the IR luminosity of low-mass galaxies by more than a factor of 2. Our results suggest a higher specific SFR (i.e., SFR/M*) at M* ~ 109.5M⊙ and a higher IR luminosity density at z ~ 2 than previously measured. The latter corresponds to a ~ 30% increase in the SFR density.

Physical Properties of Spectroscopically Confirmed Galaxies at z >= 6. I. Basic Characteristics of the Rest-frame UV Continuum and Lyα Emission

NASA Astrophysics Data System (ADS)

Jiang, Linhua; Egami, Eiichi; Mechtley, Matthew; Fan, Xiaohui; Cohen, Seth H.; Windhorst, Rogier A.; Davé, Romeel; Finlator, Kristian; Kashikawa, Nobunari; Ouchi, Masami; Shimasaku, Kazuhiro

2013-08-01

We present deep Hubble Space Telescope near-IR and Spitzer mid-IR observations of a large sample of spectroscopically confirmed galaxies at z >= 6. The sample consists of 51 Lyα emitters (LAEs) at z ~= 5.7, 6.5, and 7.0, and 16 Lyman break galaxies (LBGs) at 5.9 <= z <= 6.5. The near-IR images were mostly obtained with WFC3 in the F125W and F160W bands, and the mid-IR images were obtained with IRAC in the 3.6 μm and 4.5 μm bands. Our galaxies also have deep optical imaging data from Subaru Suprime-Cam. We utilize the multi-band data and secure redshifts to derive their rest-frame UV properties. These galaxies have steep UV-continuum slopes roughly between β ~= -1.5 and -3.5, with an average value of β ~= -2.3, slightly steeper than the slopes of LBGs in previous studies. The slope shows little dependence on UV-continuum luminosity except for a few of the brightest galaxies. We find a statistically significant excess of galaxies with slopes around β ~= -3, suggesting the existence of very young stellar populations with extremely low metallicity and dust content. Our galaxies have moderately strong rest-frame Lyα equivalent width (EW) in a range of ~10 to ~200 Å. The star formation rates are also moderate, from a few to a few tens of solar masses per year. The LAEs and LBGs in this sample share many common properties, implying that LAEs represent a subset of LBGs with strong Lyα emission. Finally, the comparison of the UV luminosity functions between LAEs and LBGs suggests that there exists a substantial population of faint galaxies with weak Lyα emission (EW < 20 Å) that could be the dominant contribution to the total ionizing flux at z >= 6. Based in part on observations made with the NASA/ESA Hubble Space Telescope, obtained from the data archive at the Space Telescope Science Institute, which is operated by the Association of Universities for Research in Astronomy, Inc. under NASA contract NAS 5-26555. Based in part on observations made with the Spitzer Space Telescope, which is operated by the Jet Propulsion Laboratory, California Institute of Technology under a contract with NASA. Based in part on data collected at Subaru Telescope and obtained from SMOKA, which is operated by the Astronomy Data Center, National Astronomical Observatory of Japan.

A depleted ozone layer absorbs less UV-B, cooling the ozone layer, increasing the amount of UV-B observed to reach Earth, heating air by dissociating tropospheric and ground-level ozone, and heating oceans very efficiently by penetrating tens of meters into the mixed layer. UV-B is 48 times more energetic ("hotter") than IR absorbed by greenhouse gases

NASA Astrophysics Data System (ADS)

Ward, P. L.

2017-12-01

This new insight into the physics of radiation shows why changes in stratospheric ozone are observed to cause changes in global temperature. By 1970, manufactured CFC gases and ozone depletion began increasing. By 1993, increases in CFCs stopped as mandated by the Montreal Protocol. By 1995, increases in ozone depletion stopped. By 1998, increases in temperature stopped until 2014. Ozone is also depleted by halogen gases emitted from major basaltic lava flows, the largest of which, since 1783, occurred at Bardarbunga in Iceland in 2014, causing 2015 and 2016 to be the hottest years on record. Throughout Earth history, the largest basaltic lava flows were contemporaneous with periods of greatest warming and greatest levels of mass extinctions. Planck's empirical law shows that temperature of matter results from oscillation of all the bonds holding matter together. The higher the temperature, the higher the frequencies and amplitudes of oscillation. Thus, radiation from a nearby hotter body will make the absorbing body hotter than radiation from a cooler body. According to the Planck-Einstein relation, thermal energy (E) in matter and in radiation equals frequency of oscillation (ν) times the Planck constant (h), E=hν—the energy of a frictionless atomic oscillator. Since frequency is observed to be a very broad continuum extending from radio signals through visible light to gamma rays, thermal energy (E=hν) must also be a very broad continuum. Thermal flux cannot be represented properly by a single number of watts per square meter, as commonly assumed throughout the physical sciences, because all frequencies coexist and the number of watts increases with frequency. Thus, UV-B solar radiation is 48 times more energetic than IR terrestrial radiation absorbed by greenhouse gases and can make the absorbing body 48 times hotter. UV-B causes sunburn; no amount of IR can cause sunburn. Furthermore, in a basic experiment, I show that air containing more than 23 times normal concentrations of CO2, shows minimal warming compared to normal air when exposed to the same IR radiation. Dobson (1929) reported the close correlation between regions of high and low ozone concentrations and weather. Variation in ozone levels are closely associated with changes in the Multivariate ENSO Index and other atmospheric and oceanic oscillations.

The spectroscopic (FT-IR, UV-vis), Fukui function, NLO, NBO, NPA and tautomerism effect analysis of (E)-2-[(2-hydroxy-6-methoxybenzylidene)amino]benzonitrile.

PubMed

Demircioğlu, Zeynep; Kaştaş, Çiğdem Albayrak; Büyükgüngör, Orhan

2015-03-15

A new o-hydroxy Schiff base, (E)-2-[(2-hydroxy-6-methoxybenzylidene)amino]benzonitrile was isolated and investigated by experimental and theoretical methodologies. The solid state molecular structure was determined by X-ray diffraction method. The vibrational spectral analysis was carried out by using FT-IR spectroscopy in the range of 4000-400cm(-)(1). Theoretical calculations were performed by density functional theory (DFT) method using 6-31G(d,p) basis set. The results of the calculations were applied to simulated spectra of the title compound, which show excellent agreement with observed spectra. The UV-vis spectrum of the compound was recorded in the region 200-800 nm in several solvents and electronic properties such as excitation energies, and wavelengths were calculated by TD-DFT/B3LYP method. The most prominent transitions were corresponds to π→π∗. Hybrid density functional theory (DFT) was used to investigate the enol-imine and keto-amine tautomers of titled compound. The titled compound showed the preference of enol form, as supported by X-ray and spectroscopic analysis results. The geometric and molecular properties were compaired for both enol-imine and keto-amine forms. Additionally, geometry optimizations in solvent media were performed with the same level of theory by the integral equation formalism polarizable continuum (IEF-PCM). Stability of the molecule arises from hyperconjugative interactions, charge delocalization and intramolecular hydrogen bond has been analyzed using natural bond orbital (NBO) analysis. Mulliken population method and natural population analysis (NPA) have been studied. Also, condensed Fukui function and relative nucleophilicity indices calculated from charges obtained with orbital charge calculation methods (NPA). Molecular electrostatic potential (MEP) and non linear optical (NLO) properties are also examined. Copyright © 2014 Elsevier B.V. All rights reserved.

FT-IR, FT-Raman, UV, NMR spectra and molecular structure investigation of (E)-2-(3-chloropyrazin-2-yl)-1-(3-ethyl-2, 6-diphenyl piperidin-4-ylidene) hydrazine: A combined experimental and theoretical study

NASA Astrophysics Data System (ADS)

Therasa Alphonsa, A.; Loganathan, C.; Athavan Alias Anand, S.; Kabilan, S.

2015-11-01

This work presents the characterization of (E)-2-(3-chloropyrazin-2-yl)-1-(3-ethyl-2, 6-diphenyl piperidin-4-ylidene) hydrazine (HDE) by quantum chemical calculations and spectral techniques. The structure was investigated by FT-IR, FT-Raman, UV-vis and NMR techniques. The geometrical parameters and energies have been obtained from Density functional theory (DFT) B3LYP (6-31G (d, p)) basis set calculations. The geometry of the molecule was fully optimized, vibrational spectra were calculated and fundamental vibrations were assigned on the basis of total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method. 1H and 13C NMR chemical shifts of the molecule were calculated using Gauge-independent atomic orbital method (GIAO). The electronic properties such as excitation energies, wavelength, HOMO, LUMO energies performed by Time dependent density functional theory (TD-DFT) results complements with the experimental findings. NBO analysis has been performed for analyzing charge delocalization throughout the molecule. The calculation results were applied to simulate spectra of the title compound, which show excellent agreement with observed spectra. To provide information about the interactions between human cytochrome protein and the novel compound theoretically, docking studies were carried out using Schrödinger software.

Green synthesis of gold nanoparticles using a cheap Sphaeranthus indicus extract: Impact on plant cells and the aquatic crustacean Artemia nauplii.

PubMed

Balalakshmi, Chinnasamy; Gopinath, Kasi; Govindarajan, Marimuthu; Lokesh, Ravi; Arumugam, Ayyakannu; Alharbi, Naiyf S; Kadaikunnan, Shine; Khaled, Jamal M; Benelli, Giovanni

2017-08-01

The impact of green-fabricated gold nanoparticles on plant cells and non-target aquatic species is scarcely studied. In this research, we reported an environment friendly technique for the synthesis of gold nanoparticles (Au NPs) using the Sphaeranthus indicus leaf extract. The formation of the metal NPs was characterized by UV-Visible and FT-IR spectroscopy, XRD, SEM and TEM analyses. The UV-Visible spectra of Au NPs showed a surface plasmon resonance peak at 531nm. FT-IR analysis indicated functional bio-molecules associated with Au NPs formation. The crystalline nature of Au nanoparticles was confirmed by their XRD diffraction pattern. TEM revealed the spherical shape with a mean particle size of 25nm. Au NPs was tested at 0, 1, 3, 5, 7 and 10% doses in mitotic cell division assays, pollen germination experiments, and in vivo toxicity trials against the aquatic crustacean Artemia nauplii. Au NPs did not show any toxic effects on plant cells and aquatic invertebrates. Notably, Au NPs promoted mitotic cell division in Allium cepa root tip cells and germination of Gloriosa superba pollen grains. Au NPs showed no mortality on A. nauplii, all the tested animals showed 100% survivability. Therefore, these Au NPs have potential applications in the development of pollen germination media and plant tissue culture. Copyright © 2017 Elsevier B.V. All rights reserved.

Preparation and characterizations of SnO2 nanopowder and spectroscopic (FT-IR, FT-Raman, UV-Visible and NMR) analysis using HF and DFT calculations.

PubMed

Ayeshamariam, A; Ramalingam, S; Bououdina, M; Jayachandran, M

2014-01-24

In this work, pure and singe phase SnO2 Nano powder is successfully prepared by simple sol-gel combustion route. The photo luminescence and XRD measurements are made and compared the geometrical parameters with calculated values. The FT-IR and FT-Raman spectra are recorded and the fundamental frequencies are assigned. The optimized parameters and the frequencies are calculated using HF and DFT (LSDA, B3LYP and B3PW91) theory in bulk phase of SnO2 and are compared with its Nano phase. The vibrational frequency pattern in nano phase gets realigned and the frequencies are shifted up to higher region of spectra when compared with bulk phase. The NMR and UV-Visible spectra are simulated and analyzed. Transmittance studies showed that the HOMO-LUMO band gap (Kubo gap) is reduced from 3.47 eV to 3.04 eV while it is heated up to 800°C. The Photoluminescence spectra of SnO2 powder showed a peak shift towards lower energy side with the change of Kubo gap from 3.73 eV to 3.229 eV for as-prepared and heated up to 800°C. Crown Copyright © 2013. Published by Elsevier B.V. All rights reserved.

Molecular structure, vibrational spectra, AIM, HOMO-LUMO, NBO, UV, first order hyperpolarizability, analysis of 3-thiophenecarboxylic acid monomer and dimer by Hartree-Fock and density functional theory

NASA Astrophysics Data System (ADS)

Issaoui, Noureddine; Ghalla, Houcine; Muthu, S.; Flakus, H. T.; Oujia, Brahim

2015-02-01

In this work, the molecular structure, harmonic vibrational frequencies, UV, NBO and AIM of 3-thiophenecarboxilic acid (abbreviated as 3-TCA) monomer and dimer has been investigated. The FT-IR and FT-Raman spectra were recorded. The ground-state molecular geometry and vibrational frequencies have been calculated by using the Hartree-Fock (HF) and density functional theory (DFT)/B3LYP methods and 6-311++G(d,p) as a basis set. The fundamental vibrations were assigned on the basis of the total energy distribution (TED) of the vibrational modes, calculated with VEDA program. Comparison of the observed fundamental vibrational frequencies of 3-TCA with calculated results by HF and DFT methods indicates that B3LYP is better to HF method for molecular vibrational problems. The difference between the observed and scaled wavenumber values is very small. The theoretically predicted FT-IR and FT-Raman spectra of the title compound have been constructed. A study on the Mulliken atomic charges, the electronic properties were performed by time-dependent DFT (TD-DFT) approach, frontier molecular orbitals (HOMO-LUMO), molecular electrostatic potential (MEP) and thermodynamic properties have been performed. The electric dipole moment (μ) and the first hyperpolarizability (β) values of the investigated molecule have been also computed.

Molecular structure, vibrational spectra, AIM, HOMO-LUMO, NBO, UV, first order hyperpolarizability, analysis of 3-thiophenecarboxylic acid monomer and dimer by Hartree-Fock and density functional theory.

PubMed

Issaoui, Noureddine; Ghalla, Houcine; Muthu, S; Flakus, H T; Oujia, Brahim

2015-02-05

In this work, the molecular structure, harmonic vibrational frequencies, UV, NBO and AIM of 3-thiophenecarboxilic acid (abbreviated as 3-TCA) monomer and dimer has been investigated. The FT-IR and FT-Raman spectra were recorded. The ground-state molecular geometry and vibrational frequencies have been calculated by using the Hartree-Fock (HF) and density functional theory (DFT)/B3LYP methods and 6-311++G(d,p) as a basis set. The fundamental vibrations were assigned on the basis of the total energy distribution (TED) of the vibrational modes, calculated with VEDA program. Comparison of the observed fundamental vibrational frequencies of 3-TCA with calculated results by HF and DFT methods indicates that B3LYP is better to HF method for molecular vibrational problems. The difference between the observed and scaled wavenumber values is very small. The theoretically predicted FT-IR and FT-Raman spectra of the title compound have been constructed. A study on the Mulliken atomic charges, the electronic properties were performed by time-dependent DFT (TD-DFT) approach, frontier molecular orbitals (HOMO-LUMO), molecular electrostatic potential (MEP) and thermodynamic properties have been performed. The electric dipole moment (μ) and the first hyperpolarizability (β) values of the investigated molecule have been also computed. Copyright © 2014 Elsevier B.V. All rights reserved.

Experimental (FT-IR, NMR and UV) and theoretical (M06-2X and DFT) investigation, and frequency estimation analyses on (E)-3-(4-bromo-5-methylthiophen-2-yl)acrylonitrile.

PubMed

Sert, Yusuf; Balakit, Asim A; Öztürk, Nuri; Ucun, Fatih; El-Hiti, Gamal A

2014-10-15

The spectroscopic properties of (E)-3-(4-bromo-5-methylthiophen-2-yl)acrylonitrile have been investigated by FT-IR, UV, (1)H and (13)C NMR techniques. The theoretical vibrational frequencies and optimized geometric parameters (bond lengths and angles) have been calculated using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr) and DFT/M06-2X (the highly parameterized, empirical exchange correlation function) quantum chemical methods with 6-311++G(d,p) basis set by Gaussian 03 software, for the first time. The assignments of the vibrational frequencies have been carried out by potential energy distribution (PED) analysis by using VEDA 4 software. The theoretical optimized geometric parameters and vibrational frequencies were in good agreement with the corresponding experimental data, and with the results in the literature. (1)H and (13)C NMR chemical shifts were calculated by using the gauge-invariant atomic orbital (GIAO) method. The electronic properties, such as excitation energies, oscillator strength wavelengths were performed by B3LYP methods. In addition, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energies and the other related molecular energy values have been calculated and depicted. Copyright © 2014 Elsevier B.V. All rights reserved.

Synthesis, single crystal X-ray, spectroscopic (FT-IR, UV-vis, fluorescence, 1H &13C NMR), computational (DFT/B3LYP) studies of some imidazole based picrates

NASA Astrophysics Data System (ADS)

Arockia doss, M.; Rajarajan, G.; Thanikachalam, V.; Selvanayagam, S.; Sridhar, B.

2018-04-01

2,4,5-triphenyl-1H-imidazol-3-ium picrate (1), 2-(4-fluorophenyl)-4,5-diphenyl-1H-imidazol-3-ium picrate (2), 2-(4-methylphenyl)-4,5-diphenyl-1H-imidazol-3-ium picrate (3) were synthesised. These compounds 1-3 were characterized by elemental, FT-IR, 1H NMR and 13C NMR analyses. The structure of compound 3 was further confirmed by single crystal X-ray diffraction. The studies reveal that the molecule is associated with weak Nsbnd H⋯O and Csbnd H⋯N and van der Waals interactions which are responsible for the formation and strengthening of supramolecular assembly. The nature of the interactions and their importance are explored using the Hirshfeld surface method. The physicochemical properties of the compounds 1-3 were evaluated by UV-vis spectroscopy, fluorescence spectroscopy, and thermogravimetric analysis. According to thermal data the salts possess excellent thermal stabilities with decomposition temperatures ranging from 220 to 280 °C. Second-harmonic generation (SHG) results exposed that the picrates 1-3 were about 1.13-1.50 times greater than potassium dihydrogen phosphate (KDP). Here we also used Density functional theory (DFT) calculations in order to investigate the opto-electronic properties. The obtained theoretical results validate with available experimental data.

Structural analysis of the antimalarial drug halofantrine by means of Raman spectroscopy and density functional theory calculations

NASA Astrophysics Data System (ADS)

Frosch, Torsten; Popp, Jürgen

2010-07-01

The structure of the antimalarial drug halofantrine is analyzed by means of density functional theory (DFT) calculations, IR, and Raman spectroscopy. Strong, selective enhancements of the Raman bands of halofantrine at 1621 and 1590 cm-1 are discovered by means of UV resonance Raman spectroscopy with excitation wavelength λexc=244 nm. These signal enhancements can be exploited for a localization of small concentrations of halofantrine in a biological environment. The Raman spectrum of halofantrine is calculated by means of DFT calculations [B3LYP/6-311+G(d,p)]. The calculation is very useful for a thorough mode assignment of the Raman bands of halofantrine. The strong bands at 1621 and 1590 cm-1 in the UV Raman spectrum are assigned to combined C=C stretching vibrations in the phenanthrene ring of halofantrine. These bands are considered as putative marker bands for ππ interactions with the biological target molecules. The calculation of the electron density demonstrates a strong distribution across the phenanthrene ring of halofantrine, besides the electron withdrawing effect of the Cl and CF3 substituents. This strong and even electron density distribution supports the hypothesis of ππ stacking as a possible mode of action of halofantrine. Complementary IR spectroscopy is performed for an investigation of vibrations of polar functional groups of the halofantrine molecule.

Structural, optical and dielectric properties of Ce0.9Nd0.1O1.95 nanocrystalline oxygen ion conductors: Effect of sintering temperature

NASA Astrophysics Data System (ADS)

Anirban, Sk.; Dutta, A.

2015-01-01

Neodymium doped nanocrystalline ceria [Ce0.9Nd0.1O1.95] was prepared through citrate auto-ignition method. The prepared samples were sintered at five different temperatures starting from 400 °C up to 1200 °C. Rietveld's powder structure refinement analysis of XRD data confirmed the single phase cubic fluorite structure of the prepared samples with space group Fm 3 barm and the obtained particle size and lattice parameter values were found to vary with sintering temperature from 6.68 nm to 39.51 nm and from 5.39077 Å to 5.42317 Å respectively. The optical properties were studied using FT-IR and UV-vis absorption spectra. The FT-IR spectra confirm the presence of functional groups and chemical bonding in the material. The optical band gap was calculated from UV-vis spectra and its value was found to decrease from 3.70 eV to 2.46 eV with increase in sintering temperature. The dc conductivity was found to be thermally activated and decreased with increase in sintering temperature. The nature of impedance spectra reveals the presence of both grain and grain boundary effect. The tangent loss exhibited the presence of relaxation peaks due to the presence of defect pair in the synthesized samples.

Deep 1.1 mm-wavelength imaging of the GOODS-S field by AzTEC/ASTE - II. Redshift distribution and nature of the submillimetre galaxy population

NASA Astrophysics Data System (ADS)

Yun, Min S.; Scott, K. S.; Guo, Yicheng; Aretxaga, I.; Giavalisco, M.; Austermann, J. E.; Capak, P.; Chen, Yuxi; Ezawa, H.; Hatsukade, B.; Hughes, D. H.; Iono, D.; Johnson, S.; Kawabe, R.; Kohno, K.; Lowenthal, J.; Miller, N.; Morrison, G.; Oshima, T.; Perera, T. A.; Salvato, M.; Silverman, J.; Tamura, Y.; Williams, C. C.; Wilson, G. W.

2012-02-01

We report the results of the counterpart identification and a detailed analysis of the physical properties of the 48 sources discovered in our deep 1.1-mm wavelength imaging survey of the Great Observatories Origins Deep Survey-South (GOODS-S) field using the AzTEC instrument on the Atacama Submillimeter Telescope Experiment. One or more robust or tentative counterpart candidate is found for 27 and 14 AzTEC sources, respectively, by employing deep radio continuum, Spitzer/Multiband Imaging Photometer for Spitzer and Infrared Array Camera, and Large APEX Bolometer Camera 870 μm data. Five of the sources (10 per cent) have two robust counterparts each, supporting the idea that these galaxies are strongly clustered and/or heavily confused. Photometric redshifts and star formation rates (SFRs) are derived by analysing ultraviolet(UV)-to-optical and infrared(IR)-to-radio spectral energy distributions (SEDs). The median redshift of zmed˜ 2.6 is similar to other earlier estimates, but we show that 80 per cent of the AzTEC-GOODS sources are at z≥ 2, with a significant high-redshift tail (20 per cent at z≥ 3.3). Rest-frame UV and optical properties of AzTEC sources are extremely diverse, spanning 10 mag in the i- and K-band photometry (a factor of 104 in flux density) with median values of i= 25.3 and K= 22.6 and a broad range of red colour (i-K= 0-6) with an average value of i-K≈ 3. These AzTEC sources are some of the most luminous galaxies in the rest-frame optical bands at z≥ 2, with inferred stellar masses M*= (1-30) × 1010 M⊙ and UV-derived SFRs of SFRUV≳ 101-3 M⊙ yr-1. The IR-derived SFR, 200-2000 M⊙ yr-1, is independent of z or M*. The resulting specific star formation rates, SSFR ≈ 1-100 Gyr-1, are 10-100 times higher than similar mass galaxies at z= 0, and they extend the previously observed rapid rise in the SSFR with redshift to z= 2-5. These galaxies have a SFR high enough to have built up their entire stellar mass within their Hubble time. We find only marginal evidence for an active galactic nucleus (AGN) contribution to the near-IR and mid-IR SEDs, even among the X-ray detected sources, and the derived M* and SFR show little dependence on the presence of an X-ray bright AGN.

Corrosion Chemistry in Inhibited HDA.

DTIC Science & Technology

1980-11-30

mg HF. 200 B.1 Teflon PFA Reactor 201 (xviii) .. .. - i LIST OF MICROGRAPHS Micrograph Follows Page 4.1 A1/HDA x 1,000 80 4.2 A1/0.4 Wt % PF5 x 2,000...Ethylene Propylene copolymer Teflon PTFE Polytetrafluoroethylene Teflon PFA Perfluoroalkoxy fluorocarbon resin Spectroscopy IR (ir) Infra-red UV...fluoroplastic apparatus (to avoid any possible contamination by the reaction products of HF with glass). Iron powder (0.3g) was placed in a PFA screw-cap

Influence of IR radiation on the carotenoid content in human skin

NASA Astrophysics Data System (ADS)

Darvin, M. E.; Zastrov, L.; Gonchukov, S. A.; Lademann, J.

2009-12-01

It is shown that the infrared irradiation decreases the content of β-carotene and lycopene carotenoids in human skin. A decrease in the content of β-carotene and lycopene may indicate that the IR radiation, as well as the UV radiation, is capable of forming free radicals in human skin. The investigations were performed in vivo using the technique of resonance Raman scattering developed by us for the noninvasive determination of antioxidant potential in skin.

The use of FT-IR reflection-absorbance spectroscopy to study photochemical degradation of polymeric coatings on mirrors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Webb, J.D.; Chughtai, A.R.; Czanderna, A.W.

1981-10-01

A technique is presented for in situ study of degradative changes in polymeric coatings on metallic substrates. The technique uses a controlled environment chamber in conjunction with a Fourier-transform infrared (FT-IR) spectrophotometer. The chamber design permits collection of IR reflection-absorbance spectra from a sample undergoing exposure to controlled ultraviolet (UV) radiation, gas mixtures, and temperatures. Initial data presented confirm the ability of the technique to provide information regarding the bulk photochemistry of bisphenol-A polycarbonate coatings on gold and aluminum substrates. Refinements of this technique should allow a detailed kinetic study of degradative reactions at the polymer/metal interface.

Use of FT-IR reflection-absorbance spectroscopy to study photochemical degradation of polymeric coatings on mirrors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Webb, J D; Schissel, P; Czanderna, A W

1981-01-01

A technique is presented for in situ study of degradative changes in polymeric coatings on metallic substrates. The technique uses a controlled environment chamber in conjunction with a Fourier-transform infrared (FT-IR) spectrophotometer. The chamber design permits collection of IR reflection-absorbance spectra from a sample undergoing exposure to controlled ultraviolet (uv) radiation, gas mixtures, and temperatures. Initial data presented confirm the ability of the technique to provide information regarding the bulk photochemistry of bisphenol-A polycarbonate coatings on gold and aluminum substrates. Refinements of this technique should allow a detailed kinetic study of degradative reactions at the polymer/metal interface.

Time-Resolved IR-Absorption Spectroscopy of Hot-Electron Dynamics in Satellite and Upper Conduction Bands in GaP

NASA Technical Reports Server (NTRS)

Cavicchia, M. A.; Alfano, R. R.

1995-01-01

The relaxation dynamics of hot electrons in the X6 and X7 satellite and upper conduction bands in GaP was directly measured by femtosecond UV-pump-IR-probe absorption spectroscopy. From a fit to the induced IR-absorption spectra the dominant scattering mechanism giving rise to the absorption at early delay times was determined to be intervalley scattering of electrons out of the X7 upper conduction-band valley. For long delay times the dominant scattering mechanism is electron-hole scattering. Electron transport dynamics of the upper conduction band of GaP has been time resolved.

Magnetic coronae and circumstellar disks - new insights from the Coordinated Synoptic Investigation of NGC2264 (CSI-NGC2264)

NASA Astrophysics Data System (ADS)

Flaccomio, E.

2014-07-01

Proto-planetary disks are affected by radiative and magnetic interactions with the central object. X-ray/UV coronal and accretion-shock emission may drive gas ionization and heating and, consequently, photo-evaporation and disk dispersal. The magnetosphere connecting the star and inner disk mediates mass and angular momentum exchanges and modifies the disk structure. These interconnected processes are highly dynamic and involve material emitting in different bands: the inner disk dust (mIR), the stellar photosphere (optical), accretion shocks (UV/X-rays), and coronae (X-rays). I will present selected results form the Coordinated Synoptic Investigation of NGC2264 (CSI-NGC2264), an unprecedented multi-wavelength month-long observing campaign of the NGC2264 region. Three space telescopes (Spitzer, CoRoT, and Chandra) simultaneously monitored a rich sample of ~3Myr old stars in the mIR, optical, and X-ray bands, providing new insights on the dynamics of the respective emitting regions and their interactions. First, I will discuss magnetic flares: for the first time we observe the heating phase (in the optical), the decay (in X-rays), and, possibly, the disk response to the flare (in the mIR). I will then focus on the longer time-scale relation between X-ray (coronal) and optical (photospheric)/mIR(disk) emission, with particular reference to the obscuration of coronal plasma by temporally varying disk structures.

Nanocrystalline semiconductor doped rare earth oxide for the photocatalytic degradation studies on Acid Blue 113: A di-azo compound under UV slurry photoreactor.

PubMed

Suganya Josephine, G A; Mary Nisha, U; Meenakshi, G; Sivasamy, A

2015-11-01

Preventive measures for the control of environmental pollution and its remediation has received much interest in recent years due to the world-wide increase in the contamination of water bodies. Contributions of these harmful effluents are caused by the leather processing, pharmaceutical, cosmetic, textile, agricultural and other chemical industries. Nowadays, advanced oxidation processes considered to be better option for the complete destruction of organic contaminants in water and wastewater. Acid Blue 113 is a most widely used di-azo compound in leather, textile, dying and food industry as a color rending compound. In the present study, we have reported the photo catalytic degradation of Acid Blue 113 using a nanocrystalline semiconductor doped rare earth oxide as a photo catalyst under UV light irradiation. The photocatalyst was prepared by a simple precipitation technique and were characterized by XRD, FT-IR, UV-DRS and FE-SEM analysis. The experimental results proved that the prepared photo catalyst was nanocrystalline and highly active in the UV region. The UV-DRS results showed the band gap energy was 3.15eV for the prepared photo catalyst. The photodegradation efficiency was analyzed by various experimental parameters such as pH, catalyst dosage, variation of substrate concentration and effect of electrolyte addition. The photo degradation process followed a pseudo first order kinetics and was continuously monitored by UV-visible spectrophotometer. The experimental results proved the efficacy of the nanocrystalline zinc oxide doped dysprosium oxide which are highly active under UV light irradiations. It is also suggested that the prepared material would find wider applications in environmental remediation technologies to remove the carcinogenic and toxic moieties present in the industrial effluents. Copyright © 2015 Elsevier Inc. All rights reserved.

Distribution and nature of UV absorbers on Trition's surface

NASA Technical Reports Server (NTRS)

Stern, S. Alan

1995-01-01

Substantial evidence suggests that a UV (ultraviolet) Spectrally Absorbing Material (UV-SAM) exists on Triton's surface. This evidence is found in the positive slope in Triton's spectrum from the UV to the near-IR, and the increasing contrast in Triton's light curve in the blue and UV. Although it is now widely-thought that UV-SAM's exist on Triton, little is known about their distribution and spectral properties. The goal of this NDAP Project is to determine the spatial distribution and geological context of the UV-SAM material. We hope to determine if UV-SAM's on Triton are correlated with geologic wind streaks, craters, calderas, geomorphic/topographic units, regions containing (or lacking) volatile frosts, or some other process (e.g., magnetospheric interactions). Once the location and distribution of UV-SAM's has been determined, further constraints on their composition can be made by analyzing the spectrographic data set. To accomplish these goals, various data sets will be used, including Voyager 2 UV and visible images of Triton's surface, IUE and HST spectra of Triton, and a geologic map of the surface based on Voyager 2 and spectrophotometric data. The results of this research will be published in the planetary science literature.

Distribution and nature of UV absorbers on Triton's surface

NASA Technical Reports Server (NTRS)

Stern, S. Alan

1995-01-01

Substantial evidence suggests that a UV spectrally Absorbing Material (UV-SAM) exists on Triton's surface. This evidence is found in the positive slope in Triton's spectrum from the UV to the near-IR, and the increasing contrast in Triton's light curve in the blue and UV. Although it is now widely-thought that UV-SAMs exist on Triton, little is known about their distribution and spectral properties. The goal of this NDAP Project is to determine the spatial distribution and geological context of the UV-SaM material. We hope to determine if UV-SAMs on Triton are correlated with geologic wind streaks, craters, calderas, geomorphic/topographic units, regions containing (or lacking) volatile frosts, or some other process (e.g., magnetospheric interactions). Once the location and distribution of UV-SAMs has been determined, further constraints on their composition cable made by analyzing the spectrographic data set. To accomplish these goals, various data sets will be used, including Voyager 2 UV and visible images of Triton's surface, IUE and HST spectra of Triton, and a geologic map of the surface based on voyager 2 and spectrophotometric data. The results of this research will be published in the planetary science literature.

Distribution and nature of UV absorbers on Triton's surface

NASA Technical Reports Server (NTRS)

Stern, S. Alan

1994-01-01

Substantial evidence suggests that a UV Spectrally Absorbing Material (UV-SAM) exists on Triton's surface. This evidence is found in the positive slope in Triton's spectrum from the UV to the near-IR, and the increasing contrast in Triton's light curve in the blue and UV. Although it is now widely-thought that UV-SAM's exist on Triton, little is known about their distribution and spectral properties. The goal of this NDAP Project is to determine the spatial distribution and geological context of the UV-SAM material. We hope to determine if UV-SAM's on Triton are correlated with geologic wind streaks, craters, calderas, geomorphic/topographic units, regions containing (or lacking) volatile frosts, or some other process (e.g., magnetospheric interactions). Once the location and distribution of UV-SAM's has been determined, further constraints on their composition can be made by analyzing the spectrographic data set. To accomplish these goals, various data sets will be used, including Voyager 2 UV and visible images of Triton's surface, IUE and HST spectra of Triton, and a geologic map of the surface based on Voyager 2 and spectrophotometric data. The results of this research will be published in the planetary science literature.

GALAXY EVOLUTION AT HIGH REDSHIFT: OBSCURED STAR FORMATION, GRB RATES, COSMIC REIONIZATION, AND MISSING SATELLITES

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lapi, A.; Mancuso, C.; Celotti, A.

We provide a holistic view of galaxy evolution at high redshifts z ≳ 4, which incorporates the constraints from various astrophysical/cosmological probes, including the estimate of the cosmic star formation rate (SFR) density from UV/IR surveys and long gamma-ray burst (GRBs) rates, the cosmic reionization history following the latest Planck measurements, and the missing satellites issue. We achieve this goal in a model-independent way by exploiting the SFR functions derived by Mancuso et al. on the basis of an educated extrapolation of the latest UV/far-IR data from HST / Herschel , and already tested against a number of independent observables.more » Our SFR functions integrated down to a UV magnitude limit M {sub UV} ≲ −13 (or SFR limit around 10{sup −2} M {sub ⊙} yr{sup −1}) produce a cosmic SFR density in excellent agreement with recent determinations from IR surveys and, taking into account a metallicity ceiling Z ≲ Z {sub ⊙}/2, with the estimates from long GRB rates. They also yield a cosmic reionization history consistent with that implied by the recent measurements of the Planck mission of the electron scattering optical depth τ {sub es} ≈ 0.058; remarkably, this result is obtained under a conceivable assumption regarding the average value f {sub esc} ≈ 0.1 of the escape fraction for ionizing photons. We demonstrate via the abundance-matching technique that the above constraints concurrently imply galaxy formation becoming inefficient within dark matter halos of mass below a few 10{sup 8} M {sub ⊙}; pleasingly, such a limit is also required so as not to run into the missing satellites issue. Finally, we predict a downturn of the Galaxy luminosity function faintward of M {sub UV} ≲ −12, and stress that its detailed shape, to be plausibly probed in the near future by the JWST , will be extremely informative on the astrophysics of galaxy formation in small halos, or even on the microscopic nature of the dark matter.« less

Effects of UV-B radiation on the isoflavone accumulation and physiological-biochemical changes of soybean during germination: Physiological-biochemical change of germinated soybean induced by UV-B.

PubMed

Ma, Meng; Wang, Pei; Yang, Runqiang; Gu, Zhenxin

2018-06-01

In this study, the effects of UV-B radiation on the isoflavones accumulation, physiological and nutritional quality, water status, and characteristics of proteins in germinated soybeans were investigated. The results showed that isoflavones content in soybeans increased with appropriate intensity and time of UV-B radiation and decreased with excessive treatment. Fresh weight, length, free amino acids, reducing sugar contents and bulk water (T 23 ) in germinated soybeans decreased with increasing radiation time, indicating that UV-B inhibited the growth and nutrients metabolism of soybean during germination. Cell damage was detected in germinated soybeans with excessive UV-B radiation, as shown by the black spots in cotyledons and the increased intercellular water determined by LF-NMR. Germination resulted in an increase in random coil structures, while UV-B radiation induced no obvious changes in FT-IR spectrum and protein conformation of soybeans. Both UV-B radiation and germination caused the increase in soluble proteins, especially in 1.0-75.0 kDa fraction. Copyright © 2018 Elsevier Ltd. All rights reserved.

Synthesis of ZnSe and ZnSe:Cu quantum dots by a room temperature photochemical (UV-assisted) approach using Na2 SeO3 as Se source and investigating optical properties.

PubMed

Khafajeh, R; Molaei, M; Karimipour, M

2017-06-01

In this study, ZnSe and ZnSe:Cu quantum dots (QDs) were synthesized using Na 2 SeO 3 as the Se source by a rapid and room temperature photochemical (UV-assisted) approach. Thioglycolic acid (TGA) was employed as the capping agent and UV illumination activated the chemical reactions. Synthesized QDs were successfully characterized using X-ray diffraction (XRD), transmission electron microscopy (TEM), photoluminescence (PL) and UV-visible (UV-vis) spectroscopy, Fourier transform-infrared (FT-IR), and energy dispersive X-ray spectroscopy (EDX). XRD analysis demonstrated the cubic zinc blend phase QDs. TEM images indicated that round-shaped particles were formed, most of which had a diameter of about 4 nm. The band gap of the ZnSe QDs was higher than that for ZnSe in bulk. PL spectra indicated an emission with three peaks related to the excitonic, surface trap states and deep level (DL) states. The band gap and QD emission were tunable only by UV illumination time during synthesis. ZnSe:Cu showed green emission due to transition of electrons from the Conduction band (CB) or surface trap states to the 2 T 2 acceptor levels of Cu 2 + . The emission was increased by increasing the Cu 2 + ion concentration, such that the optimal value of PL intensity was obtained for the nominal mole ratio of Cu:Zn 1.5%. Copyright © 2016 John Wiley & Sons, Ltd.

Structural, spectral and birefringence studies of semiorganic nonlinear optical single crystal: Calcium5-sulfosalicylate

NASA Astrophysics Data System (ADS)

Shalini, D.; Kalainathan, S.; Ambika, V. Revathi; Hema, N.; Jayalakshmi, D.

2017-11-01

Semi-organic nonlinear optical crystal Calcium5-Sulfosalicylate (CA5SS) was grown by slow evaporation solution growth technique. The cell parameters and molecular structure of the grown crystal were studied by single crystal x-ray diffraction analysis. The presence of various functional groups of the grown crystal was confirmed using Fourier transform infrared (FT-IR), Fourier transform Raman (FT-Raman) analysis. UV-Visible spectrum shows that CA5SS crystals have high transmittance in the range of 330-900 nm. The refractive index, birefringence and transient photoluminescence properties of the grown crystal were analyzed. The frequency doubling of the grown crystal (CA5SS) were studied and compared with that of KDP.

Synthesis and characterization of copper complexes of Schiff base derived from isatin and salicylic hydrazide

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lekshmy, R. K., E-mail: lekshmyulloor@gmail.com, E-mail: tharapradeepkumar@yahoo.com; Thara, G. S., E-mail: lekshmyulloor@gmail.com, E-mail: tharapradeepkumar@yahoo.com

A series of novel metal complexes of Schiff base have been prepared by the interaction of Cu(II) with isatin salicylic hydrazide. All the new compounds were characterized by elemental analysis, conductance measurement, magnetic moment determination, IR, UV, NMR, Mass and EPR spectral studies, thermal studies and microbial activities. The results indicate that the ligand acts as a tridentate chelating ligand coordinating through nitrogen and oxygen atoms. The ligand and complexes show inactive against Escherichia coli and active against Staphylococcus aureus and B.substilis. By analyzing the results of spectral, thermal and elemental analysis square planar geometry is proposed for all themore » complexes.« less

Synthesis, crystal structures, molecular docking and urease inhibition studies of Ni(II) and Cu(II) Schiff base complexes

NASA Astrophysics Data System (ADS)

Sangeeta, S.; Ahmad, K.; Noorussabah, N.; Bharti, S.; Mishra, M. K.; Sharma, S. R.; Choudhary, M.

2018-03-01

[Ni(L)2] 1 and [Cu(L)2] 2 [HL = 2-((E)-(2-methoxyphenylimino)methyl)-4,6-dichlorophenol] Schiff base complexes have been successfully synthesized and were characterized by FT-IR, UV-Vis, fluorescence spectroscopy and thermogravimetric analysis. The crystal structures of the two complexes were determined through X-ray crystallography. Its inhibitory activity against Helicobacter pylori urease was evaluated in vitro and showed strong inhibitory activity against H. pylori urease compared with acetohydroxamic acid (IC50 = 42.12 μmolL-1), which is a positive reference. A docking analysis using the AutoDock 4.0 program could explain the inhibitory activity of the complex against urease.

Estimating the Star Formation Rate at 1 kpc Scales in nearby Galaxies

NASA Astrophysics Data System (ADS)

Leroy, Adam K.; Bigiel, Frank; de Blok, W. J. G.; Boissier, Samuel; Bolatto, Alberto; Brinks, Elias; Madore, Barry; Munoz-Mateos, Juan-Carlos; Murphy, Eric; Sandstrom, Karin; Schruba, Andreas; Walter, Fabian

2012-07-01

Using combinations of Hα, ultraviolet (UV), and infrared (IR) emission, we estimate the star formation rate (SFR) surface density, ΣSFR, at 1 kpc resolution for 30 disk galaxies that are targets of the IRAM HERACLES CO survey. We present a new physically motivated IR spectral-energy-distribution-based approach to account for possible contributions to 24 μm emission not associated with recent star formation. Considering a variety of "reference" SFRs from the literature, we revisit the calibration of the 24 μm term in hybrid (UV+IR or Hα+IR) tracers. We show that the overall calibration of this term remains uncertain at the factor of two level because of the lack of wide-field, robust reference SFR estimates. Within this uncertainty, published calibrations represent a reasonable starting point for 1 kpc-wide areas of star-forming disk galaxies, but we re-derive and refine the calibration of the IR term in these tracers to match our resolution and approach to 24 μm emission. We compare a large suite of ΣSFR estimates and find that above ΣSFR ~ 10-3 M ⊙ yr-1 kpc-2 the systematic differences among tracers are less than a factor of two across two orders of magnitude dynamic range. We caution that methodology and data both become serious issues below this level. We note from simple model considerations that when focusing on a part of a galaxy dominated by a single stellar population, the intrinsic uncertainty in Hα- and FUV-based SFRs is ~0.3 and ~0.5 dex.

Lighthouse in the dust: infrared echoes of periodic emission from massive black hole binaries★

NASA Astrophysics Data System (ADS)

D'Orazio, Daniel J.; Haiman, Zoltán

2017-09-01

The optical and UV emission from sub-parsec massive black hole binaries (MBHBs) in active galactic nuclei (AGNs) is believed to vary periodically, on time-scales comparable to the binary's orbital time. If driven by accretion rate fluctuations, the variability could be isotropic. If dominated by relativistic Doppler modulation, the variability should instead be anisotropic, resembling a rotating forward-beamed lighthouse. We consider the infrared (IR) reverberation of either type of periodic emission by pc-scale circumbinary dust tori. We predict the phase and amplitude of IR variability as a function of the ratio of dust light crossing time to the source variability period, and of the torus inclination and opening angle. We enumerate several differences between the isotropic and anisotropic cases. Interestingly, for a nearly face-on binary with an inclined dust torus, the Doppler boost can produce IR variability without any observable optical/UV variability. Such orphan-IR variability would have been missed in optical searches for periodic AGNs. We apply our models to time-domain WISE IR data from the MBHB candidate PG 1302-102 and find consistency with dust reverberation by both isotropically emitting and Doppler-boosted sources in the shorter wavelength W1-W2 (2.8 → 5.3 μm) bands. We constrain the dust torus to be thin (aspect ratio ˜ 0.1), with an inner radius at 1-5 pc. More generally, our dust-echo models will aid in identifying new MBHB candidates, determining their nature and constraining the physical properties of MBHBs and their dust tori.

Synthesis, characterization, crystal structure and DNA-binding studies of transition metal hydrazone complexes

NASA Astrophysics Data System (ADS)

Kanchanadevi, S.; Parveen, S.; Mahalingam, V.

2018-04-01

Three new complexes containing salicylaldazine (HL) ligand were synthesised by reacting suitable precursor complex [MCl2(PPh3)2] with the ligand (where M = Cu(II) or Ni(II) or Co(II)). The new complexes were characterised by various spectral studies such as IR, UV-Vis,1H NMR,EPR,fluorescence and elemental analyses. The binding modes of the complexes with HS-DNA have been studied by UV-Vis absorption titration. Binding of the complexes with bovine serum albumin (BSA) protein has been investigated using UV-visible, fluorescence and synchronous fluorescence spectroscopic methods. Redox behaviour of the complexes has been investigated by cyclic voltammetry.

Analysis of Flavonoid in Medicinal Plant Extract Using Infrared Spectroscopy and Chemometrics

PubMed Central

Retnaningtyas, Yuni; Nuri; Lukman, Hilmia

2016-01-01

Infrared (IR) spectroscopy combined with chemometrics has been developed for simple analysis of flavonoid in the medicinal plant extract. Flavonoid was extracted from medicinal plant leaves by ultrasonication and maceration. IR spectra of selected medicinal plant extract were correlated with flavonoid content using chemometrics. The chemometric method used for calibration analysis was Partial Last Square (PLS) and the methods used for classification analysis were Linear Discriminant Analysis (LDA), Soft Independent Modelling of Class Analogies (SIMCA), and Support Vector Machines (SVM). In this study, the calibration of NIR model that showed best calibration with R 2 and RMSEC value was 0.9916499 and 2.1521897, respectively, while the accuracy of all classification models (LDA, SIMCA, and SVM) was 100%. R 2 and RMSEC of calibration of FTIR model were 0.8653689 and 8.8958149, respectively, while the accuracy of LDA, SIMCA, and SVM was 86.0%, 91.2%, and 77.3%, respectively. PLS and LDA of NIR models were further used to predict unknown flavonoid content in commercial samples. Using these models, the significance of flavonoid content that has been measured by NIR and UV-Vis spectrophotometry was evaluated with paired samples t-test. The flavonoid content that has been measured with both methods gave no significant difference. PMID:27529051

In situ hydrothermal syntheses, structures and photoluminescent properties of four novel metal-organic frameworks constructed by lanthanide (Ln=Ce(III), Pr(III), Eu(III)) and Cu(I) metals with flexible dicarboxylate acids and piperazine-based ligands

NASA Astrophysics Data System (ADS)

Ay, Burak; Karaca, Serkan; Yildiz, Emel; Lopez, Valerie; Nanao, Max H.; Zubieta, Jon

2016-01-01

Four novel metal-organic frameworks,[Cu2Cl2(pyrz)]n (1) and (H2pip)n[Ln2(pydc)4(H2O)2]n (Ln=Ce (2), Pr (3) and Eu (4), H2pzdc=2,3-pyrazinedicarboxylic acid, pyrz=pyrazine, H2pydc=2,6-pyridinedicarboxylic acid, H2pip=piperazine) have been synthesized under hydrothermal conditions and characterized by the elemental analysis, ICP, Far IR (FIR), FT-IR spectra, TGA, single crystal X-ray diffraction analysis and powder X-ray diffraction (PXRD). Compound 1 is two-dimensional containing Cl-Cu-Cl sites, while the lanthanide complexes contain one-dimensional infinite Ln-O-Ln chains. All the complexes show high thermal stability. The complexes 1-3 exhibit luminescence emission bands at 584, 598 and 614 nm at room temperature when excited at 300 nm. Complex 4 exhibits bright red solid-state phosphorescence upon exposure to UV radiation at room temperature.

[A rare case of infant poisoning due to accidental administration of 1,2,3-triketohydrinden hydrate (ninhydrin)].

PubMed

Polak, Piotr; Sołtyszewski, Ireneusz; Niemcunowicz-Janica, Anna; Siwińska-Ziółkowska, Agnieszka; Widecka-Deptuch, Emilia; Lukasik, Marcin; Janica, Jerzy

2007-01-01

The paper presents a case of medical malpractice during the test for phenylketonuria. The authors analyzed all documents collected in the course of the investigation of infant poisoning due to accidental administration of ninhydrin. The medical assessment was based on an extensive review of the case history, as well as on spectroscopy (FT-IR), chromatography and chemical analysis findings that allowed for confirming the presence of the toxic substance in the evidence material collected during the initial investigation. The obtained results confirmed the presence of ninhydrin in the tea cup and in the teaspoon, which were used to prepare the diagnostic medium. No ninhydrin was found in other investigated materials. The employment of routine research methods, including GC-MS, FT-IR and UV-VIS, allowed for detection and identification of the pure chemical form of ninhydrin, as well as its color complex with amino acids. The detailed case analysis, as well as the variability of extensive evidence material collected during the investigation allowed for determining the identity of persons responsible for accidental administration of the poisoning substance to the infant.

Functional renormalization group analysis of tensorial group field theories on Rd

NASA Astrophysics Data System (ADS)

Geloun, Joseph Ben; Martini, Riccardo; Oriti, Daniele

2016-07-01

Rank-d tensorial group field theories are quantum field theories (QFTs) defined on a group manifold G×d , which represent a nonlocal generalization of standard QFT and a candidate formalism for quantum gravity, since, when endowed with appropriate data, they can be interpreted as defining a field theoretic description of the fundamental building blocks of quantum spacetime. Their renormalization analysis is crucial both for establishing their consistency as quantum field theories and for studying the emergence of continuum spacetime and geometry from them. In this paper, we study the renormalization group flow of two simple classes of tensorial group field theories (TGFTs), defined for the group G =R for arbitrary rank, both without and with gauge invariance conditions, by means of functional renormalization group techniques. The issue of IR divergences is tackled by the definition of a proper thermodynamic limit for TGFTs. We map the phase diagram of such models, in a simple truncation, and identify both UV and IR fixed points of the RG flow. Encouragingly, for all the models we study, we find evidence for the existence of a phase transition of condensation type.

Effects on structural, optical, and magnetic properties of pure and Sr-substituted MgFe2O4 nanoparticles at different calcination temperatures

NASA Astrophysics Data System (ADS)

Loganathan, A.; Kumar, K.

2016-06-01

In the present work, pure and Sr2+ ions substituted Mg ferrite nanoparticles (NPs) had been prepared by co-precipitation method and their structural, optical, and magnetic properties at different calcination temperatures were studied. On this purpose, thermo gravimetric and differential thermal analysis (TG-DTA), Fourier transform infrared spectroscopy (FT-IR), X-ray diffraction (XRD), scanning electron microscopy, UV-Visible diffused reflectance spectroscopy, impedance spectroscopy, and vibrating sample magnetometer were carried out. The exo- and endothermic processes of synthesized precursors were investigated by TG-DTA measurements. The structural properties of the obtained products were examined by XRD analysis and show that the synthesized NPs are in the cubic spinel structure. The existence of two bands around 578-583 and 430-436 cm-1 in FT-IR spectrum also confirmed the formation of spinel-structured ferrite NPs. The lattice constants and particle size are estimated using XRD data and found to be strongly dependent on calcination temperatures. The optical, electrical, and magnetic properties of ferrite compositions also investigated and found to be strongly dependant on calcination temperatures.

Evolution of cosmic star formation in the SCUBA-2 Cosmology Legacy Survey

NASA Astrophysics Data System (ADS)

Bourne, N.; Dunlop, J. S.; Merlin, E.; Parsa, S.; Schreiber, C.; Castellano, M.; Conselice, C. J.; Coppin, K. E. K.; Farrah, D.; Fontana, A.; Geach, J. E.; Halpern, M.; Knudsen, K. K.; Michałowski, M. J.; Mortlock, A.; Santini, P.; Scott, D.; Shu, X. W.; Simpson, C.; Simpson, J. M.; Smith, D. J. B.; van der Werf, P. P.

2017-05-01

We present a new exploration of the cosmic star formation history and dust obscuration in massive galaxies at redshifts 0.5 < z < 6. We utilize the deepest 450- and 850-μm imaging from SCUBA-2 CLS, covering 230 arcmin2 in the AEGIS, COSMOS and UDS fields, together with 100-250 μm imaging from Herschel. We demonstrate the capability of the t-phot deconfusion code to reach below the confusion limit, using multiwavelength prior catalogues from CANDELS/3D-HST. By combining IR and UV data, we measure the relationship between total star formation rate (SFR) and stellar mass up to z ˜ 5, indicating that UV-derived dust corrections underestimate the SFR in massive galaxies. We investigate the relationship between obscuration and the UV slope (the IRX-β relation) in our sample, which is similar to that of low-redshift starburst galaxies, although it deviates at high stellar masses. Our data provide new measurements of the total SFR density (SFRD) in M_{\\ast }>10^{10} M_{⊙} galaxies at 0.5 < z < 6. This is dominated by obscured star formation by a factor of >10. One third of this is accounted for by 450-μm-detected sources, while one-fifth is attributed to UV-luminous sources (brighter than L_UV^\\ast), although even these are largely obscured. By extrapolating our results to include all stellar masses, we estimate a total SFRD that is in good agreement with previous results from IR and UV data at z ≲ 3, and from UV-only data at z ˜ 5. The cosmic star formation history undergoes a transition at z ˜ 3-4, as predominantly unobscured growth in the early Universe is overtaken by obscured star formation, driven by the build-up of the most massive galaxies during the peak of cosmic assembly.

First observations of volcanic eruption clouds from L1 by DSCOVR/EPIC

NASA Astrophysics Data System (ADS)

Carn, S. A.; Krotkov, N. A.; Taylor, S.; Fisher, B. L.; Li, C.; Hughes, E. J.; Bhartia, P. K.; Prata, F.

2016-12-01

Volcanic emissions of sulfur dioxide (SO2) and ash have been measured by ultraviolet (UV) sensors on US and European polar-orbiting satellites since the late 1970s. Although successful, the main limitation of these UV observations from low-Earth orbit has been poor temporal resolution. Timeliness can be crucial when detecting hazardous volcanic eruption clouds that threaten aviation, and most operational geostationary satellites cannot detect SO2, a key tracer of volcanic plumes. In 2015, the launch of the Earth Polychromatic Imaging Camera (EPIC) aboard the Deep Space Climate Observatory (DSCOVR) provided the first opportunity to observe volcanic clouds from the L1 Lagrange point. EPIC is a 10-band spectroradiometer spanning UV to near-IR wavelengths with two UV channels sensitive to SO2, and a ground resolution of 25 km. The unique L1 vantage point provides continuous observations of the sunlit Earth disk, potentially offering multiple daily observations of volcanic SO2 and ash clouds in the EPIC field of view. When coupled with complementary retrievals from polar-orbiting UV and infrared (IR) sensors such as the Ozone Monitoring Instrument (OMI), the Ozone Mapping and Profiler Suite (OMPS), and the Atmospheric Infrared Sounder (AIRS), the increased observation frequency afforded by DSCOVR/EPIC will permit more timely volcanic eruption detection, improved trajectory modeling, and novel analyses of the temporal evolution of volcanic clouds. We demonstrate the sensitivity of EPIC UV radiances to volcanic clouds using examples from the first year of EPIC observations including the December 2015 paroxysmal eruption of Etna volcano (Italy). When combined with OMI and OMPS measurements, the EPIC SO2 data permit hourly tracking of the Etna eruption cloud as it drifts away from the volcano. We also describe ongoing efforts to adapt existing UV backscatter (BUV) algorithms to produce operational EPIC SO2 and Ash Index (AI) products.

Solution Structures of Highly Active Molecular Ir Water-Oxidation Catalysts from Density Functional Theory Combined with High-Energy X-ray Scattering and EXAFS Spectroscopy.

PubMed

Yang, Ke R; Matula, Adam J; Kwon, Gihan; Hong, Jiyun; Sheehan, Stafford W; Thomsen, Julianne M; Brudvig, Gary W; Crabtree, Robert H; Tiede, David M; Chen, Lin X; Batista, Victor S

2016-05-04

The solution structures of highly active Ir water-oxidation catalysts are elucidated by combining density functional theory, high-energy X-ray scattering (HEXS), and extended X-ray absorption fine structure (EXAFS) spectroscopy. We find that the catalysts are Ir dimers with mono-μ-O cores and terminal anionic ligands, generated in situ through partial oxidation of a common catalyst precursor. The proposed structures are supported by (1)H and (17)O NMR, EPR, resonance Raman and UV-vis spectra, electrophoresis, etc. Our findings are particularly valuable to understand the mechanism of water oxidation by highly reactive Ir catalysts. Importantly, our DFT-EXAFS-HEXS methodology provides a new in situ technique for characterization of active species in catalytic systems.

Environmental effects on an optical-UV-IR synthesis array

NASA Technical Reports Server (NTRS)

Johnson, Stewart W.; Taylor, G. Jeffrey; Wetzel, John P.

1992-01-01

The Moon offers a stable platform with excellent seeing conditions for the Lunar Optical-UV-IR Synthesis Array (LOUISA). Some troublesome aspects of the lunar environment will need to be overcome to realize the full potential of the Moon as an observatory site. Mitigation of negative effects of vacuum, thermal radiation, dust, and micrometeorite impact is feasible with careful engineering and operational planning. Shields against impact, dust, and solar radiation need to be developed. Means of restoring degraded surfaces are probably essential for optical and thermal control surfaces deployed in long-lifetime lunar facilities. Precursor missions should be planned to validate and enhance the understanding of the lunar environment (e.g., dust behavior without and with human presence and to determine environmental effects on surfaces and components. Precursor missions should generate data useful in establishing keepout zones around observatory facilities while rocket launches and landings, mining, and vehicular traffic could be detrimental to observatory operation.

Modification of the amorphous carbon films by the ns-laser irradiation

NASA Astrophysics Data System (ADS)

Grigonis, Alfonsas; Marcinauskas, Liutauras; Vinciunaite, Vinga; Raciukaitis, Gediminas

2011-10-01

The effect of a nanosecond laser irradiation of thin (60 and 145 nm) amorphous, diamond-like carbon films deposited on Si substrate by an ion beam deposition (IBD) from pure acetylene and acetylene/hydrogen (1:2) gas mixture was analyzed in this work. The films were irradiated with the infrared (IR) and ultraviolet (UV) radiation of the nanosecond Nd:YAG lasers working at the first (1.16 eV) and the third (3.48 eV) harmonics, using a multi-shot regime. The IR laser irradiation stimulated a minor increase in the fraction of sp2 bonds, causing a slight decrease in the hardness of the films and initiated SiC formation. Irradiation with the UV laser caused the formation of carbides and increased hydrogenization of the Si substrate and the fraction of sp2 sites. Spalliation and ablation were observed at a higher energy density and with a large number of laser pulses per spot.

Study of the interaction of deoxynivalenol with human serum albumin by spectroscopic technique and molecular modelling.

PubMed

Li, Yuqin; Wang, Hao; Jia, Baoxiu; Liu, Caihong; Liu, Ke; Qi, Yongxiu; Hu, Zhide

2013-01-01

The mechanism of interaction between deoxynivalenol (DON) and human serum albumin (HSA) was studied using spectroscopic methods including fluorescence spectra, UV-VIS, Fourier transform infrared (FT-IR) and circular dichroism (CD). The quenching mechanism was investigated in terms of the association constants, number of binding sites and basic thermodynamic parameters. The distance between the HSA donor and the acceptor DON was 2.80 nm as derived from fluorescence resonance energy transfer. The secondary structure compositions of free HSA and its DON complexes were estimated by the FT-IR spectra. Alteration of the secondary protein structure in the presence of DON was confirmed by UV-VIS and CD spectroscopy. Molecular modelling revealed that a DON-protein complex was stabilised by hydrophobic forces and hydrogen bonding. It was potentially useful for elucidating the toxigenicity of DON when combined with biomolecular function effect, transmembrane transport, toxicological testing and the other experiments.

IR-UV spectroscopy of jet-cooled 1-indanol: Restriction of the conformational space by hydration

NASA Astrophysics Data System (ADS)

Bouchet, Aude; Altnöder, Jonas; Broquier, Michel; Zehnacker, Anne

2014-11-01

The effect of hydration on a flexible amphiphilic molecule has been studied on the example of 1-hydroxyindan (1-indanol). Studies in jet-cooled conditions by means of resonance-enhanced two-photon ionization and IR-UV double resonance experiments show that the mono-hydrate 1-indanol(H2O) is formed in a dominant isomer, as well as the di-hydrate 1-indanol(H2O)2. 1-Indanol(H2O) favors a cooperative hydrogen bond pattern with -OH⋯O(H)-H⋯π topology, while 1-indanol(H2O)2 forms a cyclic hydrogen bond network with three OH⋯O interactions. The single conformation observed for the hydrates contrasts with the bare molecule which shows two dominant conformations, with the hydroxyl in axial or in equatorial position, respectively. Hydration therefore results in a restriction of the conformational space and conformational locking.

UV, visible, and near-IR reflectivity data for magnetic soils/rocks from Brazil

NASA Technical Reports Server (NTRS)

Vempati, R. K.; Morris, R. V.; Lauer, H. V., Jr.; Coey, J. M. D.

1991-01-01

The objective is to obtain UV, visible, and near-IR reflectivity spectra for several magnetic Brazilian soils/rocks and compare them to corresponding data for Mars to see if these materials satisfy both magnetic and spectral constraints for Mars. Selected physical properties of the magnetic Brazilian soils/rocks are presented. In general, the spectral features resulting from ferric crystal-field transitions are much better defined in the spectra of the magnetic Brazilian soils/rocks than in Martian spectral data. Presumably, this results from a relatively higher proportion of crystalline ferric oxides for the former. The apparent masking of the spectral signature of maghemite by hematite or goethite for the Brazilian samples implies the magnetic and spectral constraints for Mars can be decoupled. That is, maghemite may be present in magnetically-significant but optically-insignificant amounts compared to crystalline hematite.

Novel Iron-oxide Catalyzed CNT Formation on Semiconductor Silicon Nanowire

PubMed Central

Adam, Tijjani; U, Hashim

2014-01-01

An aqueous ferric nitrate nonahydrate (Fe(NO3)3.9H2O) and magnesium oxide (MgO) were mixed and deposited on silicon nanowires (SiNWs), the carbon nanotubes (CNTs) formed by the concentration of Fe3O4/MgO catalysts with the mole ratio set at 0.15:9.85 and 600°C had diameter between 15.23 to 90nm with high-density distribution of CNT while those with the mole ratio set at 0.45:9.55 and 730°C had diameter of 100 to 230nm. The UV/Vis/NIR and FT-IR spectroscopes clearly confirmed the presence of the silicon-CNTs hybrid structure. UV/Vis/NIR, FT-IR spectra and FESEM images confirmed the silicon-CNT structure exists with diameters ranging between 15-230nm. Thus, the study demonstrated cost effective method of silicon-CNT composite nanowire formation via Iron-oxide Catalyze synthesis. PMID:25237290

Storage ring two-color free-electron laser

DOE PAGES

Yan, J.; Hao, H.; Li, J. Y.; ...

2016-07-05

We report a systematic experimental study of a storage ring two-color free-electron laser (FEL) operating simultaneously in the infrared (IR) and ultraviolet (UV) wavelength regions. The two-color FEL lasing has been realized using a pair of dual-band high-reflectivity FEL mirrors with two different undulator configurations. We have demonstrated independent wavelength tuning in a wide range for each lasing color, as well as harmonically locked wavelength tuning when the UV lasing occurs at the second harmonic of the IR lasing. Precise power control of two-color lasing with good power stability has also been achieved. In addition, the impact of the degradationmore » of FEL mirrors on the two-color FEL operation is reported. Moreover, we have investigated the temporal structures of the two-color FEL beams, showing simultaneous two-color micropulses with their intensity modulations displayed as FEL macropulses.« less

An etiological study of phthalate self-contamination of spacecraft and contamination from their earthly environs

NASA Technical Reports Server (NTRS)

Gross, F. C.; Colony, J. A.

1972-01-01

Phthalates are very objectionable contaminants in space experiments because of their strong absorption in the UV and IR regions of the spectrum. Thus, even minute amounts of these compounds migrating to optical equipment, in test or space flight conditions, can seriously compromise the results of experiments by altering the sensitivity of the functional equipment. Volatility data of the phthalates and other plasticizers are presented in addition to UV spectra of ultrathin films of these same types of compounds. Sources of plasticizer contamination are revealed with special recognition given to di-2-ethylhexyl phthalate (DEHP), the single most ubiquitous plasticizer in use. A surprisingly large percentage of the outgassing condensates from vacuum testing of spacecraft contain DEHP as well as other plasticizers. IR and gas chromatography/mass spectroscopy methods were used to analyze samples from spacecraft. Methods for successful reduction of plasticizers and other contaminants are mentioned.

NASA astrophysics - Optical systems to explore the universe

NASA Technical Reports Server (NTRS)

Pellerin, C. J., Jr.; Stencel, R. E.

1983-01-01

Major and minor NASA astrophysical research efforts in the near-term are outlined, together with projections of direction for future projects. The Space Telescope is being readied for a 1986 launch and will feature an f/24, 2.4 m aperture, an MgF2 mirror with better than 1/60 wavelength accuracy and will be diffraction-limited in the UV. Pointing accuracy is designed to be 0.007 arcsec for 24 hr. Optical, spectrometric, and photometric equipment will be included. Around 1990, Shuttle-based missions will include an IR telescope and a subarcsec solar surface imaging device. A free-flying X-ray observatory (AXAF) is planned and will include a sensitivity that exceeds that of the HEAO-2 spacecraft by two orders of magnitude. Instruments are under development for higher resolution UV, gamma-ray, and IR studies. In-orbit interferometry is being studied and will depend on in-orbit assembly and servicing of stable structures with segmented optics.

Conformational reduction of DOPA in the gas phase studied by laser desorption supersonic jet laser spectroscopy.

PubMed

Ishiuchi, Shun-ichi; Mitsuda, Haruhiko; Asakawa, Toshiro; Miyazaki, Mitsuhiko; Fujii, Masaaki

2011-05-07

The conformational reduction in catecholamine neurotransmitters was studied by resonance enhanced multi photon ionization (REMPI), ultraviolet-ultraviolet (UV-UV) hole burning and infrared (IR) dip spectroscopy with applying a laser desorption supersonic jet technique to DOPA, which is one of the catecholamine neurotransmitters and has one more phenolic OH group than tyrosine. It is concluded that DOPA has a single observable conformer in the gas phase at low temperature. Quantum chemical calculations at several levels with or without the dispersion correction were also carried out to study stable conformations. From the comparison between the computational IR spectra and the experimental ones, the most stable structure was determined. It is strongly suggested that the conformational reduction is caused by electrostatic interactions, such as a dipole-dipole interaction, between the chain and OH groups. This journal is © the Owner Societies 2011

Synthesis, spectroscopy, X-ray crystallography, DFT calculations, DNA binding and molecular docking of a propargyl arms containing Schiff base.

PubMed

Balakrishnan, C; Subha, L; Neelakantan, M A; Mariappan, S S

2015-11-05

A propargyl arms containing Schiff base (L) was synthesized by the condensation of 1-[2-hydroxy-4-(prop-2-yn-1-yloxy)phenyl]ethanone with trans-1,2-diaminocyclohexane. The structure of L was characterized by IR, (1)H NMR, (13)C NMR and UV-Vis spectroscopy and by single crystal X-ray diffraction analysis. The UV-Visible spectral behavior of L in different solvents exhibits positive solvatochromism. Density functional calculation of the L in gas phase was performed by using DFT (B3LYP) method with 6-31G basis set. The computed vibrational frequencies and NMR signals of L were compared with the experimental data. Tautomeric stability study inferred that the enolimine is more stable than the ketoamine form. The charge delocalization has been analyzed using natural bond orbital (NBO) analysis. Electronic absorption and emission spectral studies were used to study the binding of L with CT-DNA. The molecular docking was done to identify the interaction of L with A-DNA and B-DNA. Copyright © 2015 Elsevier B.V. All rights reserved.

TiO2-PANI/Cork composite: A new floating photocatalyst for the treatment of organic pollutants under sunlight irradiation.

PubMed

Sboui, Mouheb; Nsib, Mohamed Faouzi; Rayes, Ali; Swaminathan, Meenakshisundaram; Houas, Ammar

2017-10-01

A novel photocatalyst based on TiO 2 -PANI composite supported on small pieces of cork has been reported. It was prepared by simple impregnation method of the polyaniline (PANI)-modified TiO 2 on cork. The TiO 2 -PANI/Cork catalyst shows the unique feature of floating on the water surface. The as-synthesized catalyst was characterized by X-ray diffraction (XRD), scanning electron micrograph (SEM), transmission electron microscopy (TEM), thermogravimetric analysis (TGA), Fourier transform infrared spectroscopy (FT-IR), UV-vis diffuse reflectance spectra (UV-vis DRS) and the Brunauer-Emmett-Teller (BET) surface area analysis. Characterization suggested the formation of anatase highly dispersed on the cork surface. The prepared floating photocatalyst showed high efficiency for the degradation of methyl orange dye and other organic pollutants under solar irradiation and constrained conditions, i.e., no-stirring and no-oxygenation. The TiO 2 -PANI/Cork floating photocatalyst can be reused for at least four consecutive times without significant decrease of the degradation efficiency. Copyright © 2017. Published by Elsevier B.V.

Facile synthesis, structural elucidation and spectral analysis of pyrrole 4-imidazole derivatives

NASA Astrophysics Data System (ADS)

Singh, R. N.; Rawat, Poonam; Baboo, Vikas

2015-12-01

In this work pyrrole 4-imidazole derivatives (3A-3D): benzimidazoles and pyrrole 4-imidazoline have been synthesized by condensation, cyclization and oxidation of ethyl 4-formyl-3,5-dimethyl-1H-pyrrole carboxylate and phenylene diamine derivatives/ethylene diamine. The structure of these biheterocyclic compounds have been derived by elemental and spectroscopic - IR, UV, MS, 1H and 13C NMR analysis as well as theoretical study. The static first hyperpolarizability, β0 values for pyrrole 4-imidazole derivatives, (3A-3D) have been calculated as 10.901 × 10-31, 19.607 × 10-31, 40.323 × 10-31, 5.686 × 10-31 esu, respectively. The gradual increase in β0 value of synthesized pyrrole-benzimidazole derivatives from 3A to 3C is due to addition of acceptors -Cl atom in 3B to -NO2 group in 3C on benzimidazole side. The experimental absorption spectra found to be in UV region and the high β0 values show that the synthesized pyrrole-imidazoles are suitable as non-linear optical (NLO) materials.

QM/MM methodology, docking and spectroscopic (FT-IR/FT-Raman, NMR, UV) and Fukui function analysis on adrenergic agonist

NASA Astrophysics Data System (ADS)

Uma Maheswari, J.; Muthu, S.; Sundius, Tom

2015-02-01

The Fourier transform infrared, FT-Raman, UV and NMR spectra of Ternelin have been recorded and analyzed. Harmonic vibrational frequencies have been investigated with the help of HF with 6-31G (d,p) and B3LYP with 6-31G (d,p) and LANL2DZ basis sets. The 1H and 13C nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by GIAO method. The polarizability (α) and the first hyperpolarizability (β) values of the investigated molecule have been computed using DFT quantum mechanical calculations. Stability of the molecule arising from hyper conjugative interactions, and charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The electron density-based local reactivity descriptors such as Fukui functions were calculated to explain the chemical selectivity or reactivity site in Ternelin. Finally the calculated results were compared to simulated infrared and Raman spectra of the title compound which show good agreement with observed spectra. Molecular docking studies have been carried out in the active site of Ternelin and reactivity with ONIOM was also investigated.

A Raman scattering and FT-IR spectroscopic study on the effect of the solar radiation in Antarctica on bovine cornea

NASA Astrophysics Data System (ADS)

Yamamoto, Tatsuyuki; Murakami, Naoki; Yoshikiyo, Keisuke; Takahashi, Tetsuya; Yamamoto, Naoyuki

2010-01-01

The Raman scattering and FT-IR spectra of the corneas, transported to the Syowa station in Antarctica and exposed to the solar radiation of the mid-summer for four weeks, were studied to reveal that type IV collagen involved in corneas were fragmented. The amide I and III Raman bands were observed at 1660 and 1245 cm -1, respectively, and the amide I and II infrared bands were observed at 1655 and 1545 cm -1, respectively, for original corneas before exposure. The background of Raman signals prominently increased and the ratio of amide II infrared band versus amide I decreased by the solar radiation in Antarctica. The control experiment using an artificial UV lamp was also performed in laboratory. The decline rate of the amide II/amide I was utilized for estimating the degree of fragmentation of collagen, to reveal that the addition of vitamin C suppressed the reaction while the addition of sugars promoted it. The effect of the solar radiation in Antarctica on the corneas was estimated as the same as the artificial UV lamp of four weeks (Raman) or one week (FT-IR) exposure.

The near-UV absorber OSSO and its isomers.

PubMed

Wu, Zhuang; Wan, Huabin; Xu, Jian; Lu, Bo; Lu, Yan; Eckhardt, André K; Schreiner, Peter R; Xie, Changjian; Guo, Hua; Zeng, Xiaoqing

2018-05-01

Disulfur dioxide, OSSO, has been proposed as the enigmatic "near-UV absorber" in the yellowish atmosphere of Venus. However, the fundamentally important spectroscopic properties and photochemistry of OSSO are scarcely documented. By either condensing gaseous SO or 266 laser photolysis of an S2O2 complex in Ar or N2 at 15 K, syn-OSSO, anti-OSSO, and cyclic OS([double bond, length as m-dash]O)S were identified by IR and UV/Vis spectroscopy for the first time. The observed absorptions (λmax) for OSSO at 517 and 390 nm coincide with the near-UV absorption (320-400 nm) found in the Venus clouds by photometric measurements with the Pioneer Venus orbiter. Subsequent UV light irradiation (365 nm) depletes syn-OSSO and anti-OSSO and yields a fourth isomer, syn-OSOS, with concomitant dissociation into SO2 and elemental sulfur.

Star formation in the local Universe from the CALIFA sample. I. Calibrating the SFR using integral field spectroscopy data

NASA Astrophysics Data System (ADS)

Catalán-Torrecilla, C.; Gil de Paz, A.; Castillo-Morales, A.; Iglesias-Páramo, J.; Sánchez, S. F.; Kennicutt, R. C.; Pérez-González, P. G.; Marino, R. A.; Walcher, C. J.; Husemann, B.; García-Benito, R.; Mast, D.; González Delgado, R. M.; Muñoz-Mateos, J. C.; Bland-Hawthorn, J.; Bomans, D. J.; Del Olmo, A.; Galbany, L.; Gomes, J. M.; Kehrig, C.; López-Sánchez, Á. R.; Mendoza, M. A.; Monreal-Ibero, A.; Pérez-Torres, M.; Sánchez-Blázquez, P.; Vilchez, J. M.; Califa Collaboration

2015-12-01

Context. The star formation rate (SFR) is one of the main parameters used to analyze the evolution of galaxies through time. The need for recovering the light reprocessed by dust commonly requires the use of low spatial resolution far-infrared data. Recombination line luminosities provide an alternative, although uncertain dust-extinction corrections based on narrowband imaging or long-slit spectroscopy have traditionally posed a limit to their applicability. Integral field spectroscopy (IFS) is clearly the way to overcome this kind of limitation. Aims: We obtain integrated Hα, ultraviolet (UV) and infrared (IR)-based SFR measurements for 272 galaxies from the CALIFA survey at 0.005

Growth, structural, optical, thermal and mechanical properties of ammonium pentaborate single crystal.

PubMed

Balakrishnan, T; Bhagavannarayana, G; Ramamurthi, K

2008-11-15

Nonlinear optical single crystals of ammonium pentaborate (APB) were grown by the slow cooling method from aqueous solution. Grown crystal was characterized by powder X-ray diffraction (PXRD) and FT-IR spectral analysis. Perfection of the grown crystal was evaluated by high-resolution X-ray diffractometry (HRXRD). The effect of nylon threading on the perfection of the grown bigger crystal was also studied by HRXRD. The range and percentage of optical transmission was ascertained by recording UV-vis-NIR spectrum. Thermal properties were investigated by TG-DTA and DSC analyses. Its mechanical hardness was estimated by Vickers microhardness tester.

Electrical transport and thermochromic properties of polyaniline/chitosan/Co3O4 ternary nano composite

NASA Astrophysics Data System (ADS)

V, Mini; Kamath, Archana; S, Raghu; Chapi, Sharanappa; H, Devendrappa

2015-06-01

A new Polyaniline/ chitosan/ Co3O4 (CPAESCO) ternary nanocomposite is prepared by in situ oxidation polymerization of aniline in the presence of (NH4)2S2O8, chitosan and Co3O4. The Structural, Thermal, Optical and Electrical features of Polyaniline (PANI), Polyaniline/ chitosan (CPANI) and CPAESCO were analyzed using FT-IR, TGA, UV-vis analysis and Impedance spectroscopy by varying temperature. The results show that the introduction of the Co3O4 nanoparticles into CPANI matrix enhanced its properties. Mott's parameters show 3D -VRH Type conduction in it.

Chalcones and other constituents of Dorstenia prorepens and Dorstenia zenkeri.

PubMed

Abegaz, Berhanu M; Ngadjui, Bonaventure T; Dongo, Etienne; Ngameni, Bathelemy; Nindi, Mathew N; Bezabih, Merhatibeb

2002-04-01

The twigs of Dorstenia prorepens furnished the digeranylated chalcone, 5,3'-(3,7-dimethyl-2,6-octadienyl)-3,4, 2',4'-tetrahydroxychalcone while Dorstenia zenkeri yielded the 3',4'-(3-hydroxy-2,2-dimethyldihydropyrano)-4,2'-dihydroxychalcone and a bichalcone. 4-Hydroxylonchocarpin was found in both plants. D. prorepens also yielded the known compounds: psoralen, bergapten, beta-sitosterol and its D-glucopyranosyl derivative. D. zenkeri yielded p-hydroxybenzaldehyde, dorsmanin A, 4,2',4'-trihydroxychalcone and 4,2',4'-trihydroxy-3'-prenylchalcone. Structures of the new compounds were established by UV, IR, MS and 2-D NMR analysis.

Synthesis, structural elucidation and pharmacological properties of some 5-acetyl-3,4-dihydro-6-methyl-4-(substituted phenyl)-2(1H) -pyrimidinones.

PubMed

Yarim, M; Sarac, S; Ertan, M; Batu, O S; Erol, K

1999-06-30

In this study, the synthesis of some new 5-acetyl-3,4-dihydro-6-methyl-4-(substituted phenyl)-2(1H)-pyrimidinones has been reported. The compounds were prepared by the Biginelli reaction of acetylacetone with aromatic aldehydes and urea. The structures of the compounds were characterized by UV, IR, 1H NMR, 13C NRM, mass spectra and elementary analysis. The calcium antagonistic activity of these compounds was tested in vitro on rat ileum precontracted with 4 x 10(-3) M barium chloride.

[Chemical constituents from the rhizoma of Arundina graminifolia].

PubMed

Liu, Mei-feng; Han, Yun; Xing, Dong-ming; Wang, Wei; Xu, Li-zhen; Du, Li-jun; Ding, Yi

2004-02-01

To isolate and elucidate the chemical constituents from the tuber of Arundina graminifolia. The compounds were extracted by 95% alcohol and isolated by column chromatography on silica gel, SephedaxLH-20 and ODS. The structures were determined by UV, IR, NMR and MS spectral analysis. Five compounds were isolated, and their structures were identified as (2E)-, 2-propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-decosyl ester (I), p-hydroxybenzyl alcohol (II), triacontanol (III) and p-hydroxybenzylethyl ether (IV), 3-hydroxy-5-methoxybibenzyl (V), respectively. All compounds were isolated from the genus of Arundina for the first time.

Experimental and theoretical spectroscopic studies of anticancer drug rosmarinic acid using HF and density functional theory.

PubMed

Mariappan, G; Sundaraganesan, N; Manoharan, S

2012-11-01

In this work, we reported a combined experimental and theoretical study on molecular structure, vibrational spectra and NBO analysis of anticancer drug of rosmarinic acid. The optimized molecular structure, atomic charges, vibrational frequencies, natural bond orbital analysis and ultraviolet-visible spectral interpretation of rosmarinic acid have been studied by performing HF and DFT/B3LYP/6-31G(d,p) level of theory. The FT-IR (solid and solution phase), FT-Raman (solid phase) spectra were recorded in the region 4000-400 and 3500-50 cm(-1), respectively. The UV-Visible absorption spectra of the compound that dissolved in ethanol were recorded in the range of 200-800 nm. The scaled wavenumbers are compared with the experimental values. The difference between the observed and scaled wavenumber values of most of the fundamentals is very small. The formation of hydrogen bond was investigated in terms of the charge density by the NBO calculations. Based on the UV spectra and TD-DFT calculations, the electronic structure and the assignments of the absorption bands were carried out. Besides, molecular electrostatic potential (MEP), frontier molecular orbitals (FMO) analysis were investigated using theoretical calculations. Copyright © 2012 Elsevier B.V. All rights reserved.

Matrix Isolation Spectroscopy and Photochemistry of Triplet 1,3-DIMETHYLPROPYNYLIDENE (MeC3Me)

NASA Astrophysics Data System (ADS)

Knezz, Stephanie N.; Waltz, Terese A.; Haenni, Benjamin C.; Burrmann, Nicola J.; McMahon, Robert J.

2015-06-01

Acetylenic carbenes and conjugated carbon chain molecules of the HCnH family are relevant to the study of combustion and chemistry in the interstellar medium (ISM). Propynylidene (HC3H) has been thoroughly studied and its structure and photochemistry determined. Here, we produce triplet diradical 1,3-dimethylpropynylidene (MeC3Me) photochemically from a precursor diazo compound in a cryogenic matrix (N2 or Ar) at 10 K, and spectroscopic analysis is carried out. The infrared, electronic absorption, and electron paramagnetic resonance spectra were examined in light of the parent (HC3H) system to ascertain the effect of alkyl substituents on delocalized carbon chains of this type. Computational analysis, EPR, and infrared analysis indicate a triplet ground state with a quasilinear structure. Infrared experiments reveal photochemical reaction to penten-3-yne upon UV irradiation. Further experimental and computational results pertaining to the structure and photochemistry will be presented. Seburg, R. A.; Patterson, E. V.; McMahon, R. J., Structure of Triplet Propynylidene (HCCCH) as Probed by IR, UV/vis, and EPR Spectroscopy of Isotopomers. Journal of the American Chemical Society 2009, 131 (26), 9442-9455.

The spectroscopic (FTIR, FT-Raman and UV-Vis spectra), DFT and normal coordinate computations of m-nitromethylbenzoate

NASA Astrophysics Data System (ADS)

Gnanasambandan, T.; Gunasekaran, S.; Seshadri, S.

2013-08-01

A combined experimental and theoretical study on molecular structure, vibrational spectra, NBO and UV-spectral analysis of m-nitromethylbenzoate (MNMB) has been reported in the present work. The FT-IR solid phase (4000-400 cm-1) and FT-Raman spectra (3500-100 cm-1) of MNMB was recorded. The molecular geometry, harmonic vibrational frequencies and bonding features of MNMB in the ground-state have been calculated by using the density functional method B3LYP with 6-31G (d,p) and 6-31+G(d,p) basis sets. The assignments of the vibrational spectra have been carried out with the help of normal co-ordinate analysis (NCA) following the Scaled Quantum Mechanical Force Field Methodology (SQMFF). Stability of the molecule arising from hyperconjugative interactions, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The results show that charge in electron density (ED) in the σ∗ antibonding orbitals and E(2) energies confirms the occurrence of ICT (Intra-molecular Charge Transfer) within the molecule. The UV spectrum was measured in ethyl acetate solution. The energy and oscillator strength calculated by Time-Dependent Density Functional Theory (TD-DFT) result complements the experimental findings. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. Finally the calculation results were applied to simulated infrared and Raman spectra of the title compound which show good agreement with observed spectra.

Gas in Protoplanetary and Debris Disks: Insights from UV Spectroscopy

NASA Technical Reports Server (NTRS)

Roberge, Aki

2008-01-01

Over the last two decades, observations of protoplanetary and debris disks have played an important role in the new field of extrasolar planetary studies. Many are familiar with the extensive work on the cold circumstellar dust present in these disks done using infrared and sub-millimeter photometry and spectroscopy. However. UV spectroscopy has made some unique contributions by probing the elusive but vital gas component in protoplanetary and debris disks. In this talk, I will outline our picture of the evolution of protoplanetary disks and discuss the importance of the gas component. New insights obtained from UV spectroscopy will be highlighted, as well as some new puzzles. Finally, I will touch on upcoming studies of gas in protoplanetary and debris disks, some at UV wavelengths, some at far-IR and sub-mm wavelengths.

Spectral properties of condensed phases of disulfur monoxide, polysulfur oxide, and irradiated sulfur. [in planetary atmospheres

NASA Technical Reports Server (NTRS)

Hapke, Bruce; Graham, Francis

1989-01-01

The spectral reflectances of S2O, as well as the polysulfur oxide (PSO) condensate dissociation products of SO2 and condensates of elemental sulfur irradiated with UV light and X-rays, have been ascertained in the 200-1700 nm range with a view to the relevance of these compounds to the interpretation of planetary data. While S2O is a dark red solid, PSO is a pale yellow one that absorbs strongly in the UV but exhibits no bands in either the visible or near IR. Elemental S produces strong bands in the UV, and while it is normally white at room temperature, UV irradiation causes it to turn yellow. X-ray irradiation of S turns it orange.

Real time observation of proteolysis with Fourier transform infrared (FT-IR) and UV-circular dichroism spectroscopy: Watching a protease eat a protein

NASA Astrophysics Data System (ADS)

Güler, Günnur; Džafić, Enela; Vorob'ev, Mikhail M.; Vogel, Vitali; Mäntele, Werner

2011-06-01

Fourier transform infrared (FT-IR)- and UV-circular dichroism (UV-CD) spectroscopy have been used to study real-time proteolytic digestion of β-lactoglobulin (β-LG) and β-casein (β-CN) by trypsin at various substrate/enzyme ratios in D 2O-buffer at 37 °C. Both techniques confirm that protein substrate looses its secondary structure upon conversion to the peptide fragments. This perturbation alters the backbone of the protein chain resulting in conformational changes and degrading of the intact protein. Precisely, the most significant spectral changes which arise from digestion take place in the amide I and amide II regions. The FT-IR spectra for the degraded β-LG show a decrease around 1634 cm -1, suggesting a decrease of β-sheet structure in the course of hydrolysis. Similarly, the intensity around the 1654 cm -1 band decreases for β-CN digested by trypsin, indicating a reduction in the α-helical part. On the other hand, the intensity around ˜1594 cm -1 and ˜1406 cm -1 increases upon enzymatic breakdown of both substrates, suggesting an increase in the antisymmetric and symmetric stretching modes of free carboxylates, respectively, as released digestion products. Observation of further H/D exchange in the course of digestion manifests the structural opening of the buried groups and accessibility to the core of the substrate. On the basis of the UV-CD spectra recorded for β-LG and β-CN digested by trypsin, the unordered structure increases concomitant with a decrease in the remaining structure, thus, revealing breakdown of the intact protein into smaller fragments. This model study in a closed reaction system may serve as a basis for the much more complex digestion processes in an open reaction system such as the stomach.

Thermal behavior of J-aggregates in a Langmuir-Blodgett film of pure merocyanine dye investigated by UV-visible and IR absorption spectroscopy.

PubMed

Hirano, Yoshiaki; Tateno, Shinsuke; Maio, Ari; Ozaki, Yukihiro

2009-03-05

We have characterized the structure of J-aggregate in a Langmuir-Blodgett film of pure merocyanine dye (MS18) fabricated under an aqueous subphase containing a cadmium ion (Cd2+) and have investigated its thermal behavior by UV-visible and IR absorption spectroscopy in the range from 25 to 250 degrees C with a continuous scan. The results of both UV-visible and IR absorption spectra indicate that temperature-dependent changes in the MS18 aggregation state in the pure MS18 system are closely and mildly linked with the MS18 intramolecular charge transfer and the behavior of the packing, orientation, conformation, and thermal mobility of MS18 hydrocarbon chain, respectively. The J-aggregate in the pure MS18 system dissociates from 25 to 150 degrees C, and the dissociation temperature at 150 degrees C is higher by 50 degrees C than that in the previous MS18- arachidic acid (C20) binary system. The lower dissociation temperature in the binary system originates from the fact that temperature-dependent structural disorder of cadmium arachidate (CdC20), being phase-separated from MS18, has an influence on the dissociation of J-aggregate. From 160 to 180 degrees C, thermally induced blue-shifted bands, caused by the oligomeric MS18 aggregation, appear at around 520 nm in the pure MS18 system by contraries, regardless of the lack of driving force by the melting phenomenon of CdC20. The temperature at which the 520 nm bands occur is in good agreement with the melting point (160 degrees C) of hydrocarbon chain in MS18 with Cd2+, whereas its chromophore part is clearly observed to melt near 205 degrees C by UV-visible spectra. Therefore, it is suggested that the driving force that induces the 520 nm band in the pure MS18 system arises from the partial melting of hydrocarbon chain in MS18 with Cd2+.

The Herschel-PACS Legacy of Low-mass Protostars: The Properties of Warm and Hot Gas Components and Their Origin in Far-UV Illuminated Shocks

NASA Astrophysics Data System (ADS)

Karska, Agata; Kaufman, Michael J.; Kristensen, Lars E.; van Dishoeck, Ewine F.; Herczeg, Gregory J.; Mottram, Joseph C.; Tychoniec, Łukasz; Lindberg, Johan E.; Evans, Neal J., II; Green, Joel D.; Yang, Yao-Lun; Gusdorf, Antoine; Itrich, Dominika; Siódmiak, Natasza

2018-04-01

Recent observations from Herschel allow the identification of important mechanisms responsible both for the heating of the gas that surrounds low-mass protostars and for its subsequent cooling in the far-infrared. Shocks are routinely invoked to reproduce some properties of the far-IR spectra, but standard models fail to reproduce the emission from key molecules, e.g., H2O. Here, we present the Herschel Photodetector Array Camera and Spectrometer (PACS) far-IR spectroscopy of 90 embedded low-mass protostars (Class 0/I). The Herschel-PACS spectral maps, covering ∼55–210 μm with a field of view of ∼50″, are used to quantify the gas excitation conditions and spatial extent using rotational transitions of H2O, high-J CO, and OH, as well as [O I] and [C II]. We confirm that a warm (∼300 K) CO reservoir is ubiquitous and that a hotter component (760 ± 170 K) is frequently detected around protostars. The line emission is extended beyond ∼1000 au spatial scales in 40/90 objects, typically in molecular tracers in Class 0 and atomic tracers in Class I objects. High-velocity emission (≳90 km s‑1) is detected in only 10 sources in the [O I] line, suggesting that the bulk of [O I] arises from gas that is moving slower than typical jets. Line flux ratios show an excellent agreement with models of C-shocks illuminated by ultraviolet (UV) photons for pre-shock densities of ∼105 cm‑3 and UV fields 0.1–10 times the interstellar value. The far-IR molecular and atomic lines are a unique diagnostic of feedback from UV emission and shocks in envelopes of deeply embedded protostars.