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Sample records for 1-1 1-2 1-3

  1. 49 CFR 172.522 - EXPLOSIVES 1.1, EXPLOSIVES 1.2 and EXPLOSIVES 1.3 placards.

    Code of Federal Regulations, 2013 CFR

    2013-10-01

    ... 49 Transportation 2 2013-10-01 2013-10-01 false EXPLOSIVES 1.1, EXPLOSIVES 1.2 and EXPLOSIVES 1.3... INFORMATION, TRAINING REQUIREMENTS, AND SECURITY PLANS Placarding § 172.522 EXPLOSIVES 1.1, EXPLOSIVES 1.2 and EXPLOSIVES 1.3 placards. (a) Except for size and color, the EXPLOSIVES 1.1, EXPLOSIVES 1.2 and EXPLOSIVES...

  2. 49 CFR 172.522 - EXPLOSIVES 1.1, EXPLOSIVES 1.2 and EXPLOSIVES 1.3 placards.

    Code of Federal Regulations, 2011 CFR

    2011-10-01

    ... 49 Transportation 2 2011-10-01 2011-10-01 false EXPLOSIVES 1.1, EXPLOSIVES 1.2 and EXPLOSIVES 1.3... INFORMATION, TRAINING REQUIREMENTS, AND SECURITY PLANS Placarding § 172.522 EXPLOSIVES 1.1, EXPLOSIVES 1.2 and EXPLOSIVES 1.3 placards. (a) Except for size and color, the EXPLOSIVES 1.1, EXPLOSIVES 1.2 and EXPLOSIVES...

  3. 49 CFR 172.522 - EXPLOSIVES 1.1, EXPLOSIVES 1.2 and EXPLOSIVES 1.3 placards.

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ... 49 Transportation 2 2010-10-01 2010-10-01 false EXPLOSIVES 1.1, EXPLOSIVES 1.2 and EXPLOSIVES 1.3... INFORMATION, TRAINING REQUIREMENTS, AND SECURITY PLANS Placarding § 172.522 EXPLOSIVES 1.1, EXPLOSIVES 1.2 and EXPLOSIVES 1.3 placards. (a) Except for size and color, the EXPLOSIVES 1.1, EXPLOSIVES 1.2 and EXPLOSIVES...

  4. 49 CFR 172.522 - EXPLOSIVES 1.1, EXPLOSIVES 1.2 and EXPLOSIVES 1.3 placards.

    Code of Federal Regulations, 2014 CFR

    2014-10-01

    ... 49 Transportation 2 2014-10-01 2014-10-01 false EXPLOSIVES 1.1, EXPLOSIVES 1.2 and EXPLOSIVES 1.3... INFORMATION, TRAINING REQUIREMENTS, AND SECURITY PLANS Placarding § 172.522 EXPLOSIVES 1.1, EXPLOSIVES 1.2 and EXPLOSIVES 1.3 placards. (a) Except for size and color, the EXPLOSIVES 1.1, EXPLOSIVES 1.2 and EXPLOSIVES...

  5. Liquid-air partition coefficients of 1,1-difluoroethane (HFC152a), 1,1,1-trifluoroethane (HFC143a), 1,1,1,2-tetrafluoroethane (HFC134a), 1,1,1,2,2-pentafluoroethane (HFC125) and 1,1,1,3,3-pentafluoropropane (HFC245fa).

    PubMed

    Ernstgård, Lena; Lind, Birger; Andersen, Melvin E; Johanson, Gunnar

    2010-01-01

    Blood-air and tissue-blood coefficients (lambda) are essential to characterize the uptake and disposition of volatile substances, e.g. by physiologically based pharmacokinetic (PBPK) modelling. Highly volatile chemicals, including many hydrofluorocarbons (HFC) have low solubility in liquid media. These characteristics pose challenges for determining lambda values. A modified head-space vial equilibrium method was used to determine lambda values for five widely used HFCs. The method is based on automated head-space gas chromatography and injection of equal amount of chemical in two head-space vials with identical air phase volumes but different volumes of the liquid phase. The liquids used were water (physiological saline), fresh human blood, and olive oil. The average lambda values (n = 8) were as follows: 1,1-difluoroethane (HFC152a) - 1.08 (blood-air), 1.11 (water-air) and 5.6 (oil-air); 1,1,1-trifluoroethane (HFC143a) - 0.15, 0.15 and 1.90; 1,1,1,2-tetrafluoroethane (HFC134a) - 0.36, 0.35 and 3.5; 1,1,1,2,2-pentafluoroethane (HFC125) - 0.083, 0.074 and 1.71; and 1,1,1,3,3-pentafluoropropane (HFC245fa) - 0.62, 0.58 and 12.1. The lambda values appeared to be concentration-independent in the investigated range (2-200 ppm). In spite of the low lambda values, the method errors were modest, with coefficients of variation of 9, 11 and 10% for water, blood and oil, respectively. PMID:19701883

  6. Surface tension for 1,1,1-trifluorethane (R-143a), 1,1,1,2-tetrafluoroethane (R-134a), 1,1-dichloro-2,2,3,3,3-pentafluoropropane (R-225ca), and 1,3-dichloro-1,2,2,3,3-pentafluoropropane (R-225cb)

    SciTech Connect

    Higashi, Yukihiro; Shibata, Takahide; Okada, Masaaki

    1997-05-01

    The surface tensions for 1,1,1-trifluoroethane (R-143a), 1,1,1,2-tetrafluoroethane (R-134a), 1,1-dichloro-2,2,3,3,3-pentafluoropropane (R-225ca), and 1,3-dichloro-1,2,2,3,3-pentafluoropropane (R-225cb) have been measured by the differential capillary rise method. The results were obtained in the temperature range between 273 K and 343 K. The experimental uncertainties of temperature and surface tension are estimated to be within {+-}20 mK and {+-}0.15 mN/m, respectively. A correlation for the surface tension as a function of temperature is presented.

  7. 1H,1H,5H-Perfluoropentyl-1,1,2,2-tetrafluoroethylether as a co-solvent for high voltage LiNi1/3Co1/3Mn1/3O2/graphite cells

    NASA Astrophysics Data System (ADS)

    Wang, Chengyun; Zuo, Xiaoxi; Zhao, Minkai; Xiao, Xin; Yu, Le; Nan, Junmin

    2016-03-01

    1H,1H,5H-Perfluoropentyl-1,1,2,2-tetrafluoroethylether (F-EAE) mixed with ethylene carbonate (EC), diethyl carbonate (DEC), and lithium hexafluorophosphate (LiPF6) is evaluated as a co-solvent high-potential electrolyte of LiNi1/3Co1/3Mn1/3O2/graphite batteries. Linear sweep voltammetry (LSV) and cyclic voltammetry (CV) indicate that the EC/DEC-based electrolyte with F-EAE possesses a high oxidation potential (>5.2 V vs. Li/Li+) and excellent film-forming characteristics. With 40 wt% F-EAE in the electrolyte, the capacity retention of the LiNi1/3Co1/3Mn1/3O2/graphite pouch cells that are cycled between 3.0 and 4.5 V is significantly improved from 28.8% to 86.8% after 100 cycles. In addition, electrochemical impedance spectroscopy (EIS) of three-electrode pouch cells, scanning electron microscopy (SEM), and X-ray photoelectron spectroscopy (XPS) are used to characterize the effects of F-EAE on the enhanced capacity retention. It is demonstrated that F-EAE facilitates the formation of a stable surface electrolyte interface (SEI) layer with low impedance on the anode and effectively suppresses an increase in the charge-transfer resistance on the cathode. These results suggest that F-EAE can serve as an alternative electrolyte solvent for 4.5 V high voltage rechargeable lithium-ion batteries.

  8. 1,1,1,2-Tetrachloroethane

    Integrated Risk Information System (IRIS)

    1,1,1,2 - Tetrachloroethane ; CASRN 630 - 20 - 6 Human health assessment information on a chemical substance is included in the IRIS database only after a comprehensive review of toxicity data , as outlined in the IRIS assessment development process . Sections I ( Health Hazard Assessments for Nonca

  9. 1,1,1,2-Tetrafluoroethane

    Integrated Risk Information System (IRIS)

    1,1,1,2 - Tetrafluoroethane ; CASRN 811 - 97 - 2 Human health assessment information on a chemical substance is included in the IRIS database only after a comprehensive review of toxicity data , as outlined in the IRIS assessment development process . Sections I ( Health Hazard Assessments for Nonca

  10. 1,1,2-Trichloropropane

    Integrated Risk Information System (IRIS)

    1,1,2 - Trichloropropane ; CASRN 598 - 77 - 6 Human health assessment information on a chemical substance is included in the IRIS database only after a comprehensive review of toxicity data , as outlined in the IRIS assessment development process . Sections I ( Health Hazard Assessments for Noncarci

  11. 1,1,2-Trichloroethane

    Integrated Risk Information System (IRIS)

    1,1,2 - Trichloroethane ; CASRN 79 - 00 - 5 Human health assessment information on a chemical substance is included in the IRIS database only after a comprehensive review of toxicity data , as outlined in the IRIS assessment development process . Sections I ( Health Hazard Assessments for Noncarcino

  12. Evaluation of the oral subchronic toxicity of AHTN (7-Acetyl-1,1,3,4,4,6-hexamethyl-1,2,3,4-tetrahydronaphthalene) in the rat.

    PubMed

    Api, Anne Marie; Smith, Robert L; Pipino, Sandra; Marczylo, Timothy; De Matteis, Francesco

    2004-05-01

    7-Acetyl-1,1,3,4,4,6-hexamethyl-1,2,3,4-tetrahydronaphthalene (AHTN) is used as a fragrance material in a wide variety of consumer products. Because of its widespread exposure, a 90-day oral feeding study, with 4-week recovery periods for selected rats, was conducted. AHTN was added to the diet of rats at levels calculated to result in mean daily doses of 1.5, 5, 15 or 50 mg AHTN/kg body weight/day. On completion of the treatment period, 3 males and 3 females from each of the high dose groups and controls were maintained for a treatment free period of 4 weeks. There were no adverse effects revealed upon clinical examination or following extensive histopathological examinations. Histopathological examination of the prostate, seminal vesicles, mammary gland and testes of males and ovaries, mammary gland, uterus and vagina of females, undertaken on all animals in all test groups, revealed no evidence of hormonal effects of AHTN. A statistically significant decrease in body weight gain was observed in both sexes in the high dose group only. Statistically significant effects were observed in hematology and blood chemistry, although these effects were all within the range for historical controls and were not proportional to dose. A green to dark brown coloration in the livers and mesenteric lymph nodes was also seen in high dose animals. At the end of the treatment-free period, the color change was almost completely reversed; one high dose male still had green colored lymph nodes, but the liver appeared normal. A green coloration of the lacrimal glands in females, but not males, was also seen in 8/12, 4/15 and in 1 female given 50, 15 and 5 mg/kg body weight/day, respectively. This green color was still present in 2/3 of the high dose females after the treatment-free period. Microscopic examination of unstained sections of frozen livers under UV illumination did not reveal any fluorescence that might have been consistent with porphyrin accumulation. These findings were

  13. 49 CFR 172.411 - EXPLOSIVE 1.1, 1.2, 1.3, 1.4, 1.5 and 1.6 labels, and EXPLOSIVE Subsidiary label.

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ... be shown as a capitalized Roman letter. (c) Except for size and color, the EXPLOSIVE 1.4, EXPLOSIVE 1... Roman letter. Division numbers must measure at least 30 mm (1.2 inches) in height and at least 5 mm...

  14. 1,1,2,2-Tetrachloroethane

    Integrated Risk Information System (IRIS)

    1,1,2,2 - Tetrachloroethane ; CASRN 79 - 34 - 5 Human health assessment information on a chemical substance is included in the IRIS database only after a comprehensive review of toxicity data , as outlined in the IRIS assessment development process . Sections I ( Health Hazard Assessments for Noncar

  15. Glide of dislocations in <1 1 1>{3 2 1} slip system: an atomistic study

    NASA Astrophysics Data System (ADS)

    Terentyev, D.; Bakaev, A.; Van Neck, D.; Zhurkin, E. E.

    2016-01-01

    Atomistic calculations are performed to investigate plastic slip in the <1 1 1>{3 2 1} system in body-centred cubic iron. Several modern interatomic potentials, developed over the last decade, are applied to compute the stacking fault γ-line energy in the {3 2 1} plane and the results are compared with the ab initio prediction. The applied potentials have shown strong deviations, but several potentials acquired good qualitative agreement with the ab initio data. Depending on the applied potential, the lowest value of the Peierls stress for the edge dislocation (ED) is 50 MPa (Ackland and Bacon from 1997) and the highest is 550 MPa (Dudarev and Derlet from 2005), while for the screw dislocation it is much higher, in the range 1-2 GPa. At finite temperature, however, the flow stress of the ED is found to decrease exponentially reaching a negligible value at about 200 K, irrespective of the applied potential. On the basis of the data obtained using Ackland-Mendelev potential from 2004, we conclude that the slip resistance of the <1 1 1>{3 2 1} system is in between the resistance of the <1 1 1>{1 1 0} and <1 1 1>{1 1 2} slip systems.

  16. A Characterization of the CH 2ã1A1(1,2,0),(2,0,0),(0,5,0),(1,3,0) and b˜1B1(1,14 2,0),(0,18 0,0),(0,19 1,0) Vibronic Levels by Fourier-Transform Dispersed Fluorescence Spectroscopy

    NASA Astrophysics Data System (ADS)

    Qin, D.; Hartland, G. V.; Dai, H. L.

    1994-12-01

    The CH2ã1A1, (1, 2, 0), (2, 0, 0), (0, 5, 0), (1, 3, 0) and b˜1B1 (1, 142, 0), (0, 180, 0), (0, 191, 0) levels are characterized by Fourier-transform dispersed fluorescence spectroscopy (FTDFS). Rotational transitions in the b˜ ← ã 1102140, 2180, and 2190 fluorescence excitation bands and those of the b˜ → ã 1012162, 1012172, 1022160, 2185, 2195, 1012183 and 1102193 bands in dispersed fluorescence spectra have been assigned. The rotational constants and vibrational term values for these vibrational levels have been obtained. Due to the limits brought by Renner-Teller coupling and Franck-Condon factors, this work, along with previous studies on lower vibrational levels, has characterized almost all ã vibrational levels detectable in the b˜↔ã transitions.

  17. 40 CFR 721.533 - Propane, 1,1,1,3,3-pentachloro-.

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... SUBSTANCES CONTROL ACT SIGNIFICANT NEW USES OF CHEMICAL SUBSTANCES Significant New Uses for Specific Chemical Substances § 721.533 Propane, 1,1,1,3,3-pentachloro-. (a) Chemical substance and significant new uses subject to reporting. (1) The chemical substance identified as propane, 1,1,1,3,3-pentachloro- (PMN...

  18. 40 CFR 721.533 - Propane, 1,1,1,3,3-pentachloro-.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... SUBSTANCES CONTROL ACT SIGNIFICANT NEW USES OF CHEMICAL SUBSTANCES Significant New Uses for Specific Chemical Substances § 721.533 Propane, 1,1,1,3,3-pentachloro-. (a) Chemical substance and significant new uses subject to reporting. (1) The chemical substance identified as propane, 1,1,1,3,3-pentachloro- (PMN...

  19. 26 CFR 1.1-2 - Limitation on tax.

    Code of Federal Regulations, 2011 CFR

    2011-04-01

    ... 26 Internal Revenue 1 2011-04-01 2009-04-01 true Limitation on tax. 1.1-2 Section 1.1-2 Internal... Surtaxes § 1.1-2 Limitation on tax. (a) Taxable years ending before January 1, 1971. For taxable years ending before January 1, 1971, the tax imposed by section 1 (whether by subsection (a) or subsection...

  20. 26 CFR 1.1-2 - Limitation on tax.

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ... 26 Internal Revenue 1 2010-04-01 2010-04-01 true Limitation on tax. 1.1-2 Section 1.1-2 Internal Revenue INTERNAL REVENUE SERVICE, DEPARTMENT OF THE TREASURY INCOME TAX INCOME TAXES Normal Taxes and Surtaxes § 1.1-2 Limitation on tax. (a) Taxable years ending before January 1, 1971. For taxable years ending before January 1, 1971, the tax...

  1. 78 FR 76857 - 1,1,1,2-Tetrafluoroethane From China; Determinations

    Federal Register 2010, 2011, 2012, 2013, 2014

    2013-12-19

    ... Register of October 28, 2013 (78 FR 64243). The conference was held in Washington, DC, on November 12, 2013... COMMISSION 1,1,1,2-Tetrafluoroethane From China; Determinations On the basis of the record \\1\\ developed in... injured by reason of imports from China of 1,1,1,2- Tetrafluoroethane, provided for in subheading...

  2. 78 FR 79007 - 1,1,1,2-Tetrafluoroethane From China

    Federal Register 2010, 2011, 2012, 2013, 2014

    2013-12-27

    ... the notice in the Federal Register of October 28, 2013 (78 FR 64243). The conference was held in... COMMISSION 1,1,1,2-Tetrafluoroethane From China Determinations On the basis of the record \\1\\ developed in... reason of imports from China of 1,1,1,2- Tetrafluoroethane, provided for in subheadings 2903.39.20 of...

  3. National Ignition Facility subsystem design requirements transportation {ampersand} handling, SSDR 1.1.1.3.2

    SciTech Connect

    Yakuma, S.; McNairy, R.

    1996-07-10

    This Subsystem Design Requirement document is a development specification that establishes the performance, design, development, and test requirements for the Transportation & Material Handling Systems (WBS 1.1.1.3.2) of the NIF Laser System (WBS 1.3 and 1.4). The NIF is a multi-pass, 192-beam, high-power, neodymium-glass laser that meets requirements set forth in the NIF SDR 002 (Laser System). 5 figs.

  4. Infrared absorption cross sections for 1,1,1,2-tetrafluoroethane

    NASA Astrophysics Data System (ADS)

    Harrison, Jeremy J.

    2015-01-01

    High-resolution infrared absorption cross sections for 1,1,1,2-tetrafluoroethane have been determined over the spectral range 750-1600 cm-1 from spectra recorded using a high-resolution FTIR spectrometer (Bruker IFS 125HR) and a 26-cm-pathlength cell. Spectra of 1,1,1,2-tetrafluoroethane/dry synthetic air mixtures were recorded at 0.015 cm-1 resolution (calculated as 0.9/MOPD) at a number of temperatures and pressures (22-761 Torr and 191-296 K) appropriate for atmospheric conditions. Intensities were calibrated using composite 1,1,1,2-tetrafluoroethane spectra taken from the Pacific Northwest National Laboratory (PNNL) IR database. This cross section dataset is intended to replace what is currently available in the HITRAN/GEISA databases.

  5. Liquid densities of alternative refrigerants blended with difluoromethane, pentafluoroethane, and 1,1,1,2-tetrafluoroethane

    SciTech Connect

    Widiatmo, J.V.; Fujimine, T.; Sato, H.; Watanabe, K.

    1997-03-01

    Measurements of the bubble-point pressures and the saturated-liquid densities of the binary mixtures difluoromethane + 1,1,1,2-tetrafluoroethane (R-32 + R-134a) and pentafluoroethane + 1,1,1,2-tetrafluoroethane (R-125 + R-134a) and the ternary mixture difluoromethane + pentafluoroethane + 1,1,1,2-tetrafluoroethane (R-32 + R-125 + R-134a) are presented. The estimated uncertainties of {+-}15 mK in temperature, {+-}12 kPa in pressure, {+-}0.2% in density, and {+-}0.3 mol % in composition are reported. The Peng-Robinson equation and the modified Hankinson-Brobst-Thomson equation have been optimized to represent the measured properties satisfactorily. The calculated temperature glides of the mixtures of the present interest have also been presented.

  6. Design for a Moore No. 1 1/2 lathe

    SciTech Connect

    Rhorer, R.L.

    1981-01-01

    To increase our capability to machine small spherical parts, we are designing an ultraprecision lathe based on a Moore No. 1 1/2 measuring machine. The machine is being designed for single axis cutting, utilizing an accurate rotary table for spherical cuts. This report summarizes the design and presents an error budget analysis for the design.

  7. Centrifugal Distortion Analysis of the Millimeter-Wave Spectrum of 1,1,1,2-Tetrafluoroethane

    NASA Astrophysics Data System (ADS)

    Bizzocchi, L.; Degli Esposti, C.; Dore, L.

    1998-04-01

    The supplementary material consists of an ascii file, in which all the analysed transition frequencies of 1,1,1,2-Tetrafluoroethane (HFC 134a) are listed. Two Tables are included. Table I contains the ground state transition frequencies, and Table II contains the torsional state lines. The first page is explanatory.

  8. Biotransformation of trans-1,1,1,3-tetrafluoropropene (HFO-1234ze)

    SciTech Connect

    Schuster, Paul; Bertermann, Ruediger; Rusch, George M.; Dekant, Wolfgang

    2009-09-15

    trans-1,1,1,3-Tetrafluoropropene (HFO-1234ze) is a non-ozone-depleting fluorocarbon replacement with a low global warming potential and is developed as foam blowing agent. The biotransformation of HFO-1234ze was investigated after inhalation exposure. Male Sprague-Dawley rats were exposed to air containing 2000; 10,000; or 50,000 ppm (n = 5/concentration) HFO-1234ze. Male B6C3F1 mice were only exposed to 50,000 ppm HFO-1234ze. All inhalation exposures were conducted for 6 h in a dynamic exposure chamber. After the end of the exposures, animals were individually housed in metabolic cages and urines were collected at 6 or 12 h intervals for 48 h. For metabolite identification, urine samples were analyzed by {sup 1}H-coupled and {sup 1}H-decoupled {sup 19}F-NMR and by LC/MS-MS or GC/MS. Metabolites were identified by {sup 19}F-NMR chemical shifts, signal multiplicity, {sup 1}H-{sup 19}F coupling constants and by comparison with synthetic reference compounds. In urine samples of rats exposed to 50,000 ppm HFO-1234ze, the predominant metabolite was S-(3,3,3-trifluoro-trans-propenyl)-mercaptolactic acid and accounted for 66% of all integrated {sup 19}F-NMR signals in urines. No {sup 19}F-NMR signals were found in spectra of rat urine samples collected after inhalation exposure to 2000 or 10,000 ppm HFO-1234ze likely due to insufficient sensitivity. S-(3,3,3-Trifluoro-trans-propenyl)-L-cysteine, N-acetyl-S-(3,3,3-trifluoro-trans-propenyl)-L-cysteine and 3,3,3-trifluoropropionic acid were also present as metabolites in urine samples of rats and mice. A presumed amino acid conjugate of 3,3,3-trifluoropropionic acid was the major metabolite of HFO-1234ze in urine samples of mice exposed to 50,000 ppm and related to 18% of total integrated {sup 19}F-NMR signals. Quantification of three metabolites in urines of rats and mice was performed, using LC/MS-MS and GC/MS. The quantified amounts of the metabolites excreted with urine in both mice and rats, suggest only a low extent

  9. 1,1,2-Trichloro-1,2,2-trifluoroethane (CFC-113)

    Integrated Risk Information System (IRIS)

    1,1,2 - Trichloro - 1,2,2 - trifluoroethane ( CFC - 113 ) ; CASRN 76 - 13 - 1 Human health assessment information on a chemical substance is included in the IRIS database only after a comprehensive review of toxicity data , as outlined in the IRIS assessment development process . Sections I ( Health

  10. Geometric modeling of homoepitaxial CVD diamond growth: I. The {1 0 0}{1 1 1}{1 1 0}{1 1 3} system

    NASA Astrophysics Data System (ADS)

    Silva, F.; Bonnin, X.; Achard, J.; Brinza, O.; Michau, A.; Gicquel, A.

    2008-01-01

    Plasma-assisted CVD homoepitaxial diamond growth is a process that must satisfy many stringent requirements to meet industrial applications, particularly in high-power electronics. Purity control and crystalline quality of the obtained samples are of paramount importance and their optimization is a subject of active research. In the process of such studies, we have obtained high purity CVD diamond monocrystals with unusual morphologies, namely with apparent {1 1 3} stable faces. This phenomenon has led us to examine the process of CVD diamond growth and build up a 3D geometrical model, presented here, describing the film growth as a function of time. The model has been able to successfully describe the morphology of our obtained crystals and can be used as a predictive tool to predetermine the shape and size of a diamond crystal grown in a given process configuration. This renders accessible control of desirable properties such as largest usable diamond surface area and/or film thickness, before the cutting and polishing manufacture steps take place. The two latter steps are more sensitive to the geometry of the growth sectors, which will be addressed in a companion paper. Our model, applicable to the growth of any cubic lattice material, establishes a complete mapping of the final morphology state of growing diamond, as a function of the growth rates of the crystalline planes considered, namely {1 0 0}, {1 1 1}, {1 1 0}, and {1 1 3} planes, all of which have been observed experimentally in diamond films. The model makes no claim as to the stability of the obtained faces, such as the occurrence of non-epitaxial crystallites or twinning. It is also possible to deduce transient behavior of the crystal morphology as growth time is increased. The model conclusions are presented in the form of a series of diagrams, which trace the existence (and dominance) boundaries of each face type, in presence of the others, and where each boundary crossing represent a topology

  11. Equilibria of 1,1,2,-trichloro-1,2,2-trifluoroethane on activated carbons

    SciTech Connect

    Cho, S.Y.; Lee, Y.Y.

    1995-07-01

    ChloroFluoroCarbons (CFCs) are now considered to be the prime contribution to stratospheric ozone depletion. As a result, the use of activated carbons to adsorb specific CFCs has received great attention. In this paper, the equilibrium adsorption characteristics of 1,1,2-trichloro-1,2,2-trifluoroethane vapor on different-shaped carbons were studied. Adsorption isotherms of 1,2,2-trichloro-1,2,2-trifluoroethane on an activated carbon pellet and an activated carbon felt were measured. The equilibria of 1,1,2-trichloro-1,2,2-trifluoroethane on the activated carbon pellet having a dual pore structure were expressed by the Redlich-Peterson equation, and equilibrium constants were expressed as functions of temperature from 298 to 393 K. On the other hand, the equilibria of 1,1,2-trichloro-1,2,2-trifluoroethane on the activated carbon felt having a relatively uniform pore structure were interpreted by the Dubinin-Radushkevich correlation based on the micropore volume filling theory. The affinity coefficient was correlated by the molar polarization.

  12. Synthetic utilization of 2-chloro-1,1,1,2-tetrafluoroethane.

    PubMed

    Notsu, Keiji; Zushi, Yasuyuki; Ota, Shin; Kawasaki-Takasuka, Tomoko; Yamazaki, Takashi

    2011-08-01

    β-Substituted α-fluoro-α,β-unsaturated carboxylic acids have been successfully synthesized, usually in a (Z)-stereospecific manner by way of a stepwise or a one-pot three-step procedure starting from 2-chloro-1,1,1,2-tetrafluoroethane (HCFC-124), one of the major byproducts of the industrial process for tetrafluoroethene formation from chlorofluoromethane (HCFC-22). PMID:21732447

  13. Dielectric constant, dielectric virial coefficients, and dipole moments of 1,1,1,2-tetrafluoroethane

    SciTech Connect

    Barao, T.; Castro, C.A.N. de; Mardolcar, U.V.; Okambawa, R.; St-Arnaud, J.M.

    1995-11-01

    In this paper the authors report measurements of the dielectric constant of 1,1,1,2-tetrafluoroethane, HFC-134a, an environmentally acceptable refrigerant, under consideration as an alternative replacement of the chlorofluorocarbons, CFCs. The dipole moment in the gaseous phase was found to be (1.91 {+-} 0.19) D, and in the liquid phase (3.54 {+-} 0.01) D. The authors present values of the first three dielectric virial coefficients in the gaseous phase.

  14. PVTx properties of the binary difluoromethane + 1,1,1,2-tetrafluoroethane system

    SciTech Connect

    Sato, Takahiro; Kiyoura, Hideaki; Sato, Haruki; Watanabe, Koichi . Dept. of Mechanical Engineering)

    1994-10-01

    Pressure-volume-temperature-composition (PVTx) properties of the binary refrigerant difluoromethane (HFC-32) + 1,1,1,2-tetrafluoroethane (HFC-134a) have been measured by means of a constant-volume apparatus coupled with an expansion procedure. Two hundred sixty PVTx values were measured in a range of temperatures from 320 to 440 K, pressures from 1.5 to 6.2 MPa, and densities from 61 to 183 kg/m[sup 3].

  15. The vapor pressure of 1, 1, 1, 2-tetrafluoroethane (R134a) and chlorodifluoromethane (R22)

    SciTech Connect

    Goodwin, A.R.H.; Defibaugh, D.R.; Weber, L.A. )

    1992-09-01

    The authors measured the vapor pressure of chlorodifluoromethane (commonly known as R22) at temperatures between 217.1 and 248.5 K and of 1,1,1,2-tetrafluoroethane (commonly known as R134a) in the temperature range 214.4 to 264.7 K using a comparative ebulliometer. For 1,1,1,2-tetrafluoroethane at pressures between 220.8 and 1017.7 kPa (corresponding to temperatures in the range 265.6 to 313.2 K), additional measurements were made with a Burnett apparatus. The results have been combined for 1, 1, 1, 2-tetrafluoroethane with those already published from this laboratory at higher pressures to obtain a smoothing equation for the vapor pressure from 215 K to the critical temperature. For chlorodifluoromethane the results have been combined with certain published results to provide an equation for the vapor pressure at temperatures from 217 K to the critical temperature. 58 refs., 6 figs., 2 tabs.

  16. Adsorption of dichlorodifluoromethane, chlorodifluoromethane, chloropentafluoroethane, 1,1-difluoroethane, and 1,1,1,2-tetrafluoroethane on silica gel

    SciTech Connect

    Frere, M.; Berlier, K.; Bougard, J.; Jadot, R. . Service de Thermodynamique)

    1994-10-01

    The CFC's (chlorofluorocarbons) are used as working refrigerants fluids. The most commonly used are R12, R22, and R502 (48.8% R22 and 51.2% R115). Recent concerns of the effects of CFC's on the ozone layer require the development of efficient recovery methods. One technique is to adsorb the fluids onto a porous medium such as silica gel. Thermodynamic data on the adsorption of dichlorodifluoromethane (R12), chlorodifluoromethane (R22), chloropentafluoroethane (R115), 1,1-difluoroethane (R152a), and 1,1,1,2-tetrafluoroethane (R134a) on silica gel are required for the design of recovery units. The results are presented here.

  17. Viscosity of saturated liquid for 1,1,1,2-tetrafluoroethane

    SciTech Connect

    Han, L.Z.; Zhu, M.S.; Li, X.Y.; Luo, D.

    1995-05-01

    In this paper, a capillary viscometer is described for measurement of the viscosity of 1,1,1,2-tetrafluoroethane (HFC-134a) under high pressure. The viscosity of saturated liquid HFC-134a has been measured over the temperature range of 233.15--333.15 K. The purity of the HFC-134a sample used in the experiment is 99.95 mass %. A saturated liquid viscosity correlation has also been proposed. The experimental data for various researchers are compared with the correlation.

  18. Viscosity of gaseous HFC-134a (1,1,1,2-tetrafluoroethane) under high pressures

    SciTech Connect

    Shibasaki-Kitakawa, N.; Takahashi, M.; Yokoyama, C.

    1998-09-01

    The viscosity of gaseous HFC-134a (1,1,1,2-tetrafluoroethane) was measured with an oscillating disk viscometer of the Maxwell type from 298.15 to 398.15 K at pressures up to 5.5 MPa. Intermolecular potential parameters for the Lennard-Jones 12-6 model were determined from the viscosity data at 0.1 MPa. The viscosity equation developed by Krauss et al. was applied to correlate the present viscosity data. In addition, the correlations proposed by Stiel and Thodos and by Lee and Thodos were tested for fitting the experimental viscosity data.

  19. Vapor pressures and gas-phase PVT data for 1,1,1,2-tetrafluoroethane

    SciTech Connect

    Weber, L.A. )

    1989-05-01

    The authors present new data for the vapor pressure and PVT surface of 1,1,1,2-tetrafluoroethane (Refrigerant 134a) in the temperature range 40{degree}C (313 K) to 150{degree}C (423 K). The PVT data are for the gas phase at densities up to one-half critical. Densities of the saturated vapor are derived at five temperatures from the intersections of the experimental isochores with the vapor pressure curve. The data are represented analytically in order to demonstrate experimental precision and to facilitate calculation of thermodynamic properties.

  20. Stability and activity of lipase in subcritical 1,1,1,2-tetrafluoroethane (R134a).

    PubMed

    Yu, Gang; Xue, Yong; Xu, Wei; Zhang, Jing; Xue, Chang Hu

    2007-12-01

    The stability and activity of commercial immobilized lipase from Candida antarctica (Novozym 435) in subcritical 1,1,1,2-tetrafluoroethane (R134a) was investigated. The esterification of oleic acid with glycerol was studied as a model reaction in subcritical R134a and in solvent-free conditions. The results indicated that subcritical R134a treatment led to significant increase of activity of Novozym 435, and a maximum residual activity of 300% was measured at 4 MPa, 30 degrees C after 7 h incubation. No deactivation of Novozym 435 treated with subcritical R134a under different operation factors (pressure 2-8 MPa, temperature 30-60 degrees C, incubation time 1-12 h, water content 1:1, 1:2, 1:5 enzyme/water, depressurization rate 4 MPa/1 min, 4 MPa/30 min, 4 MPa/90 min) was observed. While the initial reaction rate was high in subcritical R134a, higher conversion was obtained in solvent-free conditions. Though the apparent conversion of the reaction is lower in subcritical R134a, it is more practicable, especially at low enzyme concentrations desired at commercial scales. PMID:17909872

  1. A small molecule focal adhesion kinase (FAK) inhibitor, targeting Y397 site: 1-(2-hydroxyethyl)-3, 5, 7-triaza-1-azoniatricyclo [3.3.1.1(3,7)]decane; bromide effectively inhibits FAK autophosphorylation activity and decreases cancer cell viability, clonogenicity and tumor growth in vivo.

    PubMed

    Golubovskaya, Vita M; Figel, Sheila; Ho, Baotran T; Johnson, Christopher P; Yemma, Michael; Huang, Grace; Zheng, Min; Nyberg, Carl; Magis, Andrew; Ostrov, David A; Gelman, Irwin H; Cance, William G

    2012-05-01

    Focal adhesion kinase (FAK) is a protein tyrosine kinase that is overexpressed in most solid types of tumors and plays an important role in the survival signaling. Recently, we have developed a novel computer modeling combined with a functional assay approach to target the main autophosphorylation site of FAK (Y397). Using these approaches, we identified 1-(2-hydroxyethyl)-3, 5, 7-triaza-1-azoniatricyclo [3.3.1.1(3,7)]decane; bromide, called Y11, a small molecule inhibitor targeting Y397 site of FAK. Y11 significantly and specifically decreased FAK autophosphorylation, directly bound to the N-terminal domain of FAK. In addition, Y11 decreased Y397-FAK autophosphorylation, inhibited viability and clonogenicity of colon SW620 and breast BT474 cancer cells and increased detachment and apoptosis in vitro. Moreover, Y11 significantly decreased tumor growth in the colon cancer cell mouse xenograft model. Finally, tumors from the Y11-treated mice demonstrated decreased Y397-FAK autophosphorylation and activation of poly (ADP ribose) polymerase and caspase-3. Thus, targeting the major autophosphorylation site of FAK with Y11 inhibitor is critical for development of cancer therapeutics and carcinogenesis field. PMID:22402131

  2. Generation and characterization of 1,2-diaryl-1,1,2,2-tetramethyldisilane cation radicals.

    PubMed

    Guirado, Gonzalo; Haze, Olesya; Dinnocenzo, Joseph P

    2010-05-21

    Nanosecond laser flash photolysis methods were used to generate and spectrally characterize the cation radicals of 1,2-diaryl-1,1,2,2,-tetramethyldisilanes (Ar = p-X-Ph, X = H, CH(3), OCH(3)) in hexafluoroisopropanol (HFIP) at room temperature. The disilane cation radicals rapidly reacted with methanol, with bimolecular rate constants ranging from 0.63 to 2.1 x 10(8) M(-1) s(-1). The cation radicals were found to react with tert-butanol 4-5 times more slowly than methanol, consistent with a small steric effect for nucleophile-assisted fragmentation of the Si-Si bond. The standard potentials for oxidation of the disilanes in HFIP were determined by two different methods: first, by measuring equilibrium constants for electron exchange between the disilanes and the cation radical of hexaethylbenzene and, second, by combining electrochemical data from cyclic voltammetry with the lifetimes of the disilane cation radicals measured by laser flash photolysis in the same media. Agreement between the two methods was excellent (1,2-di-p-methoxyphenyl-1,1,2,2,-tetramethyldisilane by slow scan cyclic voltammetry in acetonitrile was not found to be reversible, in contrast to prior literature reports. Possible explanations for the prior results are proposed. PMID:20405871

  3. R-134a (1,1,1,2-Tetrafluoroethane) Inhalation Induced Reactive Airways Dysfunction Syndrome.

    PubMed

    Doshi, Viral; Kham, Nang; Kulkarni, Shreedhar; Kapitan, Kent; Henkle, Joseph; White, Peter

    2016-01-01

    R-134a (1,1,1,2-tetrafluoroethane) is widely used as a refrigerant and as an aerosol propellant. Inhalation of R-134a can lead to asphyxia, transient confusion, and cardiac arrhythmias. We report a case of reactive airways dysfunction syndrome secondary to R-134a inhalation. A 60-year-old nonsmoking man without a history of lung disease was exposed to an air conditioner refrigerant spill while performing repairs beneath a school bus. Afterward, he experienced worsening shortness of breath with minimal exertion, a productive cough, and wheezing. He was also hypoxic. He was admitted to the hospital for further evaluation. Spirometry showed airflow obstruction with an FEV1 1.97 L (45% predicted). His respiratory status improved with bronchodilators and oral steroids. A repeat spirometry 2 weeks later showed improvement with an FEV1 2.5 L (60% predicted). Six months after the incident, his symptoms had improved, but he was still having shortness of breath on exertion and occasional cough. PMID:25137406

  4. Orientational relaxations in solid (1,1,2,2)tetrachloroethane.

    PubMed

    Tripathi, P; Mitsari, E; Romanini, M; Serra, P; Tamarit, J Ll; Zuriaga, M; Macovez, R

    2016-04-28

    We employ dielectric spectroscopy and molecular dynamic simulations to investigate the dipolar dynamics in the orientationally disordered solid phase of (1,1,2,2)tetrachloroethane. Three distinct orientational dynamics are observed as separate dielectric loss features, all characterized by a simply activated temperature dependence. The slower process, associated to a glassy transition at 156 ± 1 K, corresponds to a cooperative motion by which each molecule rotates by 180° around the molecular symmetry axis through an intermediate state in which the symmetry axis is oriented roughly orthogonally to the initial and final states. Of the other two dipolar relaxations, the intermediate one is the Johari-Goldstein precursor relaxation of the cooperative dynamics, while the fastest process corresponds to an orientational fluctuation of single molecules into a higher-energy orientation. The Kirkwood correlation factor of the cooperative relaxation is of the order of one tenth, indicating that the molecular dipoles maintain on average a strong antiparallel alignment during their collective motion. These findings show that the combination of dielectric spectroscopy and molecular simulations allows studying in great detail the orientational dynamics in molecular solids. PMID:27131555

  5. 26 CFR 1.1-3 - Change in rates applicable to taxable year.

    Code of Federal Regulations, 2011 CFR

    2011-04-01

    ... 26 Internal Revenue 1 2011-04-01 2009-04-01 true Change in rates applicable to taxable year. 1.1-3 Section 1.1-3 Internal Revenue INTERNAL REVENUE SERVICE, DEPARTMENT OF THE TREASURY INCOME TAX INCOME TAXES Normal Taxes and Surtaxes § 1.1-3 Change in rates applicable to taxable year. For computation...

  6. Combustibility Tests of 1,1,1,2-tetrafluoroethane in a Simulated Compressor Cylinder

    NASA Technical Reports Server (NTRS)

    Babcock, Dale A.; Bruce, Robert A.

    1997-01-01

    The advantages of high-molecular-weight gas (heavy gas) as a wind-tunnel medium have been recognized for some time. The current heavy gas of choice chlorofluorocarbon-12(CFC-12) (refrigerant R12) for the Transonic Dynamics Tunnel(TDT) must be replaced because manufacture of this gas ceased in 1995. An attractive replacement is 1,1,1,2-tetrafluoroethane (refrigerant R134a). Acceptable properties of this gas include molecular weight and speed of sound. Its vapor pressure allows simplified reclamation from mixtures with air. However, it is recognized that R134a is combustible under certain conditions of temperature, pressure, and concentration. A comprehensive study was conducted to identify those conditions and the influence of various parameters on the combustibility of the gas-air mixture.

  7. Adsorption of 1,1,1,2-tetrafluoroethane by various adsorbents

    SciTech Connect

    Lin, S.H.; Lin, R.C.

    1999-11-01

    Experiments have been conducted to investigate gas-phase adsorption characteristics of 1,1,1,2-tetrafluoroethane (HFC-134a) by activated carbon fiber, extruded activated carbon, granular activated carbon, activated alumina, and molecular sieve. HGC-134a is currently regarded as an excellent replacement for chlorofluorocarbon-12, a refrigerating and cooling agent extensively used previously in all automobiles and many cooling systems. Performances of HFC-134a adsorption were characterized by the equilibrium adsorption capacity, time to reach equilibrium, and desorption efficiency of exhausted adsorbent. A simple thermal treatment process with proper operating temperature and treatment duration was found to be effective for the regeneration of exhausted absorbents. Adsorption isotherms of the empirical Freundlich and Hossens types were observed to adequately represent the equilibrium adsorption data. A mass transfer model based on the pseudo steady state squared driving force was adopted to describe the mass transfer process of HFC-134a adsorption.

  8. High-Pressure Viscosity Measurements of 1,1,1,2-Tetrafluoroethane

    NASA Astrophysics Data System (ADS)

    Laesecke, Arno; Bair, Scott

    2011-05-01

    Viscosity measurements have been carried out with a falling-cylinder instrument in the compressed liquid and supercritical regions of the hydrofluorocarbon 1,1,1,2-tetrafluoroethane (R134a). A highly pure sample was used. The measurement region at temperatures from 293.15 K to 438.15 K with pressures from 10 MPa to 400 MPa extends the existing data range substantially. With estimated uncertainties of 3.5 % for viscosity, the greater of 1 MPa or 0.5 % for pressure, and 0.4 K for temperature, the new results can be used to reconcile inconsistencies between literature data sets. They also provide a test of the extrapolation capability of existing viscosity correlations for this fluid and enable the development of a more accurate and wider ranging formulation.

  9. High resolution FTIR spectroscopy of 1,1,1,2-tetrafluoroethane: ν6

    NASA Astrophysics Data System (ADS)

    Thompson, Christopher D.; Robertson, Evan G.; Evans, Corey J.; McNaughton, Don

    2003-03-01

    High resolution FTIR spectra of 1,1,1,2-tetrafluoromethane (R134a) were recorded using both an enclosive flow cell and a supersonic jet expansion. The temperature in the collisionally cooled enclosive flow was approximately 150 K, whilst in the jet a rotational temperature of 65 K was achieved. A rovibrational analysis was performed for ν6, an a/b hybrid band at 1104.5 cm-1. Least squares fits were used to derive effective rotational and centrifugal distortion constants for ν6 using a total of 799 assigned transitions with quantum numbers up to Ka=21 and J=32. A second fit is presented considering the Coriolis interactions with two dark state combination bands perturbing the rotational structure of the fundamental, fitting a total of 1118 lines and with quantum numbers up to Ka=21 and J=42.

  10. Ultrasonic speeds in compressed liquid and vapor pressures for 1,1,1,2-tetrafluoroethane

    SciTech Connect

    Takagi, T.

    1996-09-01

    Ultrasonic speeds in the liquid phase of 1,1,1,2-tetrafluoroethane (CF{sub 3}CH{sub 2}F) have been measured from 243.11 K to 333.15 K and from near the saturation line to about 30 MPa. The measurements were made using a sing-around technique employing a fixed path acoustic interferometer operated at a frequency of 2 MHz. The probable uncertainty in the results was no greater than {+-}0.2% except in the low-density region at near the saturation line at higher temperatures. The vapor pressures have also been observed to within {+-}10 kPa by monitoring the acoustic signal at vapor-liquid equilibrium. When these results were combined, the ultrasonic speeds for the saturated liquid were estimated to within {+-}1 m/s.

  11. Solubilization of hydrophilic compounds in 1,1,1,2-tetrafluoroethane with a cationic surfactant

    PubMed

    Li; Lee; Yu

    2000-03-15

    Solubilization of hydrophilic compounds was examined in liquid 1,1,1,2-tetrafluoroethane (R134a) in the presence of the cationic surfactant trioctylmethylammonium chloride (TOMAC). The absorption spectra of methyl orange in the TOMAC-containing R134a solutions were obtained. Significant blue shifts were observed in comparison with the spectrum of methyl orange in aqueous solution. The shifts decreased as the water-to-surfactant ratio, W0, increased. In addition, spectral measurements confirmed the dissolution of cytochrome c in R134a in the presence of TOMAC. R134a remains as a liquid under mild applied pressure and becomes gas under ambient conditions; it therefore separates from analytes of interest directly without further concentration when used as an extraction solvent. Accordingly, it may be applied to recover valuable hydrophilic substances of low concentration from aqueous solutions. PMID:10740881

  12. CH-stretching overtone spectroscopy of 1,1,1,2-tetrafluoroethane.

    PubMed

    Saar, Brian G; Steeves, Adam H; Thoman, John W; Howard, Daryl L; Schofield, Daniel P; Kjaergaard, Henrik G

    2005-06-23

    We have recorded the vibrational absorption spectrum of 1,1,1,2-tetrafluoroethane (HFC-134a) in the fundamental and first five CH-stretching overtone regions with the use of Fourier transform infrared, dispersive long-path, intracavity laser photoacoustic, and cavity ringdown spectroscopies. We compare our measured total oscillator strengths in each region with intensities calculated using an anharmonic oscillator local mode model. We calculate intensities with 1D, 2D, and 3D Hamiltonians, including one or two CH stretches and two CH stretches with the HCH bending mode, respectively. The dipole moment function is calculated ab initio with self-consistent-field Hartree-Fock and density functional theories combined with double- and triple-zeta-quality basis sets. We find that the basis set choice affects the total intensity more than the choice of the Hamiltonian. We achieve agreement between the calculated and measured total intensities of approximately a factor of 2 or better for the fundamental and first five overtones. PMID:16839056

  13. Molecular simulation of the binary mixture of 1-1-1-2-tetrafluoroethane and carbon dioxide.

    PubMed

    Do, Hainam; Wheatley, Richard J; Hirst, Jonathan D

    2011-09-14

    The refrigerant 1-1-1-2-tetrafluoroethane (R134a) is being phased out in Europe from 2011. This requires the adoption of alternatives, and the mixture of R134a with carbon dioxide (CO(2)) is a promising candidate. However, limited experimental data currently stymie evaluation of its performance in industrial applications. In this paper, we employ atomistic force fields and the configurational-bias Monte Carlo technique to study the vapour-liquid equilibrium of this mixture. We also characterize the microscopic structure of the mixture, which is not readily available from experiments. At 272 K and 11.55 bar, the average coordination number of the first solvation shell of R134a is 11 and that of CO(2) is eight. CO(2) does not alter the structure of R134a, but its structure is slightly changed, due to the presence of R134a. All pair interactions are sensitive to pressure and are more structured at lower pressure. CO(2) prefers to form clusters of two in the mixture and highly extended or percolating clusters are not found. PMID:21799989

  14. Extraction of astaxanthin from Euphausia pacific using subcritical 1, 1, 1, 2-tetrafluoroethane

    NASA Astrophysics Data System (ADS)

    Han, Yuqian; Ma, Qinchuan; Wang, Lan; Xue, Changhu

    2012-12-01

    Euphausia pacific is an important source of natural astaxanthin. Studies were carried out to assess the extractability of astaxanthin from E. pacific using subcritical 1, 1, 1, 2-tetrafluoroethane (R134a). To examine the effects of multiple process variables on the extraction yield, astaxanthin was extracted under various conditions of pressure (30-150 bar), temperature (303-343 K), time (10-50 min), flow rate (2-10 g min-1), moisture content (5.5%-63.61%), and particle size (0.25-0.109 mm). The results showed that the extraction yield increased with temperature, pressure, time and flow rate, but decreased with moisture content and particle size. A maximum yield of 87.74% was obtained under conditions of 100 bar, 333 K, and 30 min with a flow rate of 6 g min-1 and a moisture content of 5.5%. The substantial astaxanthin yield obtained under low-pressure conditions demonstrates that subcritical R134a is a good alternative to CO2 for extraction of astaxanthin from E. pacific.

  15. 26 CFR 1.1-3 - Change in rates applicable to taxable year.

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ... 26 Internal Revenue 1 2010-04-01 2010-04-01 true Change in rates applicable to taxable year. 1.1-3 Section 1.1-3 Internal Revenue INTERNAL REVENUE SERVICE, DEPARTMENT OF THE TREASURY INCOME TAX INCOME TAXES Normal Taxes and Surtaxes § 1.1-3 Change in rates applicable to taxable year. For computation of the tax for a taxable year during which...

  16. ACTIVITY OF 1, 1, 1- AND 1, 1, 3-TRICHLOROACETONES IN A CHROMOSOMAL ABERRATION ASSAY IN CHO CELLS AND THE MICRONUCLEUS AND SPERMHEAD ABNORMALITY ASSAYS IN MICE

    EPA Science Inventory

    1,1,1- and 1,1,3-trichloroacetones (TCA) result from the disinfection of municipal water supplies with chlorine, and are direct-acting mutagens in the Ames/Salmonella assay. The objective of this study was to further investigate the genotoxicity of these compounds in mammalian ce...

  17. Vapor-liquid equilibria for 1,1,1,2-tetrafluoroethane + 1-chloro-1,2,2,2-tetrafluoroethane and 1-chloro-1,2,2,2-tetrafluoroethane + 1-chloro-1,1-difluoroethane systems

    SciTech Connect

    Lee, J.; Lee, J.; Kim, H.

    1996-07-01

    Isothermal vapor-liquid equilibria were determined for two binary mixtures of refrigerants with a circulation type apparatus. The 1,1,1,2-tetrafluoroethane (HFC-134a) + 1-chloro-1,2,2,2-tetrafluoroethane (HCFC-124) system was studied at 296.45, 302.25, and 307.25 K. The 1-chloro-1,2,2,2-tetrafluoroethane (HCFC-124) + 1-chloro-1,1-difluoroethane (HCFC-142b) system was studied at 298.15 and 312.15 K. At each temperature, the pressure and vapor and liquid compositions were measured. Results were correlated with the Peng-Robinson equation of state.

  18. The 1:1 adduct of caffeine and 2-(1,3-dioxoisoindolin-2-yl)acetic acid

    PubMed Central

    Bhatti, Moazzam H.; Yunus, Uzma; Saeed, Sohail; Shah, Syed Raza; Wong, Wing-Tak

    2011-01-01

    In the crystal structure of the title adduct [systematic name: 2-(1,3-dioxoisoindolin-2-yl)acetic acid–1,3,7-trimethyl-1,2,3,6-tetra­hydro-7H-purine-2,6-dione (1/1)], C8H10N4O2·C10H7NO4, the components are linked by an O—H⋯N hydrogen-bond and no proton transfer occurs. PMID:22058908

  19. Synthesis of polyfunctional organochlorine compounds based on 1,1,1,2,3,3,4,4-octachlorobutane

    SciTech Connect

    Kaberdin, R.V.; Potkin, V.I.; Dubova, E.Yu.; Ol'dekop, Yu.A.

    1989-01-10

    2,3,3,4,4-Pentachlorobutyric acid was obtained with a preparative yield by the reaction of 1,1,1,2,3,3,4,4-octachlorobutane with oleum. The dehydroclorination of octachlorobutane with an equimolar amount of an aqueous solution of sodium hydroxide, catalyzed by triethylbenzylammonium chloride, takes place by the elimination of one molecule of hydrogen chloride from positions 1,2 and 2,3 with the formation of isomeric heptachlorobutenes. Hydrolysis of the latter with fuming nitric acid gave the difficulty obtainable 1,1,2,4,4-pentachloro-1-buten-3-one and Z-/alpha/,/beta/,/gamma/,/gamma/-tetrachlorocrotonic acid.

  20. Isothermal vapor-liquid equilibria for 1,1,1,2-tetrafluoroethane + propane and propane + 1,1,1,-trifluoroethane at 283.18 K

    SciTech Connect

    Stryjek, R.; Bobbo, S.; Camporese, R.

    1998-03-01

    Isothermal vapor-liquid equilibria (VLE) for the binary systems 1,1,1,2-tetrafluoroethane (R134a) + propane (R290) and propane + 1,1,1-trifluoroethane (R143a) were measured at 283.18 K using a recirculation apparatus in which the vapor phase was forced through the liquid. The phase composition at equilibrium was measured by gas chromatography, calibrating its response using gravimetrically prepared mixtures. The data were correlated using the Carnahan-Starling-De Santis and Peng-Robinson equations of state. The authors found positive homoazeotropes for R134a (1) + R290 (2) at a pressure P = 1,000.5 kPa and a composition x{sub 1} = 0.386, and for R290 (1) + R143a (2) at P = 796 kPa and x{sub 1} = 0.363. For the R134a + R290 there was a valid consistency with the values reported in the literature.

  1. Dehalogenimonas spp. can Reductively Dehalogenate High Concentrations of 1,2-Dichloroethane, 1,2-Dichloropropane, and 1,1,2-Trichloroethane

    PubMed Central

    2012-01-01

    The contaminant concentrations over which type strains of the species Dehalogenimonas alkenigignens and Dehalogenimonas lykanthroporepellens were able to reductively dechlorinate 1,2-dichloroethane (1,2-DCA), 1,2-dichloropropane (1,2-DCP), and 1,1,2-trichloroethane (1,1,2-TCA) were evaluated. Although initially isolated from an environment with much lower halogenated solvent concentrations, D. alkenigignens IP3-3T was found to reductively dehalogenate chlorinated alkanes at concentrations comparable to D. lykanthroporepellens BL-DC-9T. Both species dechlorinated 1,2-DCA, 1,2-DCP, and 1,1,2-TCA present at initial concentrations at least as high as 8.7, 4.0, and 3.5 mM, respectively. The ability of Dehalogenimonas spp. to carry out anaerobic reductive dechlorination even in the presence of high concentrations of chlorinated aliphatic alkanes has important implications for remediation of contaminated soil and groundwater. PMID:23046725

  2. Dehalogenimonas spp. can Reductively Dehalogenate High Concentrations of 1,2-Dichloroethane, 1,2-Dichloropropane, and 1,1,2-Trichloroethane.

    PubMed

    Maness, Andrew D; Bowman, Kimberly S; Yan, Jun; Rainey, Fred A; Moe, William M

    2012-01-01

    The contaminant concentrations over which type strains of the species Dehalogenimonas alkenigignens and Dehalogenimonas lykanthroporepellens were able to reductively dechlorinate 1,2-dichloroethane (1,2-DCA), 1,2-dichloropropane (1,2-DCP), and 1,1,2-trichloroethane (1,1,2-TCA) were evaluated. Although initially isolated from an environment with much lower halogenated solvent concentrations, D. alkenigignens IP3-3T was found to reductively dehalogenate chlorinated alkanes at concentrations comparable to D. lykanthroporepellens BL-DC-9T. Both species dechlorinated 1,2-DCA, 1,2-DCP, and 1,1,2-TCA present at initial concentrations at least as high as 8.7, 4.0, and 3.5 mM, respectively. The ability of Dehalogenimonas spp. to carry out anaerobic reductive dechlorination even in the presence of high concentrations of chlorinated aliphatic alkanes has important implications for remediation of contaminated soil and groundwater. PMID:23046725

  3. 78 FR 64243 - 1,1,1,2-Tetrafluoroethane From China; Institution of Antidumping and Countervailing Duty...

    Federal Register 2010, 2011, 2012, 2013, 2014

    2013-10-28

    ... amended. The amendments took effect on November 7, 2011. See 76 FR 61937 (Oct. 6, 2011) and the newly... COMMISSION 1,1,1,2-Tetrafluoroethane From China; Institution of Antidumping and Countervailing Duty... of an industry in the United States is materially retarded, by reason of imports from China of...

  4. Bubble point pressures for chlorodifluoromethane + 1,2-dichloro-1,1,2,2-tetrafluoroethane, bromotrifluoromethane + 1,2-dichloro-1,1,2,2-tetrafluoroethane, and bromotrifluoromethane + chloropentafluoroethane

    SciTech Connect

    Mishima, Kenji, Hongo, Masaru; Takagi, Toshiharu; Arai, Yasuhiko . Dept. of Industrial Chemistry)

    1993-01-01

    The bubble point pressures for chlorodifluoromethane (R22) + 1,2-dichloro-1,1,2,2-tetrafluoroethane (R114), bromotrifluoromethane (R13B1) + 1,2-dichloro-1,1,2,2-tetrafluoroethane (R114), and bromotrifluoromethane (R13B1) + chloropentafluoroethane (R115) were measured by a static method. Measurements were made at various compositions at temperatures from 298.15 K to near their critical temperature. The uncertainty of the pressures was estimated to be no greater than [plus minus]0.3%. The bubble point pressures for pure substances were correlated by the Wagner equation, and those for the mixtures were also correlated by the Wagner equation, using a corresponding states principle.

  5. Thermophysical properties of 1,1,1,2-tetrafluoroethane (R-134a)

    SciTech Connect

    Basu, R.S.; Wilson, D.P. )

    1989-05-01

    The present hypothesis of depletion of the stratospheric ozone layer by some chlorofluorocarbons has prompted a lot of research and development of new stratospherically safe fluids in various uses such as refrigerants, blowing agents in foams, aerosol propellants, solvents, and many other uses. In the areas of certain refrigeration needs 1,1,12-tetrafluoroethane (R-134a) has been considered as a possible alternate to the use of dichloro-difluoromethane (R-12), the most commonly used refrigerant. R-12 is estimated to have a higher potential for ozone depletion. This will require a large number of thermophysical property data to help in designing equipment and also in manufacturing R-134a. This paper is intended to fill that need. The paper details the measurement and correlation of some of the important thermophysical properties such as vapor pressure, liquid density, and pressure-volume-temperature. The measured P-V-T data have been used to generate a Martin-Hou-type equation of state for this fluid over a wide range of temperature and pressure. Correlating equations are also developed for vapor pressure, liquid density, and ideal-gas specific heat. Ideal-gas specific heat has been estimated from measured spectroscopic data. The correlating equations can be used to generate the thermodynamic tables and charts. The critical temperature of R-134a has also been measured. Critical density and pressure have been estimated from measured data. The data and the correlations presented here are expected to be very useful to the refrigeration industry in the development of R-134a as a working fluid for refrigeration applications.

  6. Substrate interactions in dehalogenation of 1,2-dichloroethane, 1,2-dichloropropane, and 1,1,2-trichloroethane mixtures by Dehalogenimonas spp.

    PubMed

    Dillehay, Jacob L; Bowman, Kimberly S; Yan, Jun; Rainey, Fred A; Moe, William M

    2014-04-01

    When chlorinated alkanes are present as soil or groundwater pollutants, they often occur in mixtures. This study evaluated substrate interactions during the anaerobic reductive dehalogenation of chlorinated alkanes by the type strains of two Dehalogenimonas species, D. lykanthroporepellens and D. alkenigignens. Four contaminant mixtures comprised of combinations of the chlorinated solvents 1,2-dichloroethane (1,2-DCA), 1,2-dichloropropane (1,2-DCP), and 1,1,2-trichloroethane (1,1,2-TCA) were assessed for each species. Chlorinated solvent depletion and daughter product formation determined as a function of time following inoculation into anaerobic media revealed preferential dechlorination of 1,1,2-TCA over both 1,2-DCA and 1,2-DCP for both species. 1,2-DCA in particular was not dechlorinated until 1,1,2-TCA reached low concentrations. In contrast, both species concurrently dechlorinated 1,2-DCA and 1,2-DCP over a comparably large concentration range. This is the first report of substrate interactions during chlorinated alkane dehalogenation by pure cultures, and the results provide insights into the chlorinated alkane transformation processes that may be expected for contaminant mixtures in environments where Dehalogenimonas spp. are present. PMID:23990262

  7. Incidence of infection in 39-month-old ewes with TMEM154 diplotypes "1 1," "1 3," and "3 3" after natural exposure to ovine progressive pneumonia virus.

    PubMed

    Leymaster, K A; Chitko-McKown, C G; Heaton, M P

    2015-01-01

    Production and well-being of sheep and goats in many countries are harmfully impacted by small ruminant lentiviruses (SRLV) that cause incurable, progressive diseases. Susceptibility to ovine progressive pneumonia virus (OPPV), the North American form of SRLV, is influenced by variants of the ovine transmembrane protein 154 gene (TMEM154). The experimental objective was to estimate additive and dominance effects of TMEM154 haplotypes 1 and 3 on susceptibility of breeding ewes to infection after natural exposure to OPPV from birth to 39 mo of age. Sires and dams were heterozygous for TMEM154 haplotypes 1 and 3, producing ewe lambs with diplotypes "1 1," "1 3," and "3 3." These lambs were raised by mature, infected dams to ensure natural, maternal exposure to OPPV. Ewe lambs (n = 108) were kept for breeding and joined an infected flock of ewes to guarantee natural, nonmaternal exposure to OPPV. Ewes were bred to lamb at 1, 2, and 3 yr of age. Serum samples were collected at breeding, 1 mo before lambing and shortly after weaning each year to monitor infection status to 39 mo of age. During the experiment, 9 of the 108 ewes died while uninfected and data collected on these ewes were not analyzed. Infection status of the remaining 99 ewes at 39 mo of age was analyzed using logistic regression procedures. Effects of ewe type of birth, ewe type of rearing, and breed type of dam were not detected (P > 0.10), and the estimated sire variance component was nil. Ewe diplotype affected infection status (P < 0.0001), as did additive (P < 0.0001) and dominance (P < 0.0022) effects. Predicted probabilities of infection for ewes with diplotypes "1 1," "1 3," and "3 3" were 0.10, 0.88, and 0.89, respectively, and confidence intervals for diplotypes "1 3" and "3 3" were distinct from "1 1." Haplotype 3 was completely dominant to haplotype 1 at 39 mo of age. The probability of infection for ewes with either diplotype "1 3" or "3 3" averaged 8.5 times that of ewes with diplotype "1 1

  8. Synthesis and crystal structure of 2-(4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol

    NASA Astrophysics Data System (ADS)

    Li, S.-J.; Shen, D.; Zhang, C.-Z.

    2015-11-01

    The title compound 2-(4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol was synthesized by the reaction of phenol with hexafluoroacetone using mesitylene as solvent and. methanesulfonic acid as catalist. The structure is determined by X-ray structure analysis. Two kinds of strong intermolecular hydrogen bonds O( Alk)-H···O( Ar)and O( Ar)-H···O( Alk) are formed in crystal. These hydrogen bonds connect the molecules into two-dimensional layers. Based on theoretical calculations of the electronic structure of the title compound, its application in fluoro-containing materials is predicted. The title compound may be employed to synthesize many organic fluoro-containing polymers, because alcoholic hydroxyl and phenolic hydroxyl are easily deprotonated.

  9. METABOLISM OF 1,1- AND 1,3- DICHLOROPROPENE: A MECHANISM OF BIOACTIVATION BY GLUTATHIONE

    EPA Science Inventory

    Glutathione transferases (GST) catalyze the reaction of glutathione (GSH) with haloalkenes via a nucleophilic vinylic substitution mechanism (SNV reaction). The source water contaminants 1,1-dichloropropene and 1,3-dichloropropene, which are under scrutiny by the U.S.EPA, were...

  10. Synthetic applications of polystyrene-supported 1,1,3,3-tetramethylguanidine.

    PubMed

    Coelho, Alberto; Crespo, Abel; Fernández, Franco; Biagini, PierFrancesco; Stefanachi, Angela; Sotelo, Eddy

    2008-12-01

    Several applications of polystyrene-supported 1,1,3,3-tetramethylguanidine (PS-TMG) in synthetic organic chemistry have been explored. This study evidenced the effectiveness and versatility of this new member of the supported guanidine superbases as an attractive candidate to replace the bases usually employed in organic synthesis during the implementation of environmentally friendly preparative processes. PMID:19075606

  11. Optimization of dehydrochlorination of waste 1,1,2-trichloroethane to vinylidene chloride

    SciTech Connect

    Milchert, E.; Pazdzioch, W.

    1999-02-01

    The influence of changes in the reaction parameters on the vinylidene chloride yield in dehydrochlorination of waste 1,1,2-trichloroethane has been investigated. The following parameters have been examined: temperature, the molar ratio of NaOH to 1,1,2-trichloroethane, and a flow rate of the raw materials at a constant NaOH concentration (10 wt %).

  12. Preparation of 1,1'-dinitro-3,3'-azo-1,2,4-triazole. [1,1'-dinitro-3,3'-azo-1,2,4-triazole

    DOEpatents

    Lee, K.Y.

    1985-03-05

    A new high density composition of matter, 1,1'-dinitro-3,3'-azo-1,2,4-triazole, has been synthesized using inexpensive, commonly available compounds. This compound has been found to be an explosive, and its use as a propellant is anticipated. 1 fig., 1 tab.

  13. Unconventional EGF-induced ERK1/2-mediated Kv1.3 endocytosis.

    PubMed

    Martínez-Mármol, Ramón; Comes, Núria; Styrczewska, Katarzyna; Pérez-Verdaguer, Mireia; Vicente, Rubén; Pujadas, Lluís; Soriano, Eduardo; Sorkin, Alexander; Felipe, Antonio

    2016-04-01

    The potassium channel Kv1.3 plays roles in immunity, neuronal development and sensory discrimination. Regulation of Kv1.3 by kinase signaling has been studied. In this context, EGF binds to specific receptors (EGFR) and triggers tyrosine kinase-dependent signaling, which down-regulates Kv1.3 currents. We show that Kv1.3 undergoes EGF-dependent endocytosis. This EGF-mediated mechanism is relevant because is involved in adult neural stem cell fate determination. We demonstrated that changes in Kv1.3 subcellular distribution upon EGFR activation were due to Kv1.3 clathrin-dependent endocytosis, which targets the Kv1.3 channels to the lysosomal degradative pathway. Interestingly, our results further revealed that relevant tyrosines and other interacting motifs, such as PDZ and SH3 domains, were not involved in the EGF-dependent Kv1.3 internalization. However, a new, and yet undescribed mechanism, of ERK1/2-mediated threonine phosphorylation is crucial for the EGF-mediated Kv1.3 endocytosis. Our results demonstrate that EGF triggers the down-regulation of Kv1.3 activity and its expression at the cell surface, which is important for the development and migration of adult neural progenitors. PMID:26542799

  14. Unconventional EGF-induced ERK1/2-mediated Kv1.3 endocytosis

    PubMed Central

    Martínez-Mármol, Ramón; Comes, Núria; Styrczewska, Katarzyna; Pérez-Verdaguer, Mireia; Vicente, Rubén; Pujadas, Lluís; Soriano, Eduardo; Sorkin, Alexander

    2016-01-01

    The potassium channel Kv1.3 plays roles in immunity, neuronal development and sensory discrimination. Regulation of Kv1.3 by kinase signaling has been studied. In this context, EGF binds to specific receptors (EGFR) and triggers tyrosine kinase-dependent signaling, which down-regulates Kv1.3 currents. We show that Kv1.3 undergoes EGF-dependent endocytosis. This EGF-mediated mechanism is relevant because is involved in adult neural stem cell fate determination. We demonstrated that changes in Kv1.3 subcellular distribution upon EGFR activation were due to Kv1.3 clathrin-dependent endocytosis, which targets the Kv1.3 channels to the lysosomal degradative pathway. Interestingly, our results further revealed that relevant tyrosines and other interacting motifs, such as PDZ and SH3 domains, were not involved in the EGF-dependent Kv1.3 internalization. However, a new, and yet undescribed mechanism, of ERK1/2-mediated threonine phosphorylation is crucial for the EGF-mediated Kv1.3 endocytosis. Our results demonstrate that EGF triggers the down-regulation of Kv1.3 activity and its expression at the cell surface, which is important for the development and migration of adult neural progenitors. PMID:26542799

  15. Transfusion of Plasma, Platelets, and Red Blood Cells in a 1:1:1 vs a 1:1:2 Ratio and Mortality in Patients With Severe Trauma

    PubMed Central

    Holcomb, John B.; Tilley, Barbara C.; Baraniuk, Sarah; Fox, Erin E.; Wade, Charles E.; Podbielski, Jeanette M.; del Junco, Deborah J.; Brasel, Karen J.; Bulger, Eileen M.; Callcut, Rachael A.; Cohen, Mitchell Jay; Cotton, Bryan A.; Fabian, Timothy C.; Inaba, Kenji; Kerby, Jeffrey D.; Muskat, Peter; O’Keeffe, Terence; Rizoli, Sandro; Robinson, Bryce R. H.; Scalea, Thomas M.; Schreiber, Martin A.; Stein, Deborah M.; Weinberg, Jordan A.; Callum, Jeannie L.; Hess, John R.; Matijevic, Nena; Miller, Christopher N.; Pittet, Jean-Francois; Hoyt, David B.; Pearson, Gail D.; Leroux, Brian; van Belle, Gerald

    2015-01-01

    IMPORTANCE Severely injured patients experiencing hemorrhagic shock often require massive transfusion. Earlier transfusion with higher blood product ratios (plasma, platelets, and red blood cells), defined as damage control resuscitation, has been associated with improved outcomes; however, there have been no large multicenter clinical trials. OBJECTIVE To determine the effectiveness and safety of transfusing patients with severe trauma and major bleeding using plasma, platelets, and red blood cells in a 1:1:1 ratio compared with a 1:1:2 ratio. DESIGN, SETTING, AND PARTICIPANTS Pragmatic, phase 3, multisite, randomized clinical trial of 680 severely injured patients who arrived at 1 of 12 level I trauma centers in North America directly from the scene and were predicted to require massive transfusion between August 2012 and December 2013. INTERVENTIONS Blood product ratios of 1:1:1 (338 patients) vs 1:1:2 (342 patients) during active resuscitation in addition to all local standard-of-care interventions (uncontrolled). MAIN OUTCOMES AND MEASURES Primary outcomes were 24-hour and 30-day all-cause mortality. Prespecified ancillary outcomes included time to hemostasis, blood product volumes transfused, complications, incidence of surgical procedures, and functional status. RESULTS No significant differences were detected in mortality at 24 hours (12.7% in 1:1:1 group vs 17.0% in 1:1:2 group; difference, −4.2% [95% CI, −9.6% to 1.1%]; P = .12) or at 30 days (22.4% vs 26.1%, respectively; difference, −3.7% [95% CI, −10.2% to 2.7%]; P = .26). Exsanguination, which was the predominant cause of death within the first 24 hours, was significantly decreased in the 1:1:1 group (9.2% vs 14.6% in 1:1:2 group; difference, −5.4% [95% CI, −10.4% to −0.5%]; P = .03). More patients in the 1:1:1 group achieved hemostasis than in the 1:1:2 group (86% vs 78%, respectively; P = .006). Despite the 1:1:1 group receiving more plasma (median of 7 U vs 5 U, P < .001) and

  16. Thermodynamic characterization of poly(1,1,1,3,3,3-hexafluoroisopropyl methacrylate) by inverse gas chromatography.

    PubMed

    Papadopoulou, Stella K; Panayiotou, Costas

    2012-03-16

    The thermodynamic characterization of a fluorinated methacrylic homopolymer was conducted by means of inverse gas chromatography (IGC) at infinite dilution. The polymer under study, poly(1,1,1,3,3,3-hexafluoroisopropyl methacrylate) (PHFIMA) was synthesized via a free radical polymerization reaction and was properly characterized prior to IGC measurements. The IGC characterization encompassed the calculation of the thermodynamic sorption parameters, the parameters of mixing at infinite dilution, the weight fraction activity coefficients and the Flory-Huggins interaction parameters of 15 probes. Moreover, the total and partial solubility parameters of the polymer were determined. The impact of the temperature and the chemical nature of the probes on the aforementioned thermodynamic parameters are discussed. Results demonstrate that PHFIMA is insoluble in almost every tested solvent, with the exception of chloroform, due to its proton donor character which is favorable for the formation of hydrogen bonds with the fluorine groups and the oxygen atoms of the carbonyl groups (proton acceptors) of the polymer. Furthermore, the total and dispersive solubility parameters descend in a linear manner with the increase of temperature, whereas the polar and hydrogen bonding solubility parameters increase when temperature rises, probably due to the conformational changes of the polymer on the solid support. PMID:22336261

  17. Vapor-liquid equilibria for the difluoromethane (HFC-32) + 1,1,1,2-tetrafluoroethane (HFC-134a) system

    SciTech Connect

    Chung, E.Y.; Kim, M.S.

    1997-11-01

    Isothermal vapor-liquid equilibrium data of the binary mixture of difluoromethane (HFC-32) + 1,1,1,2-tetrafluoroethane (HFC-134a) have been measured in the temperature range between 263 K and 323 K. The experiment was carried out with a circulation type apparatus with the measurement of temperature, pressure, and compositions of the liquid and vapor phases. The experimental data were correlated with the Peng-Robinson and Redlich-Kwong-Soave equations of state, and comparison with literature results has been made.

  18. Extrinsic allergic alveolitis with eosinophil infiltration induced by 1,1,1,2-tetrafluoroethane (HFC-134a): a case report.

    PubMed

    Ishiguro, Takashi; Yasui, Masahide; Nakade, Yusuke; Kimura, Hideharu; Katayama, Nobuyuki; Kasahara, Kazuo; Fujimura, Masaki

    2007-01-01

    A 22-year-old woman was admitted with symptoms of dyspnea and fever with pulmonary infiltrates noted on her chest X-ray study. She developed these symptoms in the workplace; her job included the removal of body hair using a diode-laser with 1,1,1,2-tetrafluoroethane (HFC134a, an alternative to chlorofluorocarbon) as a coolant. A chest X-ray examination revealed ground-glass opacities in the lower lung fields, and a chest computed tomographic study showed diffuse centrilobular opacities. An examination of the bronchoalveolar lavage fluid revealed increased lymphocytes with a slight increase in the number of eosinophils. An examination of the transbronchial biopsy specimens revealed eosinophil infiltration. A peripheral blood eosinophilia was also seen. The patient's symptoms, chest X-ray findings, and arterial blood gas analysis all returned to normal within a week. A challenge test of 1,1,1,2-tetrafluoroethane (HFC134a) inhalation was performed, which resulted in an elevation of body temperature, the development of a cough, and laboratory data indicating increased inflammation. We then determined the patient's diagnosis to be extrinsic allergic alveolitis with eosinophil infiltration, caused by HFC134a. PMID:17827848

  19. Measurements of the vapor-liquid coexistence curve and the critical parameters for 1,1,1,2-tetrafluoroethane

    SciTech Connect

    Kabata, Y.; Tanikawa, S.; Uematsu, M.; Watanabe, K. )

    1989-05-01

    Measurements of the vapor-liquid coexistence curve in the critical region for 1,1,1,2-tetrafluoroethane (R134a; CH{sub 2}FCF{sub 3}), which is currently considered as a prospective substitute for conventional refrigerant R12, have been performed by visual observation of the disappearance of the meniscus at the vapor-liquid interface within an optical cell. Twenty-seven saturated densities along the vapor-liquid coexistence curve between 208 and 999 kg {times} m{sup {minus}3} have been obtained in the temperature range 343 K to the critical temperature. The experimental uncertainties in temperature and density measurements have been estimated to be within {plus minus} 10 mK and {plus minus} 0.55%, respectively. On the basis of these measurements near the critical point, the critical temperature and the critical density for 1,1,1,2-tetrafluoroethane were determined in consideration of the meniscus disappearing level as well as the intensity of the critical opalescence. In addition, the critical exponent {beta} along the vapor-liquid coexistence curve has been determined in accord with the difference between the density of the saturated liquid and that of the saturated vapor.

  20. Electronic structure of PTCDA on Sn/Si(1 1 1)-2√{3}×2√{3}

    NASA Astrophysics Data System (ADS)

    Zhang, H. M.; Johansson, L. S. O.

    2014-08-01

    The electronic structures of PTCDA on the Sn/Si(1 1 1)-2√{3}×2√{3} surface have been thoroughly studied by high-resolution photoelectron spectroscopy and near-edge X-ray absorption fine structure (NEXAFS). Upon deposition of PTCDA, there is an unusual charge transfer from the Sn/Si(1 1 1)-2√{3}×2√{3} surface to the molecules. This is clearly shown by a new component in the Sn 4d core-level spectra that shifts towards higher binding energy. In contrast to the literature, the charge provided by Sn is donated to the carbonyl C instead of the O atoms. This is revealed by a new component in the C 1s core-level spectra that shifts towards lower binding energy. The charge transfer causes a splitting of the HOMO level in the valence band spectra. As indicated in the NEXAFS spectra, it also induces a splitting of the LUMO level of the molecules. For thick films the NEXAFS results suggest a layer by layer growth mode.

  1. IRIS Toxicological Review of 1,1,2,2-Tetrachloroethane (External Review Draft)

    EPA Science Inventory

    EPA is conducting a peer review of the scientific basis supporting the human health hazard and dose-response assessment of 1,1,2,2-tetrachloroethane that will appear on the Integrated Risk Information System (IRIS) database.

  2. Phase equilibria of CFC alternative refrigerant mixtures: Binary systems of isobutane + 1,1,1,2-tetrafluoroethane, + 1,1-difluoroethane, and + difluoromethane

    SciTech Connect

    Lim, J.S.; Park, J.Y.; Lee, B.G.; Lee, Y.W.; Kim, J.D.

    1999-12-01

    Isothermal vapor-liquid equilibria were measured in the binary systems 1,1,1,2-tetrafluoroethane + isobutane at 303.2 and 323.2 K, 1,1-difluoroethane + isobutane at 303.2, 313.2, 323.2, and 333.2 K, and difluoromethane + isobutane at 301.8 and 321.8 K in a circulation-type equilibrium apparatus. The experimental data were well correlated with the Peng-Robinson equation of state using the Wong and Sandler mixing rules.

  3. Human safety and pharmacokinetics of the CFC alternative propellants HFC 134a (1,1,1,2-tetrafluoroethane) and HFC 227 (1,1,1,2,3,3, 3-heptafluoropropane) following whole-body exposure.

    PubMed

    Emmen, H H; Hoogendijk, E M; Klöpping-Ketelaars, W A; Muijser, H; Duistermaat, E; Ravensberg, J C; Alexander, D J; Borkhataria, D; Rusch, G M; Schmit, B

    2000-08-01

    HFC 134a (1,1,1,2-tetrafluoroethane) and HFC 227 (1,1,1,2,3,3, 3-heptafluoropropane) are used to replace chlorofluorocarbons (CFCs) in refrigerant and aerosol applications, including medical use in metered-dose inhalers. Production and consumption of CFCs are being phased out under the Montreal Protocol on Substances that Deplete the Ozone Layer. The safety and pharmacokinetics of HFC 134a and HFC 227 were assessed in two separate double-blind studies. Each HFC (hydrofluorocarbon) was administered via whole-body exposure as a vapor to eight (four male and four female) healthy volunteers. Volunteers were exposed, once weekly for 1 h, first to air and then to ascending concentrations of HFC (1000, 2000, 4000, and 8000 parts per million (ppm)), interspersed with a second air exposure and two CFC 12 (dichlorodifluoromethane) exposures (1000 and 4000 ppm). Comparison of either HFC 134a or HFC 227 to CFC 12 or air gave no clinically significant results for any of the measured laboratory parameters. There were no notable adverse events, there was no evidence of effects on the central nervous system, and there were no symptoms of upper respiratory tract irritation. HFC 134a, HFC 227, and CFC 12 blood concentrations increased rapidly and in an exposure-concentration-dependent manner, although not strictly proportionally, and approached steady state. Maximum blood concentrations (C(max)) tended to be higher in males than females; in the HFC 227 study, these were statistically significantly (P < 0. 05) higher in males for each HFC 227 and CFC 12 exposure level. In the HFC 134a study, the gender difference in C(max) was only statistically significant (P < 0.05) for CFC 12 at 4000 ppm and HFC 134a at 8000 ppm. Following the end of exposure, blood concentrations declined rapidly, predominantly biphasically and independent of exposure concentration. For the HFC 134a study, the t(1/2)alpha (alpha elimination half-life) was short for both CFC 12 and HFC 134a (<11 min). The t(1/2

  4. Valence electronic structure and photofragmentation of 1,1,1,2-tetrafluoroethane (CF3-CH2F)

    NASA Astrophysics Data System (ADS)

    Kettunen, J. A.; Sankari, A.; Partanen, L.; Urpelainen, S.; Kivimäki, A.; Huttula, M.

    2012-06-01

    The electronic structure and fragmentation of the hydrofluorocarbon compound 1,1,1,2-tetrafluoroethane (CF3-CH2F) were studied using spectroscopical methods and quantum chemical calculations. Valence photoelectron spectra and the ionic fragmentation products were recorded with synchrotron radiation in the vacuum ultraviolet (VUV) region. The geometric and electronic structures of the CF3-CH2F molecule were calculated using the complete active space perturbation theory of second order. The calculated vertical ionization energies were used to interpret the experimental photoelectron spectrum. VUV photodissociation of the sample molecule was studied with photoelectron-photoion coincidence spectroscopy. Coincident ion yields are shown for several cations as a function of electron binding energy. The experimental data are discussed in comparison with theory and previous work.

  5. Enzymatic hydrolysis of chitin pretreated by rapid depressurization from supercritical 1,1,1,2-tetrafluoroethane toward highly acetylated oligosaccharides.

    PubMed

    Villa-Lerma, Guadalupe; González-Márquez, Humberto; Gimeno, Miquel; Trombotto, Stéphane; David, Laurent; Ifuku, Shinsuke; Shirai, Keiko

    2016-06-01

    The hydrolysis of chitin treated under supercritical conditions was successfully carried out using chitinases obtained by an optimized fermentation of the fungus Lecanicillium lecanii. The biopolymer was subjected to a pretreatment based on suspension in supercritical 1,1,1,2-tetrafluoroethane (scR134a), which possesses a critical temperature and pressure of 101°C and 40bar, respectively, followed by rapid depressurization to atmospheric pressure and further fibrillation. This methodology was compared to control untreated chitins and chitin subjected to steam explosion showing improved production of reducing sugars (0.18mg/mL), enzymatic hydrolysis and high acetylation (FA of 0.45) in products with degrees of polymerization between 2 and 5. PMID:26970920

  6. Glenn Goddard TDRSS Waveform 1.1.3 On-Orbit Performance Report

    NASA Technical Reports Server (NTRS)

    Chelmins, David T.

    2014-01-01

    The objective of the Space Communications and Navigation (SCaN) Testbed is to study the development, testing, and operation of software defined radios (SDRs) and their associated appliations in the operational space environment to reduce cost and risk for future space missions. This report covers the results of on-orbit performance testing completed using the Glenn Goddard Tracking and Data Relay Satellite System (TDRSS) waveform version 1.1.3 in the ground and space environments. The Glenn Goddard TDRSS (GGT) waveform, operating on the SCaN Testbed Jet Propulsion Laboratory (JPL) SDR, is capable of a variety of data rates and frequencies, operating using Binary Phase Shift Keying (BPSK).

  7. Beyond the Dimer and Trimer: Tetraspiro[2.1.2(5) .1.2(9) .1.2(13) .1(3) ] hexadecane-1,3,5,7-tetraone-the Cyclic Tetramer of Carbonylcyclopropane.

    PubMed

    Sedenkova, Kseniya N; Averina, Elena B; Grishin, Yuri K; Andriasov, Kristian S; Stepanova, Svetlana A; Roznyatovsky, Vitaly A; Kutateladze, Andrei G; Rybakov, Victor B; Albov, Dmitry V; Kuznetsova, Tamara S; Zefirov, Nikolay S

    2016-03-14

    Tetraspiro[2.1.2(5) .1.2(9) .1.2(13) .1(3) ]hexadecane-1,3,5,7-tetraone 4, a unique tetraketone containing a cyclooctane core and four spiroannelated cyclopropane moieties, represents the previously unknown cyclotetramer of carbonylcyclopropane. For this purpose oxidation of the parent polyspirocyclic hydrocarbon was examined under various oxidative conditions, and the reactivity of oxidants towards methylene groups of the eight-membered cycle, activated by adjacent spirocyclopropane rings, was evaluated and contrasted. Whereas the treatment of tetraspirohexadecane with ozone resulted in monooxidation, its reaction with methyl(trifluoromethyl)dioxirane afforded the product of four-fold oxidation, triketoalcohol 10. Subsequent oxidation of the latter with Dess-Martin periodinane gave the target tetraketone 4. PMID:26762227

  8. Investigations on metabolism and carcinogenicity of 1,1,2-trichloroethane.

    PubMed

    Norpoth, K; Heger, M; Müller, G; Mohtashamipur, E; Kemena, A; Witting, C

    1988-01-01

    Two groups of male and female Sprague-Dawley rats (50 animals/group per sex) were treated with either 15.37 or 46.77 mumole of 1,1,2-TCE in DMSO/rat for 2 years. The animals were treated once a week by s.c. injection of test compound in the skin of neck. Two groups of controls received either DMSO or no treatment at all. The incidence of benign mesenchymal and epithelial tumors was not significant when compared with either DMSO-treated or untreated controls. The animals treated with 46.77 mumole 1,1,2-TCE significantly developed sarcomas when compared with the untreated controls. In a further experiment, either 40 mumole or 160 mumole 1,1,2-TCE was injected into male Wistar rats and the metabolites, TdGA and HEMA, were determined in 24-h urine samples. Comparative studies were carried out giving equimolar amounts of chloroethanol and 2-chloroacetaldehyde diethyl acetal. Analysis of the metabolites showed that no detectable HEMA was excreted in urine after treatment of rats with 1,1,2-TCE or chloroethanol. TdGA was excreted in urine much more among chloroacetaldehyde-treated animals than among 1,1,2-TCE- or chloroethanol-treated rats. PMID:3350848

  9. FY14-Q1 1.2.1.3.ML.1 INL Biomass Feeding Survey Report

    SciTech Connect

    Tyler L. Westover

    2014-04-01

    Approximately 20 institutions were contacted by telephone and/or electronic mail and requested to provide responses to a survey on feeding biomass feedstock materials. Fourteen individuals responded. Responses from the participants, including information that was offered in addition to answers to the survey questions are summarized in this report, which fully meets the requirements of the milestone.

  10. Efficient Trapping of 1,2-Cyclohexadienes with 1,3-Dipoles.

    PubMed

    Lofstrand, Verner A; West, Frederick G

    2016-07-25

    1,2-Cyclohexadienes are transient intermediates that undergo rapid dimerization and intermolecular trapping with activated olefins and heteroatomic nucleophiles. Fluoride-mediated desilylative elimination of readily accessible 6-silylcyclohexene-1-triflates allows the mild, chemoselective, and functional-group tolerant generation of cyclic allene intermediates, which undergo efficient trapping reactions with stable 1,3-dipoles. The reactions proceed with high levels of both regio- and diastereoselectivity. The reaction of cyclic allenes with azides is accompanied by the facile loss of dinitrogen, resulting in the formation of tetrahydroindoles or polycylic aziridines depending on the azide employed. PMID:27219685

  11. Effect of B-Ions Substitution in [(K1/2Bi1/2)-(Na1/2Bi1/2)](Ti-B)O3 System with B=Zr, Fe1/2Nb1/2, Zn1/3Nb2/3 or Mg1/3Nb2/3

    NASA Astrophysics Data System (ADS)

    Yamada, Yasuyuki; Akutsu, Tatsuya; Asada, Hiroshi; Nozawa, Koji; Hachiga, Shinji; Kurosaki, Takeshi; Ikagawa, Osamu; Fujiki, Hiroyuki; Hozumi, Katsuhiro; Kawamura, Takeshi; Amakawa, Takashi; Hirota, Ken-ichi; Ikeda, Takuro

    1995-09-01

    Phase relationship in the [(K1/2Bi1/2)1- y(Na1/2Bi1/2) y](Ti1- xB x)O3 system with B=Zr, Fe1/2Nb1/2, Zn1/3Nb2/3 or Mg1/3Nb2/3 has been investigated by dielectric measurement and X-ray diffractometry. All of the bi-binary systems were solid-soluble throughout the entire composition range. With increasing y and x, ferroelectric Curie point decreased and the ɛ-T curve became flat. Composition dependence of the transition temperature was examined by varying x or y. Phase diagrams were mostly determined at room temperature on square diagrams except for a restricted area in the vicinity of (Na1/2B1/2)ZrO3, which involved a tetragonally distorted phase and could not be accounted for. The ferroelectric tetragonal phase was confined within a narrow range of x<0.1 and the rhombohedral phase was dominant in all of the systems studied here.

  12. Speed-of-sound measurements and ideal-gas heat capacity for 1,1,1,2-tetrafluoroethane and difluoromethane

    SciTech Connect

    Hozumi, T.; Sato, H.; Watanabe, K.

    1996-09-01

    The speed of sound in gaseous 1,1,1,2-tetrafluoroethane (R-134a, CF{sub 3}CH{sub 2}F) and difluoromethane (R-32, CH{sub 2}F{sub 2}) has been measured by using a spherical resonator. The measurements for R-134a have been carried out along two isotherms at 323 K and 343 K and at pressures up to 400 kPa for a total of 26 values. For R-32 the measurements were made at 308 K, 323 K, 333 K, and 343 K and at pressures up to 500 kPa for a total of 44 measurements. The experimental uncertainties for R-134a in temperature, pressure, and speed of sound are estimated to be not greater than {+-}6 mK, {+-}0.2 kPa, and {+-}0.0061%, respectively. The experimental uncertainties for R-32 in temperature, pressure, and speed of sound are estimated to be not greater than {+-}8 mK, {+-}0.2 kPa, and {+-}0.0061%, respectively. The purities of the R-134a and R-32 samples were better than 99.95% and 99.99% of area percent of the gas chromatography, respectively. The authors have determined the ideal-gas heat capacities and the second acoustic virial coefficients from the speed-of-sound measurements.

  13. Toxicokinetics of 1,1,1,2-tetrafluoroethane (HFC-134a) in male volunteers after experimental exposure.

    PubMed

    Gunnare, Sara; Ernstgård, Lena; Sjögren, Bengt; Johanson, Gunnar

    2006-11-01

    The aim of this study was to determine the uptake and disposition of inhaled 1,1,1,2-tetrafluoroethane (HFC-134a) in humans. Ten male volunteers were exposed to 500 ppm HFC-134a (2 h, 50 W exercise). The HFC-134a levels were monitored in blood, exhaled air and urine up to 19 h post-exposure. The concentration in blood increased rapidly, reaching a plateau of 9.4+/-1.9 microM (mean+/-S.D.) within 30 min, followed by a fast post-exposure decrease. HFC-134a in expired air decreased rapidly as well and in parallel with that in blood. The post-exposure urinary excretion was 0.002% of the inhaled amount, and the half-time was 58 min (pooled data). A physiologically based toxicokinetic (PBTK) model was developed for further analysis. Experimental and simulated time courses in blood and exhaled air agreed well in all 10 subjects. Further, the late decay in blood was consistent with a wash-out of HFC-134a from fat tissues, with a half-time of 114+/-21 min. The simulated relative uptake during exposure was 3.7+/-0.5%. No remarkable findings were observed in the electrocardiographic recordings. Fibrinogen in plasma increased 1 day after exposure, whereas no effects on C-reactive protein, serum amyloid A protein, D-dimer or uric acid were seen. Further studies are needed to investigate the possible inflammatory response. PMID:17030466

  14. Optimisation for subcritical fluid extraction of 17-methyltestosterone with 1,1,1,2-tetrafluoroethane for HPLC analysis.

    PubMed

    Han, Yuqian; Ma, Qinchuan; Lu, Jie; Xue, Yong; Xue, Changhu

    2012-12-15

    A simple, rapid and sensitive method was developed for determination of 17α-methyltestosterone in aquatic products by extraction with subcritical 1,1,1,2-tetrafluoroethane (R134a) extraction and high performance liquid chromatography (HPLC). Response surface methodology (RSM) was adopted to optimise extraction pressure, temperature and co-solvent volume. The optimum extraction conditions predicted within the experimental ranges were as follows: pressure 5 MPa, temperature 31°C, and co-solvent volume 3.35ml. The analysis was carried out on XDB-C(18) column (4.6 mm × 250 mm, 5 μm) with the mobile phase acetonitrile-water (55:45, v/v), flow rate 0.8 ml/min, temperature 30°C and wavelength 245 nm. Good linearity of detection was obtained for 17α-methyltestosterone between concentrations of 50-250 ng/ml, r(2)=0.999. The method was validated using samples fortified with 17α-methyltestosterone at levels of 10, 30 and 50 ng/g, the mean recovery exceeds 90%, and the RSD values were less than 10%. PMID:22980901

  15. Microscopic structure of liquid 1-1-1-2-tetrafluoroethane (R134a) from Monte Carlo simulation.

    PubMed

    Do, Hainam; Wheatley, Richard J; Hirst, Jonathan D

    2010-10-28

    1-1-1-2-tetrafluoroethane (R134a) is one of the most commonly used refrigerants. Its thermophysical properties are important for evaluating the performance of refrigeration cycles. These can be obtained via computer simulation, with an insight into the microscopic structure of the liquid, which is not accessible to experiment. In this paper, vapour-liquid equilibrium properties of R134a and its liquid microscopic structure are investigated using coupled-decoupled configurational-bias Monte Carlo simulation in the Gibbs ensemble, with a recent potential [J. Phys. Chem. B 2009, 113, 178]. We find that the simulations agree well with the experimental data, except at the vicinity of the critical region. Liquid R134a packs like liquid argon, with a coordination number in the first solvation shell of 12 at 260 K. The nearest neighbours prefer to be localized in three different spaces around the central molecule, in such a manner that the dipole moments are in a parallel alignment. Analysis of the pair interaction energy shows clear association of R134a molecules, but no evidence for C-HF type hydrogen bonding is found. The above findings should be of relevance to a broad range of fluoroalkanes. PMID:20830386

  16. Catalysis of liquid-phase dehydrochlorination of 1,1,2-trichloroethane

    SciTech Connect

    Shavanov, S.S.; Tolstikov, G.A.; Viktorov, G.A.; Shutenkova, T.V.

    1987-07-10

    It was shown that vinylidene chloride can be obtained in virtually quantitative yield by the use of triethylbenzylammonium alkoxides as catalysts of 1,1,2-trichloroethane dehydrochlorination. Catalyst anions containing an unsaturated carbon bond in the position relative to oxygen increase catalyst activity. The catalyst is present in the organic phase and is not transferred from one phase into the other.

  17. Diary of a Conversion--Lotus 1-2-3 to Symphony 1.1.

    ERIC Educational Resources Information Center

    Dunnewin, Larry

    1986-01-01

    Describes the uses of Lotus 1-2-3 (a spreadsheet-graphics-database program created by Lotus Development Corporation) and Symphony 1.1 (a refinement and expansion of Symphony 1.01 providing memory efficiency, speed, ease of use, greater file compatibility). Spreadsheet and graphics capabilities, the use of windows, database environment, and…

  18. Synthesis of 1,1'-dinitro-3,3'-azo-1,2,4-triazole

    SciTech Connect

    Lee, K.Y.

    1985-04-01

    A novel compound has been prepared and is a candidate for high-energy propellant applications. The 1,1'-dinitro-3,3'-azo-1,2,4-triazole (N-DNAT) has a density of 1.77 g/cm/sup 3/ and can be prepared from inexpensive starting materials.

  19. Preparation of 1,1'-dinitro-3,3'-azo-1,2,4-triazole

    DOEpatents

    Lee, Kien-Yin

    1986-01-01

    A new high density composition of matter, 1,1'-dinitro-3,3'-azo-1,2,4-triazole, has been synthesized using inexpensive, commonly available compounds. This compound has been found to be an explosive, and its use as a propellant is anticipated.

  20. 40 CFR 721.10435 - Phenol, 2-(1-methyl-1-phenylethyl)-4-(1,1,3,3-tetramethylbutyl)-.

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 40 Protection of Environment 32 2013-07-01 2013-07-01 false Phenol, 2-(1-methyl-1-phenylethyl)-4... Significant New Uses for Specific Chemical Substances § 721.10435 Phenol, 2-(1-methyl-1-phenylethyl)-4-(1,1,3... chemical substance identified as phenol, 2-(1-methyl-1-phenylethyl)-4-(1,1,3,3-tetramethylbutyl)- (PMN...

  1. 40 CFR 721.10435 - Phenol, 2-(1-methyl-1-phenylethyl)-4-(1,1,3,3-tetramethylbutyl)-.

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 40 Protection of Environment 31 2014-07-01 2014-07-01 false Phenol, 2-(1-methyl-1-phenylethyl)-4... Significant New Uses for Specific Chemical Substances § 721.10435 Phenol, 2-(1-methyl-1-phenylethyl)-4-(1,1,3... chemical substance identified as phenol, 2-(1-methyl-1-phenylethyl)-4-(1,1,3,3-tetramethylbutyl)- (PMN...

  2. 40 CFR 721.10205 - Formaldehyde, polymer with 1,3-benzenediol and 1,1′-methylenebis[isocyanatobenzene].

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 40 Protection of Environment 31 2014-07-01 2014-07-01 false Formaldehyde, polymer with 1,3... Significant New Uses for Specific Chemical Substances § 721.10205 Formaldehyde, polymer with 1,3-benzenediol... chemical substance identified as formaldehyde, polymer with 1,3-benzenediol and 1,1′-methylenebis (PMN...

  3. 40 CFR 721.10205 - Formaldehyde, polymer with 1,3-benzenediol and 1,1′-methylenebis[isocyanatobenzene].

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 40 Protection of Environment 32 2013-07-01 2013-07-01 false Formaldehyde, polymer with 1,3... Significant New Uses for Specific Chemical Substances § 721.10205 Formaldehyde, polymer with 1,3-benzenediol... chemical substance identified as formaldehyde, polymer with 1,3-benzenediol and 1,1′-methylenebis (PMN...

  4. 40 CFR 721.10205 - Formaldehyde, polymer with 1,3-benzenediol and 1,1′-methylenebis[isocyanatobenzene].

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... 40 Protection of Environment 32 2012-07-01 2012-07-01 false Formaldehyde, polymer with 1,3... Significant New Uses for Specific Chemical Substances § 721.10205 Formaldehyde, polymer with 1,3-benzenediol... chemical substance identified as formaldehyde, polymer with 1,3-benzenediol and 1,1′-methylenebis (PMN...

  5. 40 CFR 721.10205 - Formaldehyde, polymer with 1,3-benzenediol and 1,1′-methylenebis[isocyanatobenzene].

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... 40 Protection of Environment 31 2011-07-01 2011-07-01 false Formaldehyde, polymer with 1,3... Significant New Uses for Specific Chemical Substances § 721.10205 Formaldehyde, polymer with 1,3-benzenediol... chemical substance identified as formaldehyde, polymer with 1,3-benzenediol and 1,1′-methylenebis (PMN...

  6. 40 CFR 721.10571 - 1,3-Benzenediol, polymer with 1,1'-methylenebis[isocyanatobenzene].

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 40 Protection of Environment 31 2014-07-01 2014-07-01 false 1,3-Benzenediol, polymer with 1,1... Specific Chemical Substances § 721.10571 1,3-Benzenediol, polymer with 1,1'-methylenebis . (a) Chemical...-benzenediol, polymer with 1,1'-methylenebis (PMN P-08-611; CAS No. 1008753-84-1) is subject to reporting...

  7. 40 CFR 721.10571 - 1,3-Benzenediol, polymer with 1,1'-methylenebis[isocyanatobenzene].

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 40 Protection of Environment 32 2013-07-01 2013-07-01 false 1,3-Benzenediol, polymer with 1,1... Specific Chemical Substances § 721.10571 1,3-Benzenediol, polymer with 1,1'-methylenebis . (a) Chemical...-benzenediol, polymer with 1,1'-methylenebis (PMN P-08-611; CAS No. 1008753-84-1) is subject to reporting...

  8. 1,1'-[(1,3-Dihydroxypropane-2,2-diyl)dimethylene]dipyridinium bis-(hexa-fluoro-phosphate).

    PubMed

    Yuan, Ai-Lin; Zheng, Chun-Ling; Zhuang, Ling-Hua; Wang, Chang-Sheng; Wang, Guo-Wei

    2011-05-01

    The title compound, C(15)H(20)N(2)O(2) (2+)·2PF(6) (-), was prepared by anion exchange of two bromide ions in the ionic liquid 2,2'-bis-(pyridinium-1-ylmeth-yl)-propane-1,3-diol dibromide with potassium hexa-fluoro-phosphate. The two pyridine rings are planar (r.m.s. deviations = 0.008 and 0.00440 Å) and make a dihedral angle of 44.0 (2)°. Intermolecular O-H⋯F and C-H⋯F interactions occur. The four F atoms in each anion were refined as disordered over two sets of sites with an occupancy ration of 0.700 (19):0.300 (19). PMID:21754422

  9. Bifunctional catalysis of the dedeuteration of methoxyacetone-1,1,3,3,3-d

    SciTech Connect

    Hine, J.; Sinha, A.

    1984-06-15

    The dedeuteration of methoxyacetone-1,1,3,3,3-d/sub 5/ is subject to bifunctional catalysis by 3-(dimethylamino)-propylamine (3DP) and (1R,2S,3R,4R)-3-((dimethylamino)methyl)-1,7,7-trimethyl-2-norbornamine (DTN). These catalysts act by using their primary amino groups to transform the ketone to an iminium ion and their tertiary amino groups to transfer a deuteron internally, changing the iminium ion to an enamine. Although analogous monofunctional bases favor exchange at the methyl position relative to exchange at the methylene position by factors of up to 4-fold, bifunctional catalysis by the diamines used favors the methyl group by 11- to 15-fold. Exchange at the methylene group in the presence of DTN was strongly stereoselective. The pro-S deuteron was removed 12-20 times as rapidly as the pro-R deuteron. This is the result of the steric effect of the methoxy substituent. 19 references, 2 figures, 2 tables.

  10. Synthesis and antiviral activity of 1-(1,3-disubstitutedimidazolidyn-2-ylidene)-3-ethoxycarbonylmethylurea derivatives.

    PubMed

    Rządkowska, Marzena; Szacoń, Elżbieta; Kaczor, Agnieszka A; Rajtar, Barbara; Świątek, Łukasz; Polz-Dacewicz, Małgorzata; Matosiuk, Dariusz

    2016-06-01

    Novel 1-(1,3-disubstituted-imidazolidyn-2-ylidene)-3-ethoxycarbonylmethylurea derivatives (3a-3j) were obtained from appropriate 1-aryl-3-arylsulfonyl-1H-imidazolidine-2-imines (1a-1j) and ethyl isocyanatoacetate (2), which were subjected to condensation. Seven compounds were tested for their antiviral activity against HSV-1 and CVB3 viruses. Among the tested compounds, 3c was found to be active against HSV-1, proving that 4-methoxy substituent as R and 4-methyl substituent as R1 are most beneficial for activity against this virus. Furthermore, 3e and 3g were active against CVB3, which demonstrated that both 4-methyl and 4-chloro substitution is tolerated as R1, whereas 4-chloro and 2-methoxy substituents are best as R. It was also shown that the active compounds are characterized by relatively big surface area, small ovality, and greatest HOMO and LUMO energies in comparison to the rest of the compounds. PMID:25798689

  11. Technical specification for the Product Evaluation Management Information System (PREMIS) Version 1. 1. 2

    SciTech Connect

    Eaton, D.S.; Hall, R.C.; Orman, J.L.; Klamerus, J.

    1990-06-01

    This document contains the technical specifications and implementation details for the Product Evaluation Management Information System (PREMIS) Version 1.1.2. This document does not include the requirements analysis or design information and is not intended as a user's guide. The INGRES Applications-by-Forms (ABF) software development tool was used to specify and define the modules and screens which comprise the PREMIS application. Several external procedures are called by the ABF procedures; these have been written in VAX/VMS DCL (Digital Command Language) and SQL (Standard Query Language). These specifications together with the PREMIS information model and corresponding database definition constitute the PREMIS Version 1.1.2 technical specification and implementation description presented herein.

  12. Effect of water on hydrogenation of 1,3-butadiene over Au (1 1 1): A joint theoretical and experimental study

    NASA Astrophysics Data System (ADS)

    Bu, Weida; Zhao, Liang; Zhang, Zhicheng; Zhang, Xin; Gao, Jinsen; Xu, Chunming

    2014-01-01

    The effect of water on the hydrogenation of 1,3-butadiene over Au (1 1 1) was investigated based on density functional theory calculations and the results were compared with experimental study on the same reaction over Au/γ-Al2O3 catalysts prepared by different methods. All possible adsorption sites and geometry structures of hydrogen, water and 1,3-butadiene on Au (1 1 1) were considered in the adsorption energy calculations to obtain the optimized adsorption modes. The hydrogenation of 1,3-butadiene was found to be only feasible with dissociated H atoms adsorbed over Au (1 1 1). Our adsorption calculations suggest that H2O tended to block the active sites and inhibited the adsorption step, fully consistent with the rapid 1,3-butadiene conversion drop from above 40% to below 10% at low water concentration (<1200 ppm) in experiments. The transition state calculations indicate that water had little impact on the reaction step given slight change of energy barrier from 0.62 eV to 0.55 eV for the major route. This result validated the experimental finding that the conversion of 1,3-butadiene on Au/γ-Al2O3 catalysts had only a slight decrease in a high water concentration range.

  13. Photoemission currents in nitrous-oxide-saturated aqueous solutions of 1,2- and 1,3-propylene glycol

    SciTech Connect

    Kokilashvili, R.G.; Rotenberg, Z.A.

    1986-04-01

    This paper extends the study of photocurrent amplitude and phase measured during modulated illumination of a mercury electrode; the extension of work is to the two homologs of ethylene glycol (EG), 1, 3-propylene glycol (PG-1,3) and 1,2-propylene glycol (PG-1,2). A correlation may be recorded with the physicochemical properties of the corresponding solvents. EG and PG-1,2 are similar in their degrees of structuring and solvating powers, but they differ in these properties from PG-1,3. The reason is to be found in the formation of intramolecular hydrogen bonds between the OH groups in EG and PG-1,2.

  14. Detoxification of 1,1,2-trichloroethane to ethene by desulfitobacterium and identification of its functional reductase gene.

    PubMed

    Zhao, Siyan; Ding, Chang; He, Jianzhong

    2015-01-01

    1,1,2-trichloroethane (1,1,2-TCA) has become a common groundwater pollutant due to historically extensive utilization, improper disposal, as well as from incomplete dechlorination of 1,1,2,2-tetrachloroethane. Currently, limited information is available on microbial detoxification of 1,1,2-TCA. Desulfitobacterium sp. strain PR, which was isolated from an anaerobic bioreactor maintained to dechlorinate chloroethenes/ethanes, exhibited the capacity to dechlorinate 1,1,1-trichloroethane and chloroform. In this study, the dechlorinating ability of strain PR was further explored. Strain PR showed the capability to dechlorinate 1,1,2-TCA (~1.12 mM) predominantly to 1,2-dichloroethane (1,2-DCA) and chloroethane, and to trace amounts of vinyl chloride and ethene within 20 days. Strain PR coupled growth with dechlorination of 1,1,2-TCA to 1,2-DCA, while no cell growth was observed with dechlorination of 1,2-DCA to chloroethane. Later, through transcriptomic and enzymatic analysis, the reductive dehalogenase CtrA, which was previously reported to be responsible for 1,1,1-trichloroethane and chloroform dechlorination, was identified as the 1,1,2-TCA reductive dehalogenase. Since trichloroethene (TCE) is usually co-contaminated with 1,1,2-TCA, a co-culture containing Dehalococcoides mccartyi strain 11a capable of detoxifying TCE and 1,2-DCA and strain PR was established. Interestingly, this co-culture dechlorinated 1,1,2-TCA and TCE to the non-toxic end-product ethene within 48 days without chloroethane production. This novel pathway avoids production of the carcinogenic intermediate dechlorination product vinyl chloride, providing a more environmentally friendly strategy to treat 1,1,2-TCA. PMID:25835017

  15. Detoxification of 1,1,2-Trichloroethane to Ethene by Desulfitobacterium and Identification of Its Functional Reductase Gene

    PubMed Central

    Zhao, Siyan; Ding, Chang; He, Jianzhong

    2015-01-01

    1,1,2-trichloroethane (1,1,2-TCA) has become a common groundwater pollutant due to historically extensive utilization, improper disposal, as well as from incomplete dechlorination of 1,1,2,2-tetrachloroethane. Currently, limited information is available on microbial detoxification of 1,1,2-TCA. Desulfitobacterium sp. strain PR, which was isolated from an anaerobic bioreactor maintained to dechlorinate chloroethenes/ethanes, exhibited the capacity to dechlorinate 1,1,1-trichloroethane and chloroform. In this study, the dechlorinating ability of strain PR was further explored. Strain PR showed the capability to dechlorinate 1,1,2-TCA (~1.12 mM) predominantly to 1,2-dichloroethane (1,2-DCA) and chloroethane, and to trace amounts of vinyl chloride and ethene within 20 days. Strain PR coupled growth with dechlorination of 1,1,2-TCA to 1,2-DCA, while no cell growth was observed with dechlorination of 1,2-DCA to chloroethane. Later, through transcriptomic and enzymatic analysis, the reductive dehalogenase CtrA, which was previously reported to be responsible for 1,1,1-trichloroethane and chloroform dechlorination, was identified as the 1,1,2-TCA reductive dehalogenase. Since trichloroethene (TCE) is usually co-contaminated with 1,1,2-TCA, a co-culture containing Dehalococcoides mccartyi strain 11a capable of detoxifying TCE and 1,2-DCA and strain PR was established. Interestingly, this co-culture dechlorinated 1,1,2-TCA and TCE to the non-toxic end-product ethene within 48 days without chloroethane production. This novel pathway avoids production of the carcinogenic intermediate dechlorination product vinyl chloride, providing a more environmentally friendly strategy to treat 1,1,2-TCA. PMID:25835017

  16. 26 CFR 31.3306(b)(1)-1 - $3,000 limitation.

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ... 26 Internal Revenue 15 2010-04-01 2010-04-01 false $3,000 limitation. 31.3306(b)(1)-1 Section 31.3306(b)(1)-1 Internal Revenue INTERNAL REVENUE SERVICE, DEPARTMENT OF THE TREASURY (CONTINUED... SOURCE Federal Unemployment Tax Act (Chapter 23, Internal Revenue Code of 1954) § 31.3306(b)(1)-1...

  17. Vapor-liquid coexistence curves in the critical region and the critical temperatures and densities of 1,1,1,2-tetrafluoroethane (R-134a), 1,1,1-trifluoroethane (R-143a), and 1,1,1,2,3,3-hexafluoropropane (R-236ea)

    SciTech Connect

    Aoyama, H.; Kishizawa, G.; Sato, H.; Watanabe, K.

    1996-09-01

    The vapor-liquid coexistence curves in the critical region of 1,1,1,2-tetrafluoroethane (R-134a), 1,1,1-trifluoroethane (R-143a), and 1,1,1,2,3,3-hexafluoropropane (R-236ea) were measured by a visual observation of the meniscus disappearance in an optical cell. Seventeen saturated-vapor and -liquid densities have been measured for R-134a. Thirty-five saturated-vapor and -liquid densities have been measured for R-143a. Twenty-seven saturated-vapor and -liquid densities have been measured for R-236ea. The level and location of the meniscus, as well as the intensity of the critical opalescence were considered in the determination of the critical temperature and density for each fluid. R-134a was found to have (374.083 {+-} 0.010) K and (509 {+-} 1) kg/m{sup 3}, R-143a, (345.860 {+-} 0.010) K and (434 {+-} 1) kg/m{sup 3}, and R-236ea, (412.375 {+-} 0.015) K and (568 {+-} 1) kg/m{sup 3}.

  18. Feeding of the 1 1/2- isomers in stable Ir and Au isotopes

    SciTech Connect

    Fotiadis, Nikolaos; Nelson, Ronald O; Devlin, Matthew; Holloway, Shannon T; Kawano, Toshihiko; Talou, Patrick; Chadwick, Mark B; Becker, John A; Garrett, Paul E

    2008-01-01

    Excited states were studied and absolute partial {gamma}-ray cross sections were measured using the ({eta}, {eta}'{gamma}) reaction in {sup 191}Ir, {sup 193}Ir and {sup 197}Au. A Compton-suppressed germanium-detector array (GEANIE) for {gamma}-ray spectroscopy and the broad-spectrum pulsed neutron source of the Los Alamos Neutron Science Center's WNR facility were used for the measurement. The energy of the incident neutrons was determined using the time-of-flight technique. Absolute partial {gamma}-ray cross sections were measured up to incident neutron energy of 20 MeV for several transitions feeding directly the 1 1/2- isomers and ground states in {sup 191}Ir, {sup 193}Ir and {sup 197}Au. The feeding of the 1 1/2- isomers, which originate from the odd proton occupying the h{sub 1 1/2} orbital, was found for the three targets to be very similar and increasing relative to the feeding of the corresponding ground state with increasing neutron energy up to E{sub n} {approx} 10 MeV. Above this neutron energy the opening of the (n, 2{sub n}) reaction channel strongly affects the population of the isomers and leads to a decrease of their relative population compared to the population of the ground states. The experimental results are compared with theoretical predictions from the GNASH reaction model calculation implementing a version of the spin distribution for the pre-equilibrium reaction piece with either a compound nucleus spin distribution (CN-GNASH) or a Feshbach-Kerman-Koonin (FKK-GNASH) quantum mechanical spin distribution. The effects of the spin cutoff parameter values on the population of states are examined. Evidence is presented that FKK-GNASH provides a description of the experimental data that mitigates the need for adjustment of the level density parameter to fit the data.

  19. Synthesis, characterization and X-ray structure of glycosyl-1,2-isoxazoles and glycosyl-1,2-isoxazolines prepared via 1,3-dipolar cycloaddition

    NASA Astrophysics Data System (ADS)

    Gaamoussi, Issam; Fichtali, Ismail; Ben Tama, Abdeslem; El Hadrami, El Mestafa; Armentano, Donatella; De Munno, Giovani; Julve, Miguel; Stiriba, Salah-Eddine

    2013-09-01

    A convenient preparative method of a series of glycosyl-1,2-isoxazoles (6-11) and glycosyl-1,2-isoxazolines (15-20) by a simple and efficient 1,3-dipolar cycloaddition of a series of aryl nitrile oxide, generated in situ from aryl oximes (4-5), with a variety of O-propargyl glycosyles (1-3) or O-allyl glycosyles (12-14) respectively, is reported. The carbohydrate-containing 1,2-isoxazoles and 1,2-isoxazolines compounds were isolated in excellent yields (81-91%) and they were fully characterized by 1H, 13C NMR and mass spectrometry. The relative stereochemistry of the glycosyl-1,2-isoxazole 10 was confirmed by single crystal X-ray analysis. The molecular structure of 10 confirms the retention of both, the anomeric stereochemistry of the D-fructose as well as the placement of the acetal groups.

  20. Synthesis of N1-tritylethane-1,1,2,2-d4-1,2-diamine: a novel mono-protected C-deuterated ethylenediamine synthon

    SciTech Connect

    Yang, Jun; Hong, Kunlun; Bonnesen, Peter V

    2012-01-01

    A convenient and high-yield synthesis for N1-tritylethane-1,1,2,2-d4-1,2-diamine, a novel mono-protected ethylenediamine-C-d4, is reported. N1-tritylethane-1,1,2,2-d4-1,2-diamine was prepared in three steps from ethylene oxide-d4 in a combined yield in the range 68-76%. Also reported is a synthesis of ethylenediamine-C-d4 in two steps from 1,2-dibromoethane-d4 in a combined yield in the range 61-65%.

  1. 26 CFR 31.3306(b)(1)-1 - $3,000 limitation.

    Code of Federal Regulations, 2011 CFR

    2011-04-01

    ... 26 Internal Revenue 15 2011-04-01 2011-04-01 false $3,000 limitation. 31.3306(b)(1)-1 Section 31.3306(b)(1)-1 Internal Revenue INTERNAL REVENUE SERVICE, DEPARTMENT OF THE TREASURY (CONTINUED) EMPLOYMENT TAXES AND COLLECTION OF INCOME TAX AT SOURCE EMPLOYMENT TAXES AND COLLECTION OF INCOME TAX AT SOURCE Federal Unemployment Tax Act (Chapter...

  2. 49 CFR 174.105 - Routing shipments, Division 1.1 or 1.2 (explosive) materials.

    Code of Federal Regulations, 2013 CFR

    2013-10-01

    ... 49 Transportation 2 2013-10-01 2013-10-01 false Routing shipments, Division 1.1 or 1.2 (explosive... CARRIAGE BY RAIL Class I (Explosive) Materials § 174.105 Routing shipments, Division 1.1 or 1.2 (explosive) materials. Before a shipment of Division 1.1 or 1.2 (explosive) materials destined to a point beyond...

  3. 49 CFR 174.105 - Routing shipments, Division 1.1 or 1.2 (explosive) materials.

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ... 49 Transportation 2 2010-10-01 2010-10-01 false Routing shipments, Division 1.1 or 1.2 (explosive... CARRIAGE BY RAIL Class I (Explosive) Materials § 174.105 Routing shipments, Division 1.1 or 1.2 (explosive) materials. Before a shipment of Division 1.1 or 1.2 (explosive) materials destined to a point beyond...

  4. 77 FR 38799 - Draft Toxicological Review of 1,2,3-, 1,2,4-, and 1,3,5-Trimethylbenzene: In Support of the...

    Federal Register 2010, 2011, 2012, 2013, 2014

    2012-06-29

    ...EPA is announcing a 60-day public comment period and a public listening session for the external review draft human health assessment titled ``Toxicological Review of 1,2,3-, 1,2,4-, and 1,3,5- Trimethylbenzene: In Support of Summary Information on the Integrated Risk Information System (IRIS)'' (EPA/635/R-11/012A). The draft assessment was prepared by the National Center for Environmental......

  5. Unsteady hot streak simulation through a 1-1/2 stage turbine engine

    NASA Astrophysics Data System (ADS)

    Takahashi, R. K.; Ni, R. H.

    1991-06-01

    The temperature redistribution process in a 1-1/2 stage turbine (consisting of a first stator, first rotor, and second stator) was analyzed using an unsteady 3D Euler flow solver. The study concentrated on tracking a hot streak from the inlet of the first stator to the exit of the second stator. The redistribution of the hot streak in the second stator passage was very different from that in the rotor passage, with no signs of temperature segregation in the second stator passage, and with rotor-generated vortices which persist through the second stator passage and partake in redistributing the remains of the hot streak. The unsteady code predicts different time-averaged temperatures and secondary flow in the second stator passage than in the steady multistage code, although the steady code may be sufficient for predicting time-averaged pressure loadings on both rotor and second stator airfoils, and time-averaged secondary flow vortices in the rotor passage.

  6. Conformations of 1,2-dimethoxypropane and 5-methoxy-1,3-dioxane: are ab initio quantum chemistry predictions accurate?

    NASA Astrophysics Data System (ADS)

    Smith, Grant D.; Jaffe, Richard L.; Yoon, Do. Y.

    1998-06-01

    High-level ab initio quantum chemistry calculations are shown to predict conformer populations of 1,2-dimethoxypropane and 5-methoxy-1,3-dioxane that are consistent with gas-phase NMR vicinal coupling constant measurements. The conformational energies of the cyclic ether 5-methoxy-1,3-dioxane are found to be consistent with those predicted by a rotational isomeric state (RIS) model based upon the acyclic analog 1,2-dimethoxypropane. The quantum chemistry and RIS calculations indicate the presence of strong attractive 1,5 C(H 3)⋯O electrostatic interactions in these molecules, similar to those found in 1,2-dimethoxyethane.

  7. Rotational spectroscopy and molecular structure of the 1,1,2-trifluoroethylene-hydrogen chloride complex.

    PubMed

    Leung, Helen O; Marshall, Mark D; Ray, Margaret R; Kang, Justin T

    2010-10-21

    Fourier transform microwave spectra in the 6-20 GHz region are obtained for the complex formed between 1,1,2-trifluoroethylene and hydrogen chloride, including both (35)Cl and (37)Cl isotopomers. Analysis of the spectra provides rotational constants and additionally, the complete quadrupole hyperfine coupling tensor in both the inertial and principal electric field gradient axis systems. The inertial information contained in the rotational constants combined with the results of the hyperfine analysis provides the structure for CF(2)CHF-HCl. A primary, hydrogen bonding interaction exists between the HCl donor and the F atom geminal to the H atom on the substituted ethylene. The hydrogen bond is bent from linearity to allow a secondary interaction to form between this H atom and the Cl atom. Comparisons made to similar complexes involving both other protic acids (HF and HCCH) and fluoroethylenes (vinyl fluoride and 1,1-difluoroethylene) reveal the effects of varying gas phase hydrogen bond donor strength, of increasing fluorine substitution on fluorine atom nucleophilicity, and on the relative importance of steric versus electrostatic effects in determining the structures of these species. PMID:20873841

  8. Relative permittivity measurements of 1,1,1,2-tetrafluoroethane (HFC 134a), pentafluoroethane (HFC 125), and difluoromethane (HFC 32)

    SciTech Connect

    Abbott, A.P.; Eardley, C.A.; Tooth, R.

    1999-01-01

    The relative permittivity of HFC 134a, HFC 32, and HFC 125 was measured as a function of temperature and pressure, to cover the liquid and gaseous states. The temperature range studied was 303 to 403 K, and the pressure range was 4.0 to 30.0 MPa. The relative permittivity, {epsilon}, could be fitted to the reduced density {rho}{sub r} using the function ({epsilon} {minus} 1)/(2{epsilon} + 1). The dipole moment of HFC 134 a in the liquid phase has been calculated.

  9. THE BARRIERS TO RING ROTATION IN 1,1' ,4,4'-TETRA-t-BUTYLURANOCENE AND 1,1', 3,3'-TETRA-t-BUTYLFERROCENE

    SciTech Connect

    Luke, Wayne D.; Streitwieser, Jr., Andrew

    1980-10-01

    The {sup 1}H-NMR spectra of 1,1',4,4'~tetra-t~butyluranocene show a singlet for the t~butyl protons and three singlets for the ring protons. Coalescence occurs at -65 to -85°C with splitting of each peak at lower temperatures, corresponding to {Delta}G{sup {ne}} of rotation of 8.3 Kcal mol{sup -1} Coalescence was also observed for 1,1' ,3,3'- tetra-t~butylferrocene and a corresponding {Delta}G{sup {ne}} = 13.1 Kcal mol{sup 1} was obtained.

  10. Inhalation pharmacokinetics of 1,3-butadiene and 1,2-epoxybutene-3 in rats and mice.

    PubMed Central

    Laib, R J; Filser, J G; Kreiling, R; Vangala, R R; Bolt, H M

    1990-01-01

    Studies were conducted on inhalation pharmacokinetics of 1,3-butadiene and of its primary reactive metabolic intermediate 1,2-epoxybutene-3 in rats (Sprague-Dawley) and mice (B6C3F1). Investigations of inhalation pharmacokinetics of 1,3-butadiene revealed saturation kinetics of 1,3-butadiene metabolism in both species. For rats and mice linear pharmacokinetics apply at exposure concentrations below 1000 ppm 1,3-butadiene; saturation of 1,3-butadiene metabolism is observed at atmospheric concentrations of about 2000 ppm. The estimated maximal metabolic elimination rates were 400 mumole/hr/kg for mice and 200 mumole/hr/kg for rats. This shows that 1,3-butadiene is metabolized by mice at about twice the rate of rats. Investigations of inhalation pharmacokinetics of 1,2-epoxybutene-3 revealed major differences in metabolism of this compound between both species. No indication of saturation kinetics of 1,2-epoxybutene-3 metabolism could be observed in rats up to exposure concentrations of 5000 ppm, whereas in mice the saturation of epoxybutene metabolism became apparent at atmospheric concentrations of about 500 ppm. The estimated maximal metabolic rate for 1,2-epoxybutene-3 was 350 mumole/hr/kg in mice and greater than 2600 mumole/hr/kg in rats. When the animals are exposed to high concentrations of 1,3-butadiene, 1,2-epoxybutene-3 is exhaled by rats and mice. For rats 1,2-epoxybutene-3 concentration in the gas phase of the system reaches a plateau at about 4 ppm. For mice, 1,2-epoxybutene-3 concentration increases with exposure time until, at about 10 ppm, signs of acute toxicity are observed. Under these conditions hepatic nonprotein sulfhydryl compounds are virtually depleted in mice but not in rats.(ABSTRACT TRUNCATED AT 250 WORDS) PMID:2401272

  11. A study of the molecular structure and vibrational spectra of 1,3-dichloro-2-propanol and 1,1,1-trichloro-2-methyl-2-propanol (chlorobutanol).

    PubMed

    Badawi, Hassan M

    2012-02-15

    The conformational stability of 1,3-dichloro-2-propanol and 1,1,1-trichloro-2-methyl-2-propanol (chlorobutanol) was investigated by the DFT-B3LYP/6-311+G**, MP2/6-311+G** and MP4(SDQ)/6-311+G** levels of theory. From the calculations chlorobutanol was predicted to exist in a non-planar gauche structure. The planar cis and trans structures of chlorobutanol were calculated to be about 3kcal/mol higher in energy than the gauche structure. From the calculations 1,3-dichloro-2-propanol was predicted to exist in a Ggg1 and Ggg conformational mixture at ambient temperature. In the low energy structures of both alcohols the non-bonded Cl⋯H(O) distance was calculated to be of about 2.6-2.7Å. The observation of a broad and very intense band at about 3400cm(-1) in the infrared spectra of the two alcohols supports the presence of strong intermolecular Cl⋯H(O) dipolar interactions in their condensed phases. The analysis of the Raman spectra of 1,3-dichloro-2-propanol suggests the presence of a second high energy Ggg structure of the dichloride at room temperature. The vibrational frequencies of 1,3-dichloro-2-propanol and chlorobutanol in their low energy structures were computed at the B3LYP level and tentative vibrational assignments were made for their normal modes on the basis of combined calculated and experimental data. PMID:22154261

  12. A study of the molecular structure and vibrational spectra of 1,3-dichloro-2-propanol and 1,1,1-trichloro-2-methyl-2-propanol (chlorobutanol)

    NASA Astrophysics Data System (ADS)

    Badawi, Hassan M.

    2012-02-01

    The conformational stability of 1,3-dichloro-2-propanol and 1,1,1-trichloro-2-methyl-2-propanol (chlorobutanol) was investigated by the DFT-B3LYP/6-311+G**, MP2/6-311+G** and MP4(SDQ)/6-311+G** levels of theory. From the calculations chlorobutanol was predicted to exist in a non-planar gauche structure. The planar cis and trans structures of chlorobutanol were calculated to be about 3 kcal/mol higher in energy than the gauche structure. From the calculations 1,3-dichloro-2-propanol was predicted to exist in a Ggg1 and Ggg conformational mixture at ambient temperature. In the low energy structures of both alcohols the non-bonded Cl⋯H(O) distance was calculated to be of about 2.6-2.7 Å. The observation of a broad and very intense band at about 3400 cm -1 in the infrared spectra of the two alcohols supports the presence of strong intermolecular Cl⋯H(O) dipolar interactions in their condensed phases. The analysis of the Raman spectra of 1,3-dichloro-2-propanol suggests the presence of a second high energy Ggg structure of the dichloride at room temperature. The vibrational frequencies of 1,3-dichloro-2-propanol and chlorobutanol in their low energy structures were computed at the B3LYP level and tentative vibrational assignments were made for their normal modes on the basis of combined calculated and experimental data.

  13. Dynamic characterization of crystalline and glass phases of deuterated 1,1,2,2 tetrachloroethane

    SciTech Connect

    Pérez, Silvina C. Zuriaga, Mariano Serra, Pablo Wolfenson, Alberto; Negrier, Philippe; Tamarit, Josep Lluis

    2015-10-07

    A thorough characterization of the γ, β, and glass phases of deuterated 1,1,2,2 tetrachloroethane (C{sub 2}D{sub 2}Cl{sub 4}) via nuclear quadrupole resonance and Molecular Dynamic Simulations (MDSs) is reported. The presence of molecular reorientations was experimentally observed in the glass phase and in the β phase. In the β phase, and from MDS, these reorientations are attributed to two possible movements, i.e., a 180°  reorientation around the C{sub 2} molecular symmetry axis and a reorientation of the molecule between two non-equivalent positions. In the glass phase, the spin-lattice relaxation time T{sub 1} is of the order of 16 times lower than in the crystalline phase and varies as T{sup −1} below 100 K in good agreement with the strong quadrupolar relaxation observed in amorphous materials and in the glassy state of molecular organic systems. The activation energy of molecular reorientations in the glass phase (19 kJ/mol) is comparable to that observed in the glassy crystal of a “molecular cousin” compound, Freon 112 (C{sub 2}F{sub 2}Cl{sub 4}), for the secondary β-relaxation. Moreover, the on-site orientational motion of tetrachloroethane molecules offers a new indirect evidence of the prominent role of such orientational disorder in glassy dynamics.

  14. Unsteady Aero Computation of a 1 1/2 Stage Large Scale Rotating Turbine

    NASA Technical Reports Server (NTRS)

    To, Wai-Ming

    2012-01-01

    This report is the documentation of the work performed for the Subsonic Rotary Wing Project under the NASA s Fundamental Aeronautics Program. It was funded through Task Number NNC10E420T under GESS-2 Contract NNC06BA07B in the period of 10/1/2010 to 8/31/2011. The objective of the task is to provide support for the development of variable speed power turbine technology through application of computational fluid dynamics analyses. This includes work elements in mesh generation, multistage URANS simulations, and post-processing of the simulation results for comparison with the experimental data. The unsteady CFD calculations were performed with the TURBO code running in multistage single passage (phase lag) mode. Meshes for the blade rows were generated with the NASA developed TCGRID code. The CFD performance is assessed and improvements are recommended for future research in this area. For that, the United Technologies Research Center's 1 1/2 stage Large Scale Rotating Turbine was selected to be the candidate engine configuration for this computational effort because of the completeness and availability of the data.

  15. Fluorination of 1,2,3-, 1,2,4-, and 1,3,5-trihalobenzenes with potassium fluoride in dimethyl sulfone

    USGS Publications Warehouse

    Shiley, R.H.; Dickerson, D.R.; Finger, G.C.

    1972-01-01

    Three trifluorobenzenes were prepared by reaction of the corresponding trichlorobenzenes with potassium fluoride or pottassium fluoride-cesium fluoride mixtures in dimethyl sulfone. Molar yields were 12.8% for 1,2,3-, 8.3% for 1,2,4-, and 56.2% for 1,3,5-. Improved yields of the 1,2,3- (23.9%) and the 1,2,4- (34.0%) trifluorobenzenes were obtained from certain partially fluorinated intermediates. Several chlorofluorobenzene intermediates were obtained in goods yields by careful control of the reaction variables. The instability of the polyfluorobenzenes in the halogen-exchange reaction medium explains, in part, why only limited yields of the polyfluorobenzenes are obtained by using this method. ?? 1972.

  16. Enhanced dehydrochlorination of 1,1,2,2-tetrachloroethane by graphene-based nanomaterials.

    PubMed

    Li, Xuguang; Chen, Weifeng; Zhang, Chengdong; Li, Yao; Wang, Fanfan; Chen, Wei

    2016-07-01

    Graphene oxide (GO) and reduced graphene oxide (RGO) materials contain a variety of surface O-functional groups that are chemically reactive. When released into the environment these materials may significantly affect the abiotic transformation of organic contaminants, and therefore, may alter their fate and risks. We found that two GO and five RGO materials that varied in C/O ratio, hydrophobicity, and type/distribution of surface O-functionality all had catalytic effects on the dehydrochlorination of 1,1,2,2-tetrachloroethane (TeCA). Even though the catalytic effects of the materials originated from their deprotonated surface O-functional groups, which served as conjugated bases to catalyze the reaction, the catalytic efficiencies of the materials did not correlate strongly with their surface O contents. The spectroscopic evidence (X-ray photoelectron spectroscopy and Fourier transform infrared spectroscopy), surface charge data, and adsorption experiments demonstrated that the catalytic efficiencies of the GO/RGO materials were controlled by a complex interplay of the type and distribution of surface O-functionality, as well as adsorption affinity of the materials. Both Ca(2+) and Mg(2+) inhibited the catalytic efficiency of the materials by binding to the surface O-functional groups, and consequently, decreasing the basicity of the functional groups. At an environmentally relevant concentration of 10 mg/L, Suwannee River humic acid (used as a model dissolved organic matter) alone had little effect on the dehydrochlorination of TeCA. However, it could inhibit the catalytic efficiency of the GO/RGO materials by coating on their surface and thus, decreasing the adsorption affinity of these materials for TeCA. The findings further underline the potentially important impacts of nanomaterials on contaminant fate and effects in the environment. PMID:27107258

  17. Preparation and properties of polyformals obtained from 2,2-bis(4-hydroxyphenyl)-1,1,1,3,3,3,-hexafluoropropane and dichloromethane

    SciTech Connect

    Nakamura, S.; Suzuki, Y.; Tamura, E.; Kuriki, M.; Saegusa, Y.

    1993-12-31

    Fluorine-containing aromatic polyformal and copolyformals were prepared from 2,2-bis(4-hydroxyphenyl)-1,1,1,3,3,3,-hexafluoropropane (bis-phenol AF) and/or 2,2-bis(4-hydroxyphenyl)-propane (bisphenol A) with dichloromethane. High molecular-weight polyformal and copolyformals were obtained by using NMP as solvent and in the presence of KOH. The thermal stability was lowered with increasing fluorine content. The Tg increased monotonically with fluorine content from 89{degrees}C for bisphenol A polyformal to 17{degrees}C for bisphenol AF polyformal. Bisphenol a polyformal was soluble in limited solvents, whereas bisphenol AF polyformal was soluble in a wide variety of solvents such aprotic polar solvents, aromatic solvents and chlorinated hydrocarbons.

  18. Tunable Aryl Alkyl Ionic Liquids with Weakly Coordinating Tetrakis((1,1,1,3,3,3-hexafluoropropan-2-yl)oxy)borate [B(hfip)4 ] Anions.

    PubMed

    Kaliner, Maria; Rupp, Alexander; Krossing, Ingo; Strassner, Thomas

    2016-07-11

    Weakly coordinating borate or aluminate anions have recently been shown to yield interesting properties of the resulting ionic liquids (ILs). The same is true for large phenyl-substituted imidazolium cations, which can be tuned by the choice, position, or number of substituents on the aromatic ring. We were therefore interested to combine these aryl alkyl imidazolium cations with the weakly coordinating tetrakis((1,1,1,3,3,3-hexafluoropropan-2-yl)oxy)borate [B(hfip)4 ](-) anions to study the physical properties and viscosities of these ionic liquids. Despite the large size and high molecular weight of these readily available ILs, they are liquid at room temperature and show remarkably low glass transition points and relatively high decomposition temperatures. PMID:27333433

  19. Source of Selectivity in Oxidative Cross-Coupling of Aryls by Solvent Effect of 1,1,1,3,3,3-Hexafluoropropan-2-ol.

    PubMed

    Elsler, Bernd; Wiebe, Anton; Schollmeyer, Dieter; Dyballa, Katrin M; Franke, Robert; Waldvogel, Siegfried R

    2015-08-24

    Solvents such as 1,1,1,3,3,3-hexafluoroisopropanol (HFIP) with a high capacity for donating hydrogen bonds generate solvates that enter into selective cross-coupling reactions of aryls upon oxidation. When electric current is employed for oxidation, reagent effects can be excluded and a decoupling of nucleophilicity from oxidation potential can be achieved. The addition of water or methanol to the electrolyte allows a shift of oxidation potentials in a specific range, creating suitable systems for selective anodic cross-coupling reactions. The shift in the redox potentials depends on the substitution pattern of the substrate employed. The concept has been expanded from arene-phenol to phenol-phenol as well as phenol-aniline cross-coupling. This driving force for selectivity in oxidative coupling might also explain previous findings using HFIP and hypervalent iodine reagents. PMID:26189655

  20. Synthesis and X-ray Characterization of Alkali Metal 2-Acyl-1,1,3,3-tetracyanopropenides.

    PubMed

    Karpov, Sergey V; Grigor'ev, Arthur A; Kayukov, Yakov S; Karpova, Irina V; Nasakin, Oleg E; Tafeenko, Victor A

    2016-08-01

    A novel route for synthesis of 2-acyl-1,1,3,3-tetracyanopropenides (ATCN) salts in high yields and excellent purities starting from readily available methyl ketones, malononitrile, bromine, and alkali metal acetates is reported. The starting aryl(heteroaryl) methyl ketones were oxidized to the corresponding α-ketoaldehydes by new a DMSO-NaBr-H2SO4 oxidation system in yields up to 90% within a short reaction time of 8-10 min. The subsequent stages of ATCN preparation are realized in aqueous media without use of any toxic solvents, in accordance with principle 5 of "green chemistry". Lithium, sodium, potassium, rubidium, and cesium 2-benzoyl-1,1,3,3-tetracyanopropenides were characterized by X-ray diffraction analysis. These salts show a good potential for synthesis of five- and six-membered heterocycles and may serve as potentially useful ligands in coordination and supramolecular chemistry. PMID:27384963

  1. Launch Order, Launch Separation, and Loiter in the Constellation 1 1/2-Launch Solution

    NASA Technical Reports Server (NTRS)

    Stromgren, Chel; Cates, Grant; Cirillo, William

    2009-01-01

    The NASA Constellation Program (CxP) is developing a two-element Earth-to-Orbit launch system to enable human exploration of the Moon. The first element, Ares I, is a human-rated system that consists of a first stage based on the Space Shuttle Program's solid rocket booster (SRB) and an upper stage that consists of a four-crew Orion capsule, a service module, and a Launch Escape System. The second element, Ares V, is a Saturn V-plus category launch system that consists of the core stage with a cluster of six RS-68B engines and augmented with two 5.5-segment SRBs, a Saturn-derived J-2X engine powering an Earth Departure Stage (EDS), and the lunar-lander vehicle payload, Altair. Initial plans called for the Ares V to be launched first, followed the next day by the Ares I. After the EDS performs the final portion of ascent and subsequent orbit circularization, the Orion spacecraft then performs a rendezvous and docks with the EDS and its Altair payload. Following checkout, the integrated stack loiters in low Earth orbit (LEO) until the appropriate Trans-Lunar Injection (TLI) window opportunity opens, at which time the EDS propels the integrated Orion Altair to the Moon. Successful completion of this 1 1/2-launch solution carries risks related to both the orbital lifetime of the assets and the probability of achieving the launch of the second vehicle within the orbital lifetime of the first. These risks, which are significant in terms of overall system design choices and probability of mission success, dictated a thorough reevaluation of the launch strategy, including the order of vehicle launch and the planned time period between launches. The goal of the effort described in this paper was to select a launch strategy that would result in the greatest possible expected system performance, while accounting for launch risks and the cost of increased orbital lifetime. Discrete Event Simulation (DES) model of the launch strategies was created to determine the probability

  2. Theoretical studies on vicinal-tetrazine compounds: furoxano-1,2,3,4-tetrazine-1,3,5-trioxide (FTTO-α) and furoxano-1,2,3,4-tetrazine-1,3,7-trioxide (FTTO-β).

    PubMed

    Wang, Tianyi; Zhang, Tao; Xu, Liwen; Wu, Xionghui; Gong, Xuedong; Xia, Mingzhu

    2014-12-01

    The derivatives of 1,2,3,4-tetrazine may be promising candidates of high-energy density compounds and are receiving more and more attention. In this study, two 1,2,3,4-tetrazines, furoxano-1,2,3,4-tetrazine-1,3,5-trioxide (FTTO-α) and furoxano-1,2,3,4-tetrazine-1,3,7-trioxide (FTTO-β), were theoretically studied. The geometrical structures in gas phase were studied at the B3LYP/6-311++G(d,p) level of density functional theory (DFT). The gas phase enthalpies of formation were calculated by the homodesmotic reaction method. The enthalpies of sublimation and solid phase enthalpies of formation were predicted with corrections of electrostatic potential method at the B3PW91/6-31G(d,p) level. The detonation properties were estimated with the Kamlet-Jacobs equations based on the predicted densities and enthalpies of formation in solid state. The available free space in the lattice was calculated to evaluate their stability. Calculations of potential energy surface and structure interconversion thermodynamics under different temperatures were carried out to further confirm their stability. FTTOs have better performance than HMX and FTDO but are easy to decompose to 5,6-dinitroso-v-tetrazine 1,3-dioxide. A synthesis route for FTTO-β was proposed to provide a consideration for the further study. We believe FTTOs could be the key compounds to synthesize other v-tetrazines such as TTTO. PMID:25413679

  3. Volumetric Properties of the Mixture Pentafluoroethane C2HF5 + C2H2F4 1,1,1,2-Tetrafluoroethane (VMSD1541, LB3231_V)

    NASA Astrophysics Data System (ADS)

    Cibulka, I.; Fontaine, J.-C.; Sosnkowska-Kehiaian, K.; Kehiaian, H. V.

    This document is part of Subvolume A 'Binary Liquid Systems of Nonelectrolytes I' of Volume 26 'Heats of Mixing, Vapor-Liquid Equilibrium, and Volumetric Properties of Mixtures and Solutions' of Landolt-Börnstein Group IV 'Physical Chemistry'. It contains the Chapter 'Volumetric Properties of the Mixture Pentafluoroethane C2HF5 + C2H2F4 1,1,1,2-Tetrafluoroethane (VMSD1541, LB3231_V)' providing data from direct measurement of thermodynamic speed of sound at variable pressure and constant temperature and mole fraction.

  4. Vapor-liquid equilibrium, coexistence curve, and critical locus for pentafluoroethane + 1,1,1,2-tetrafluoroethane (R125/R134a)

    SciTech Connect

    Higashi, Yukihiro

    1999-03-01

    The vapor-liquid equilibrium for pentafluoroethane (R125) + 1,1,1,2-tetrafluoroethane (R134a) was measured along four isotherms between 283 K and 313 K. The vapor-liquid coexistence curve at constant composition near the mixture critical point was measured by the observation of the meniscus disappearance. The critical temperatures and critical densities of the 0.2670 and 0.6648 mole fraction of R125 were determined from the saturation densities along the coexistence curve in the critical region. In addition, the critical locus for the R125/R134a mixture is correlated as a function of composition.

  5. Synthesis and anticancer evaluation of 1,3,4-oxadiazoles, 1,3,4-thiadiazoles, 1,2,4-triazoles and Mannich bases.

    PubMed

    Megally Abdo, Nadia Youssef; Kamel, Mona Monir

    2015-01-01

    A series of 5-(pyridin-4-yl)-N-substituted-1,3,4-oxadiazol-2-amines (3a-d), 5-(pyridin-4-yl)-N-substituted-1,3,4-thiadiazol-2-amines (4a-d) and 5-(pyridin-4-yl)-4-substituted-1,2,4-triazole-3-thiones (5a-d) were obtained by the cyclization of hydrazinecarbothioamide derivatives 2a-d derived from isonicotinic acid hydrazide. Aminoalkylation of compounds 5a-d with formaldehyde and various secondary amines furnished the Mannich bases 6a-p. The structures of the newly synthesized compounds were confirmed on the basis of their spectral data and elemental analyses. All the compounds were screened for their in vitro anticancer activity against six human cancer cell lines and normal fibroblast cells. Sixteen of the tested compounds exhibited significant cytotoxicity against most cell lines. Among these derivatives, the Mannich bases 6j, 6m and 6p were found to exhibit the most potent activity. The Mannich base 6m showed more potent cytotoxic activity against gastric cancer NUGC (IC50=0.021 µM) than the standard CHS 828 (IC50=0.025 µM). Normal fibroblast cells WI38 were affected to a much lesser extent (IC50>10 µM). PMID:25948330

  6. Molten globule-like partially folded state of Bacillus licheniformis α-amylase at low pH induced by 1,1,1,3,3,3-hexafluoroisopropanol.

    PubMed

    Abd Halim, Adyani Azizah; Zaroog, Mohammed Suleiman; Kadir, Habsah Abdul; Tayyab, Saad

    2014-01-01

    Effect of 1,1,1,3,3,3-hexafluoroisopropanol (HFIP) on acid-denatured Bacillus licheniformis α -amylase (BLA) at pH 2.0 was investigated by far-UV CD, intrinsic fluorescence, and ANS fluorescence measurements. Addition of increasing HFIP concentrations led to an increase in the mean residue ellipticity at 222 nm (MRE 222 nm) up to 1.5 M HFIP concentration beyond which it sloped off. A small increase in the intrinsic fluorescence and a marked increase in the ANS fluorescence were also observed up to 0.4 M HFIP concentration, both of which decreased thereafter. Far- and near-UV CD spectra of the HFIP-induced state observed at 0.4 M HFIP showed significant retention of the secondary structures closer to native BLA but a disordered tertiary structure. Increase in the ANS fluorescence intensity was also observed with the HFIP-induced state, suggesting exposure of the hydrophobic clusters to the solvent. Furthermore, thermal denaturation of HFIP-induced state showed a non-cooperative transition. Taken together, all these results suggested that HFIP-induced state of BLA represented a molten globule-like state at pH 2.0. PMID:24977228

  7. Nuclear magnetic resonance evidence for the dimer formation of beta amyloid peptide 1-42 in 1,1,1,3,3,3-hexafluoro-2-propanol.

    PubMed

    Shigemitsu, Yoshiki; Iwaya, Naoko; Goda, Natsuko; Matsuzaki, Mizuki; Tenno, Takeshi; Narita, Akihiro; Hoshi, Minako; Hiroaki, Hidekazu

    2016-04-01

    Alzheimer's disease involves accumulation of senile plaques in which filamentous aggregates of amyloid beta (Aβ) peptides are deposited. Recent studies demonstrate that oligomerization pathways of Aβ peptides may be complicated. To understand the mechanisms of Aβ(1-42) oligomer formation in more detail, we have established a method to produce (15)N-labeled Aβ(1-42) suited for nuclear magnetic resonance (NMR) studies. For physicochemical studies, the starting protein material should be solely monomeric and all Aβ aggregates must be removed. Here, we succeeded in fractionating a "precipitation-resistant" fraction of Aβ(1-42) from an "aggregation-prone" fraction by high-performance liquid chromatography (HPLC), even from bacterially overexpressed Aβ(1-42). However, both Aβ(1-42) fractions after 1,1,1,3,3,3-hexafluoro-2-propanol (HFIP) treatment formed amyloid fibrils. This indicates that the "aggregation seed" was not completely monomerized during HFIP treatment. In addition, Aβ(1-42) dissolved in HFIP was found to display a monomer-dimer equilibrium, as shown by two-dimensional (1)H-(15)N NMR. We demonstrated that the initial concentration of Aβ during the HFIP pretreatment altered the kinetic profiles of Aβ fibril formation in a thioflavin T fluorescence assay. The findings described here should ensure reproducible results when studying the Aβ(1-42) peptide. PMID:26772162

  8. Syntheses, crystal structures and properties of two 1-D cadmium(II) coordination polymers based on 1,1'-(1,3-propanediyl)bis-1H-benzimidazole

    SciTech Connect

    Yang Huaixia; Meng Xiangru; Liu Yun; Hou Hongwei Fan Yaoting; Shen Xiaoqing

    2008-09-15

    The combination of framework-builders 1,1'-(1,3-propanediyl)bis-1H-benzimidazole (pbbm), Cd(II) ion and framework-regulator ClO{sub 4}{sup -} or SO{sub 4}{sup 2-} provides two new coordination polymers [Cd(pbbm){sub 2}(ClO{sub 4}){sub 2}]{sub n}(1) and {l_brace}[Cd(pbbm)SO{sub 4}(H{sub 2}O){sub 2}].CH{sub 3}OH{r_brace}{sub n}(2). Both of them display 1-D chain framework, but their detailed structures are clearly different from each other. 1 displays a 1-D ribbon of rings framework, 2 features an interesting infinite 1-D looped chain structure composed of two kinds of rings, the smaller 8-membered ring and the larger 20-membered ring. The antimicrobial activities of the two polymers were tested by the agar diffusion method and the results indicated that they exhibited antimicrobial activities against bacterial strands. The measurement of the non-isothermal kinetics of the thermal decomposition of 2 reveals that there are at least three steps that occur in its decomposition process. - Graphical abstract: Two new Cd(II)-containing complexes have been synthesized and characterized by single-crystal X-ray diffraction. The antimicrobial activity and the non-isothermal kinetics of the thermal decomposition of the polymers were also investigated. Display Omitted.

  9. Vapor-liquid equilibria for hydrogen fluoride + difluoromethane, + 1,1,1,2-tetrafluoroethane, and + 1-chloro-1,2,2,2-tetrafluoromethane at 283.3 and 298.2 K

    SciTech Connect

    Lee, J.; Kim, H.; Lim, J.S.; Kim, J.D.; Lee, Y.Y.

    1996-01-01

    The production of refrigerants involves the separation of multicomponent mixtures containing hydrogen fluoride, hydrogen chloride, and various chlorinated and fluorinated hydrocarbons. Therefore, it is essential to known the phase behavior of these mixtures. Isothermal vapor-liquid equilibria for hydrogen fluoride (HF) + difluoromethane (HFC-32), HF + 1,1,1,2-tetrafluoroethane (HFC-134a), and HF + 1-chloro-1,2,2,2-tetrafluoroethane (HCFC-124) were measured by the P-T-x method at 283.3 and 298.2 K. Vapor compositions were calculated from these results. Among these systems, the HF + HFC-134a and HF + HCFC-124 systems exhibit minimum boiling azeotropes at both temperatures.

  10. Equations of motion with respect to the (1+1+3) threading of a 5 D universe

    NASA Astrophysics Data System (ADS)

    Bejancu, Aurel

    2016-01-01

    We continue our research work started in Bejancu (Eur Phys J C 75:346, 2015), and obtain in a covariant form the equations of motion with respect to the (1+1+3) threading of a 5 D universe (bar{M}, bar{g}). The natural splitting of the tangent bundle of bar{M} leads to the study of three categories of geodesics: spatial geodesics, temporal geodesics, and vertical geodesics. As an application of the general theory, we introduce and study what we call the 5 D Robertson-Walker universe.

  11. Phthalazin-1(2H)-one–picric acid (1/1)

    PubMed Central

    Yathirajan, H. S.; Narayana, B.; Swamy, M. T.; Sarojini, B. K.; Bolte, Michael

    2008-01-01

    The geometric parameters of the title compound, C8H6N2O·C6H3N3O7, are in the usual ranges. The three nitro groups are almost coplanar with the aromatic picrate ring [dihedral angles 10.2 (2)°, 7.62 (16) and 8.08 (17)°]. The mol­ecular conformation of the picric acid is stabilized by an intra­molecular O—H⋯O hydrogen bond. The phthalazin-1(2H)-one mol­ecules are connected via N—H⋯O hydrogen bonds, forming centrosymmetric dimers. PMID:21200682

  12. Investigations on the liver toxicity of a blend of HCFC-123 (2,2-dichloro-1,1,1-trifluoroethane) and HCFC-124 (2-chloro-1,1,1,2-tetrafluoroethane) in guinea-pigs.

    PubMed

    Hoet, P; Buchet, J P; Sempoux, C; Nomiyama, T; Rahier, J; Lison, D

    2001-07-01

    2,2-Dichloro-1,1,1-trifluoroethane (HCFC-123) has been developed as a substitute for ozone-depleting chlorofluorocarbons (CFCs). It is a structural analogue of halothane and similarities in the metabolic pathways and liver toxicity of both compounds have been described. The present study was initiated after an accidental outbreak of hepatitis in an industrial setting to examine whether concomitant exposure to 2-chloro-1,1,1,2-tetrafluoroethane (HCFC-124), which is not hepatotoxic, could enhance the liver toxicity of HCFC-123. Male Hartley guinea-pigs were exposed for 4 h to 5,000 ppm HCFC-123 alone or blended with 5,000 ppm HCFC-124, either once (single exposure) or on 5 consecutive days (repeated exposure). The animals were killed either 24 or 48 h after the last exposure. A transient cytolytic action of HCFC-123 was evident by increased mean serum levels of alanine aminotransferase at 24 h and isocitrate dehydrogenase at 24 and 48 h, both after a single or repeated exposure. The liver toxicity of HCFC-123 was confirmed by pathological examination of liver tissue, which showed mild (foci of necrotic hepatocytes) to moderate (multifocal random degeneration and necrosis) damage. Steatosis was also observed and was more pronounced after repeated exposure than after single. One animal out of 6 that were repeatedly exposed to the blend and sacrificed at 24 h showed liver lesions similar to halothane hepatitis. Although a few other animals responded markedly in the blend-treated group, on average, no significant difference in the biochemical or pathological lesions was found between the groups treated with HCFC-123 alone or with the blend. Urinary excretion of trifluoroacetic acid and chlorodifluoroacetic acid increased dose-dependently upon exposure to HCFC-123 and indicated accumulation after repeated exposure. No difference in metabolite excretion was found between animals treated with HCFC-123 alone or blended with HCFC-124. Treatment with HCFC-123 depleted hepatic

  13. 40 CFR 721.4040 - Glycols, polyethylene-, 3-sulfo-2-hydroxypropyl-p-(1,1,3,3-tetra-methylbutyl)phenyl ether, sodium...

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ...-hydroxypropyl-p-(1,1,3,3-tetra-methylbutyl)phenyl ether, sodium salt. 721.4040 Section 721.4040 Protection of...-, 3-sulfo-2-hydroxypropyl-p-(1,1,3,3-tetra-methylbutyl)phenyl ether, sodium salt. (a) Chemical..., polyethylene-, 3-sulfo-2-hydroxypropyl-p-(1,1,3,3-tetramethyl butyl)phenyl ether, sodium salt (P-90-1565)...

  14. 40 CFR 721.4040 - Glycols, polyethylene-, 3-sulfo-2-hydroxypropyl-p-(1,1,3,3-tetra-methylbutyl)phenyl ether, sodium...

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ...-hydroxypropyl-p-(1,1,3,3-tetra-methylbutyl)phenyl ether, sodium salt. 721.4040 Section 721.4040 Protection of...-, 3-sulfo-2-hydroxypropyl-p-(1,1,3,3-tetra-methylbutyl)phenyl ether, sodium salt. (a) Chemical..., polyethylene-, 3-sulfo-2-hydroxypropyl-p-(1,1,3,3-tetramethyl butyl)phenyl ether, sodium salt (P-90-1565)...

  15. Complexation of iron with the orally active decorporation drug L1 (3-hydroxy-1,2-dimethyl-4-pyridinone).

    PubMed

    Kline, M A; Orvig, C

    1992-04-01

    The stability constants for the Fe(III) complexes of the orally active iron decorporation drug L1 (3-hydroxy-1,2-dimethyl-4-pyridinone) have been determined by potentiometric titration [glass electrode, 25.0 degrees C, mu = 0.15 mol/L (isotonic) NaCl]. A simple computer model of blood plasma (citrate 100 mumol/L, transferrin 37 mumol/L) has been used to compare the Fe(III) binding efficacies in blood of L1 and the clinically used intravenously administered chelating agent deferoxamine. PMID:1568323

  16. 49 CFR 174.112 - Loading Division 1.3 materials and Division 1.2 (explosive) materials (Also see § 174.101).

    Code of Federal Regulations, 2012 CFR

    2012-10-01

    ... (explosive) materials (Also see § 174.101). 174.112 Section 174.112 Transportation Other Regulations... Division 1.3 materials and Division 1.2 (explosive) materials (Also see § 174.101). (a) Division 1.3... with spark shields (see § 174.104). Packages of Division 1.3 materials and Division 1.2...

  17. 49 CFR 174.105 - Routing shipments, Division 1.1 or 1.2 (explosive) materials.

    Code of Federal Regulations, 2014 CFR

    2014-10-01

    ... 49 Transportation 2 2014-10-01 2014-10-01 false Routing shipments, Division 1.1 or 1.2 (explosive) materials. 174.105 Section 174.105 Transportation Other Regulations Relating to Transportation PIPELINE AND HAZARDOUS MATERIALS SAFETY ADMINISTRATION, DEPARTMENT OF TRANSPORTATION HAZARDOUS MATERIALS REGULATIONS CARRIAGE BY RAIL Class I...

  18. Rational Action Selection in 1 1/2- to 3-Year-Olds Following an Extended Training Experience

    ERIC Educational Resources Information Center

    Klossek, Ulrike M. H.; Dickinson, Anthony

    2012-01-01

    Previous studies failed to find evidence for rational action selection in children under 2 years of age. The current study investigated whether younger children required more training to encode the relevant causal relationships. Children between 1 1/2 and 3 years of age were trained over two sessions to perform actions on a touch-sensitive screen…

  19. 1,1'-Diethyl-4,4'-bipyridine-1,1'-diium bis(1,1,3,3-tetracyano-2-ethoxypropenide): multiple C-H...N hydrogen bonds form a complex sheet structure.

    PubMed

    Setifi, Zouaoui; Lehchili, Fouzia; Setifi, Fatima; Beghidja, Adel; Ng, Seik Weng; Glidewell, Christopher

    2014-03-01

    In the title salt, C14H18N2(2+) · 2C9H5N4O(-), the 1,1'-diethyl-4,4'-bipyridine-1,1'-diium dication lies across a centre of inversion in the space group P21/c. In the 1,1,3,3-tetracyano-2-ethoxypropenide anion, the two independent -C(CN)2 units are rotated, in conrotatory fashion, out of the plane of the central propenide unit, making dihedral angles with the central unit of 16.0(2) and 23.0(2)°. The ionic components are linked by C-H...N hydrogen bonds to form a complex sheet structure, within which each cation acts as a sixfold donor of hydrogen bonds and each anion acts as a threefold acceptor of hydrogen bonds. PMID:24594730

  20. Diode laser jet spectra and analysis of the ν14 fundamental of 1,1,1,2-tetrafluoroethane (HFC-134a)

    NASA Astrophysics Data System (ADS)

    Snels, Marcel; D'Amico, Giuseppe

    2003-10-01

    High resolution infrared spectra have been measured for mixtures of 1,1,1,2-tetrafluoroethane in Ne, expanded in a supersonic planar jet. The ν14 fundamental is an essentially unperturbed C-type band, exhibiting many Δ Kc=±2 transitions. Accurate excited state rotational and distortion constants have been determined from an analysis of about 1250 transitions, by using Watson's Hamiltonian in the S-reduction. A local perturbation has been observed with a crossing at K'a=11 for J' values between 17 and 18, and could be accounted for by a x-Coriolis interaction with a perturbing vibrational level of A' symmetry at about 1205.53(1) cm -1. Due to the very efficient cooling in the jet, the rotational temperature resulted to be about 20 K, and no evidence of hot-band absorption was found.

  1. Density and viscosity measurements of 1,1,1,2-tetrafluoroethane (HFC-134a) from 199 K to 298 K and up to 100 MPa

    SciTech Connect

    Padua, A.A.H.; Fareleira, J.M.N.A.; Calado, J.C.G.; Wakeham, W.A.

    1996-07-01

    New density results for liquid 1,1,1,2-tetrafluoroethane (HFC-134a) along five isotherms from 199 K to 298 K and at pressures up to 100 MPa are presented. The measurements were performed with a new vibrating-wire instrument operated in the forced mode of oscillation and were carried out on a round-robin sample of refrigerant HFC-134a. The viscosity of the fluid was measured simultaneously with the density, using the same vibrating-wire sensor, at temperatures above 248 K over the entire pressure range. The results are compared with recent literature data. The precision of the present values is {+-}0.03% for the density and {+-}0.6% for the viscosity. The corresponding estimated accuracies are {+-}0.05% and {+-}2.5%, respectively.

  2. Sine-Gordon Equation in (1+2) and (1+3) dimensions: Existence and Classification of Traveling-Wave Solutions

    PubMed Central

    Zarmi, Yair

    2015-01-01

    The (1+1)-dimensional Sine-Gordon equation passes integrability tests commonly applied to nonlinear evolution equations. Its kink solutions (one-dimensional fronts) are obtained by a Hirota algorithm. In higher space-dimensions, the equation does not pass these tests. Although it has been derived over the years for quite a few physical systems that have nothing to do with Special Relativity, the Sine-Gordon equation emerges as a non-linear relativistic wave equation. This opens the way for exploiting the tools of the Theory of Special Relativity. Using no more than the relativistic kinematics of tachyonic momentum vectors, from which the solutions are constructed through the Hirota algorithm, the existence and classification of N-moving-front solutions of the (1+2)- and (1+3)-dimensional equations for all N ≥ 1 are presented. In (1+2) dimensions, each multi-front solution propagates rigidly at one velocity. The solutions are divided into two subsets: Solutions whose velocities are lower than a limiting speed, c = 1, or are greater than or equal to c. To connect with concepts of the Theory of Special Relativity, c will be called “the speed of light.” In (1+3)-dimensions, multi-front solutions are characterized by spatial structure and by velocity composition. The spatial structure is either planar (rotated (1+2)-dimensional solutions), or genuinely three-dimensional – branes. Planar solutions, propagate rigidly at one velocity, which is lower than, equal to, or higher than c. Branes must contain clusters of fronts whose speed exceeds c = 1. Some branes are “hybrids”: different clusters of fronts propagate at different velocities. Some velocities may be lower than c but some must be equal to, or exceed, c. Finally, the speed of light cannot be approached from within the subset of slower-than-light solutions in both (1+2) and (1+3) dimensions. PMID:26020922

  3. Sine-Gordon Equation in (1+2) and (1+3) dimensions: Existence and Classification of Traveling-Wave Solutions.

    PubMed

    Zarmi, Yair

    2015-01-01

    The (1+1)-dimensional Sine-Gordon equation passes integrability tests commonly applied to nonlinear evolution equations. Its kink solutions (one-dimensional fronts) are obtained by a Hirota algorithm. In higher space-dimensions, the equation does not pass these tests. Although it has been derived over the years for quite a few physical systems that have nothing to do with Special Relativity, the Sine-Gordon equation emerges as a non-linear relativistic wave equation. This opens the way for exploiting the tools of the Theory of Special Relativity. Using no more than the relativistic kinematics of tachyonic momentum vectors, from which the solutions are constructed through the Hirota algorithm, the existence and classification of N-moving-front solutions of the (1+2)- and (1+3)-dimensional equations for all N ≥ 1 are presented. In (1+2) dimensions, each multi-front solution propagates rigidly at one velocity. The solutions are divided into two subsets: Solutions whose velocities are lower than a limiting speed, c = 1, or are greater than or equal to c. To connect with concepts of the Theory of Special Relativity, c will be called "the speed of light." In (1+3)-dimensions, multi-front solutions are characterized by spatial structure and by velocity composition. The spatial structure is either planar (rotated (1+2)-dimensional solutions), or genuinely three-dimensional--branes. Planar solutions, propagate rigidly at one velocity, which is lower than, equal to, or higher than c. Branes must contain clusters of fronts whose speed exceeds c = 1. Some branes are "hybrids": different clusters of fronts propagate at different velocities. Some velocities may be lower than c but some must be equal to, or exceed, c. Finally, the speed of light cannot be approached from within the subset of slower-than-light solutions in both (1+2) and (1+3) dimensions. PMID:26020922

  4. Enhanced electrochemical performance of LiNi0.5Mn1.5O4 cathode using an electrolyte with 3-(1,1,2,2-tetrafluoroethoxy)-1,1,2,2-tetrafluoropropane

    NASA Astrophysics Data System (ADS)

    Luo, Ying; Lu, Taolin; Zhang, Yixiao; Yan, Liqin; Xie, Jingying; Mao, Samuel S.

    2016-08-01

    A new electrolyte based on fluorinated 3-(1,1,2,2-tetrafluoroethoxy)-1,1,2,2-tetrafluoropropane (F-EPE) solvent is studied in LiNi0.5Mn1.5O4/Li cells. The electrochemical stability of the electrolyte with 10% F-EPE is carried out by linear sweep voltammetry and electrochemical floating test. These results indicate that the electrolyte with F-EPE has an oxidation potential of more than 5.2 V vs. Li+/Li, which is higher than that without F-EPE and enlarges the oxidative window of electrolyte. A thin and uniform SEI layer is formed on the surface of LiNi0.5Mn1.5O4 cathode by using electrolyte with F-EPE, leads to an improvement in the electrochemical performance, validated by charge-discharge tests, EIS, SEM, TEM, and XPS analysis.

  5. Reaction-path calculations and crystal structures of 1,1'-(ethylene-1,2-diyl)dipyridinium dichloride dihydrate and 1,1'-(ethylene-1,2-diyl)dipyridinium dibromide.

    PubMed

    Rukiah, Mwaffak; Al-Ktaifani, Mahmoud M; Sabra, Mohammad K

    2016-02-01

    The design of new organic-inorganic hybrid ionic materials is of interest for various applications, particularly in the areas of crystal engineering, supramolecular chemistry and materials science. The monohalogenated intermediates 1-(2-chloroethyl)pyridinium chloride, C5H5NCH2CH2Cl(+)·Cl(-), (I'), and 1-(2-bromoethyl)pyridinium bromide, C5H5NCH2CH2Br(+)·Br(-), (II'), and the ionic disubstituted products 1,1'-(ethylene-1,2-diyl)dipyridinium dichloride dihydrate, C12H14N2(2+)·2Cl(-)·2H2O, (I), and 1,1'-(ethylene-1,2-diyl)dipyridinium dibromide, C12H14N2(2+)·2Br(-), (II), have been isolated as powders from the reactions of pyridine with the appropriate 1,2-dihaloethanes. The monohalogenated intermediates (I') and (II') were characterized by multinuclear NMR spectroscopy, while (I) and (II) were structurally characterized using powder X-ray diffraction. Both (I) and (II) crystallize with half the empirical formula in the asymmetric unit in the triclinic space group P-1. The organic 1,1'-(ethylene-1,2-diyl)dipyridinium dications, which display approximate C2h symmetry in both structures, are situated on inversion centres. The components in (I) are linked via intermolecular O-H...Cl, C-H...Cl and C-H...O hydrogen bonds into a three-dimensional framework, while for (II), they are connected via weak intermolecular C-H...Br hydrogen bonds into one-dimensional chains in the [110] direction. The nucleophilic substitution reactions of 1,2-dichloroethane and 1,2-dibromoethane with pyridine have been investigated by ab initio quantum chemical calculations using the 6-31G** basis. In both cases, the reactions occur in two exothermic stages involving consecutive SN2 nucleophilic substitutions. The isolation of the monosubstituted intermediate in each case is strong evidence that the second step is not fast relative to the first. PMID:26846494

  6. Azetidines. 5. Reaction of 1,1,3,3-tetramethyl- and 1-benzyl-1,3,3-trimethylazetidinium ions with butyllithium and phenyllithium. Deuterium labeling as a mechanistic probe

    SciTech Connect

    Wills, M.T.; Wills, I.E.; Von Dollen, L.; Butler, B.L.; Porter, J.

    1980-06-06

    The reactions of 1,1,3,3-tetramethylazetidinium iodide (1) and 1-benzyl-1,3,3-trimethylazetidinium bromide (7) with butyllithium and with phenyllithium were studied in ether. The products from the reaction of 1 with butyllithium were 1,3,3-trimethylpyrrolidine (2), 3,3-dimethyl-4-(methylamino)-1-butene (3), 1-(dimethylamino)-2,2-dimethylheptane (4), neopentylpyrrolidine (5), and 1-(dimethylamino)-2,2-dimethylcyclopropane (6). With phenyllithium, 1 gave 2 and 1-(dimethylamino)-2,2-dimethyl-3-phenylpropane (11). With butyllithium, 7 gave 2-phenyl-1,4,4-trimethylpyrrolidine (8), 1-benzyl-3,3-dimethylpyrrilidine (9), and 1-neopentyl-2-phenylpyrrolidine (10). The reaction of phenyllithium with 7 gave only 8 and 9. Mechanistic information was obtained by labeling 1 with deuterium in three different ways: N-methyl-d/sub 3/,2,2-d/sub 2/, and N-methyl-d/sub 3/-2,2-d/sub 2/. A primary kinetic isotope effect of 9.4 was found for the formation of 2 from 1-N-methyl-d/sub 3/. When 2 was formed from 1-2,2-d/sub 2/, a secondary kinetic isotope effect of 1.17 was measured. The formation of 4 from 1-2,2-d/sub 2/ was accompanied by a primary kinetic isotope effect of 4.7, suggesting a carbene intermediate. Ylide carbanions involving decomposition to a carbene carbanion in the formation of 3 and an azomethine ylide in the formation of 5 and 9 are probable intermediates. It is postulated that the azomethine ylides react with ethylene formed from the reaction of butyllithium with the solvent ether by means of a concerted (4 + 2) cycloaddition reaction. A primary kinetic isotope effect of 20 was found for the formation of pentylbenzene from dibenzyldimethylammonium bromide and butyllithium.

  7. 1,1',4,5-tetrahydrotrispiro[1,3,2-diazaphosphole-2,2'-[1,3,5,2,4,6]triazatriphosphinine-4',6''-dibenzo[d,f][1,3,2]dioxaphosphepine-6',6'''-dibenzo[d,f][1,3,2]dioxaphosphepine

    Technology Transfer Automated Retrieval System (TEKTRAN)

    The title compound 1,1',4,5-tetrahydrotrispiro[1,3,2-diazaphosphole-2,2'-[1,3,5,2,4,6]triazatriphosphinine-4',6''-dibenzo[d,f][1,3,2]dioxaphosphepine-6',6'''-dibenzo[d,f][1,3,2]dioxaphosphepine], C26H22N5O4P3, at 100°K has monoclinic (P21/c) symmetry and is achieved in a two step synthesis that does...

  8. 40 CFR 721.9511 - Silicic acid (H6SiO2O7), magnesium, strontium salt(1:1:2), dysprosium and europium-doped.

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ..., strontium salt(1:1:2), dysprosium and europium-doped. 721.9511 Section 721.9511 Protection of Environment...), magnesium, strontium salt(1:1:2), dysprosium and europium-doped. (a) Chemical substance and significant new..., strontium salt(1:1:2), dysprosium and europium-doped. (PMN P-98-848; CAS No.181828-07-9) is subject...

  9. 40 CFR 721.9511 - Silicic acid (H6SiO2O7), magnesium, strontium salt(1:1:2), dysprosium and europium-doped.

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ..., strontium salt(1:1:2), dysprosium and europium-doped. 721.9511 Section 721.9511 Protection of Environment...), magnesium, strontium salt(1:1:2), dysprosium and europium-doped. (a) Chemical substance and significant new..., strontium salt(1:1:2), dysprosium and europium-doped. (PMN P-98-848; CAS No.181828-07-9) is subject...

  10. 40 CFR 721.9511 - Silicic acid (H6SiO2O7), magnesium, strontium salt(1:1:2), dysprosium and europium-doped.

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ..., strontium salt(1:1:2), dysprosium and europium-doped. 721.9511 Section 721.9511 Protection of Environment...), magnesium, strontium salt(1:1:2), dysprosium and europium-doped. (a) Chemical substance and significant new..., strontium salt(1:1:2), dysprosium and europium-doped. (PMN P-98-848; CAS No.181828-07-9) is subject...

  11. 40 CFR 721.9511 - Silicic acid (H6SiO2O7), magnesium, strontium salt(1:1:2), dysprosium and europium-doped.

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ..., strontium salt(1:1:2), dysprosium and europium-doped. 721.9511 Section 721.9511 Protection of Environment...), magnesium, strontium salt(1:1:2), dysprosium and europium-doped. (a) Chemical substance and significant new..., strontium salt(1:1:2), dysprosium and europium-doped. (PMN P-98-848; CAS No.181828-07-9) is subject...

  12. 40 CFR 721.7280 - 1,3-Propanediamine, N,N′-1,2-ethanediylbis-, polymer with 2,4,6-trichloro-1,3,5-triazine...

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ...-ethanediylbis-, polymer with 2,4,6-trichloro-1,3,5-triazine, reaction products with N-butyl-2,2,6,6-tetramethyl... AGENCY (CONTINUED) TOXIC SUBSTANCES CONTROL ACT SIGNIFICANT NEW USES OF CHEMICAL SUBSTANCES Significant New Uses for Specific Chemical Substances § 721.7280 1,3-Propanediamine,...

  13. Synthesis, molecular structure and photoluminescence properties of 1,2-diphenyl-4-(3-methoxyphenyl)-1,3-cyclopentadiene

    NASA Astrophysics Data System (ADS)

    Ye, Junwei; Deng, Dai; Gao, Yuan; Wang, Xiaoxiao; Yang, Lijian; Lin, Yuan; Ning, Guiling

    2015-01-01

    1,2-Diphenyl-4-(3-methoxyphenyl)-1,3-cyclopentadiene (DPMPCP) was synthesized via aldol condensation reaction followed by cyclization and dehydration reaction. Its structure was characterized by 1H NMR, 13C NMR spectra, high-resolution mass spectrometry and single-crystal X-ray diffraction. The UV-vis absorption and photoluminescence spectra of DPMPCP in solution and aggregation state were studied. It shows solvent-dependent fluorescence emission and aggregation-induced emission enhancement (AIEE) characteristic when DPMPCP aggregated in water/acetonitrile mixture or in crystals. The crystal structure analysis reveals combination effects of J-aggregation molecule stacking and restriction of intramolecular rotation by intermolecular interactions on AIEE. Additionally, the thermal stability, electrochemical property and DFT calculation of DPMPCP were investigated.

  14. Syntheses and biological evaluation of 1,2,3-triazole and 1,3,4-oxadiazole derivatives of imatinib.

    PubMed

    Li, Yong-Tao; Wang, Jing-Han; Pan, Cheng-Wen; Meng, Fan-Fei; Chu, Xiao-Qian; Ding, Ya-hui; Qu, Wen-Zheng; Li, Hui-ying; Yang, Cheng; Zhang, Quan; Bai, Cui-Gai; Chen, Yue

    2016-03-01

    Three novel series of 1,2,3-triazole and 1,3,4-oxadiazole derivatives of imatinib were prepared and evaluated in vitro for their cytostatic effects against a human chronic myeloid leukemia (K562), acute myeloid leukemia (HL60), and human leukemia stem-like cell line (KG1a). The structure-activity relationship was analyzed by determining the inhibitory rate of each imatinib analog. Benzene and piperazine rings were necessary groups in these compounds for maintaining inhibitory activities against the K562 and HL60 cell lines. Introducing a trifluoromethyl group significantly enhanced the potency of the compounds against these two cell lines. Surprisingly, some compounds showed significant inhibitory activities against KG1a cells without inhibiting common leukemia cell lines (K562 and HL60). These findings suggest that these compounds are able to inhibit leukemia stem-like cells. PMID:26850004

  15. Fatal chemical pneumonia from 1,1,2,3,3-pentafluoro-3-chloropropene in an unmarked gas tank

    SciTech Connect

    Thun, M.; Kimbrough, R.D.

    1981-01-01

    Fatal chemical pneumonia occurred in a worker following exposure to an unidentified gas in a salvaged cylinder. Inspection of the tank revealed a scrawled chemical formula for 1,1,2,3,3-pentafluoro-3-chloropropene, a suspected pulmonary irritant. The report underscores the potential hazards which salvaged cylinders pose to individuals who use or refill them. The population at risk includes scuba divers, emergency rescue personnel, and workers in the compressed gas industry.

  16. Degradation of 1,1,2,2-tetrachloroethane in a freshwater tidal wetland: Field and laboratory evidence

    SciTech Connect

    Lorah, M.M.; Olsen, L.D.

    1999-01-15

    Degradation reactions controlling the fate of 1,1,2,2-tetrachloroethane (PCA) in a freshwater tidal wetland that is a discharge area for a contaminated aquifer were investigated by a combined field and laboratory study. Samples from nested piezometers and porous-membrane sampling devices (peepers) showed that PCA concentrations decreased and that less chlorinated daughter products formed as the groundwater became increasingly reducing along upward flow paths through the wetland sediments. The is and trans isomers of 1,2-dichloroethylene (12DCE) and vinyl chloride (VC) were the predominant daughter products detected from degradation of PCA in the field and in microcosms constructed under methanogenic conditions. Significantly lower ratios of cis-12DCE to trans-12DCE were produced by PCA degradation than by degradation of trichloroethylene, a common co-contaminant with PCA. 1,1,2-Trichloroethane (112TCA) and 1,2-dichloroethane (12DCA) occurred simultaneously with 12DCE, indicating simultaneous hydrogenolysis and dichloroelimination of PCA. From an initial PCA concentration of about 1.5 {micro}mol/L, concentrations of PCA and its daughter products decreased to below detection within a 1.0-m vertical distance in the wetland sediments and within 34 days in the microcosms. The results indicate that natural attenuation of PCA through complete anaerobic biodegradation can occur in wetlands before sensitive surface water receptors are reached.

  17. Degradation of 1,1,2,2-tetrachloroethane in a freshwater tidal wetland: Field and laboratory evidence

    USGS Publications Warehouse

    Lorah, M.M.; Olsen, L.D.

    1999-01-01

    Degradation reactions controlling the fate of 1,1,2,2-tetrachloroethane (PCA) in a freshwater tidal wetland that is a discharge area for a contaminated aquifer were investigated by a combined field and laboratory study. Samples from nested piezometers and porous-membrane sampling devices (peepers) showed that PCA concentrations decreased and that less chlorinated daughter products formed as the groundwater became increasingly reducing along upward flow paths through the wetland sediments. The cis and trans isomers of 1,2-dichloroethylene (12DCE) and vinyl chloride (VC) were the predominant daughter products detected from degradation of PCA in the field and in microcosms constructed under methanogenic conditions. Significantly lower ratios of cis-12DCE to trans-12DCE were produced by PCA degradation than by degradation of trichloroethylene, a common co-contaminant with PCA. 1,1,2-Trichloroethane (112TCA) and 1,2-dichloroethane (12DCA) occurred simultaneously with 12DCE, indicating simultaneous hydrogenolysis and dichloroelimination of PCA. From an initial PCA concentration of about 1.5 ??mol/L, concentrations of PCA and its daughter products decreased to below detection within a 1.0-m vertical distance in the wetland sediments and within 34 days in the microcosms. The results indicate that natural attenuation of PCA through complete anaerobic biodegradation can occur in wetlands before sensitive surface water receptors are reached.

  18. 40 CFR 721.7280 - 1,3-Propanediamine, N,N′-1,2-ethanediylbis-, polymer with 2,4,6-trichloro-1,3,5-triazine...

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ...-ethanediylbis-, polymer with 2,4,6-trichloro-1,3,5-triazine, reaction products with N-butyl-2,2,6,6-tetramethyl...-, polymer with 2,4,6-trichloro-1,3,5-triazine, reaction products with N-butyl-2,2,6,6-tetramethyl-4..., reaction products with N-butyl-2,2,6,6-tetramethyl-4-piperidinamine (PMN P-89-632) is subject to...

  19. 40 CFR 721.7280 - 1,3-Propanediamine, N,N′-1,2-ethanediylbis-, polymer with 2,4,6-trichloro-1,3,5-triazine...

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ...-ethanediylbis-, polymer with 2,4,6-trichloro-1,3,5-triazine, reaction products with N-butyl-2,2,6,6-tetramethyl...-, polymer with 2,4,6-trichloro-1,3,5-triazine, reaction products with N-butyl-2,2,6,6-tetramethyl-4..., reaction products with N-butyl-2,2,6,6-tetramethyl-4-piperidinamine (PMN P-89-632) is subject to...

  20. 40 CFR 721.7280 - 1,3-Propanediamine, N,N′-1,2-ethanediylbis-, polymer with 2,4,6-trichloro-1,3,5-triazine...

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ...-ethanediylbis-, polymer with 2,4,6-trichloro-1,3,5-triazine, reaction products with N-butyl-2,2,6,6-tetramethyl...-, polymer with 2,4,6-trichloro-1,3,5-triazine, reaction products with N-butyl-2,2,6,6-tetramethyl-4..., reaction products with N-butyl-2,2,6,6-tetramethyl-4-piperidinamine (PMN P-89-632) is subject to...

  1. 40 CFR 721.7280 - 1,3-Propanediamine, N,N′-1,2-ethanediylbis-, polymer with 2,4,6-trichloro-1,3,5-triazine...

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ...-ethanediylbis-, polymer with 2,4,6-trichloro-1,3,5-triazine, reaction products with N-butyl-2,2,6,6-tetramethyl...-, polymer with 2,4,6-trichloro-1,3,5-triazine, reaction products with N-butyl-2,2,6,6-tetramethyl-4..., reaction products with N-butyl-2,2,6,6-tetramethyl-4-piperidinamine (PMN P-89-632) is subject to...

  2. 40 CFR 721.7700 - Poly(oxy-1,2-ethanediyl), α-hydro-ω-(oxiranylmethoxy)-, ether with 2-ethyl-2-(hydroxymethyl)-1,3...

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ...-(oxiranylmethoxy)-, ether with 2-ethyl-2-(hydroxymethyl)-1,3-propanediol (3:1). 721.7700 Section 721.7700... Poly(oxy-1,2-ethanediyl), α-hydro-ω-(oxiranylmethoxy)-, ether with 2-ethyl-2-(hydroxymethyl)-1,3... substance identified as poly(oxy-1,2-ethanediyl),α-hydro-ω-(oxiranylmethoxy)-, ether with...

  3. 40 CFR 721.7700 - Poly(oxy-1,2-ethanediyl), α-hydro-ω-(oxiranylmethoxy)-, ether with 2-ethyl-2-(hydroxymethyl)-1,3...

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ...-(oxiranylmethoxy)-, ether with 2-ethyl-2-(hydroxymethyl)-1,3-propanediol (3:1). 721.7700 Section 721.7700... Poly(oxy-1,2-ethanediyl), α-hydro-ω-(oxiranylmethoxy)-, ether with 2-ethyl-2-(hydroxymethyl)-1,3... substance identified as poly(oxy-1,2-ethanediyl),α-hydro-ω-(oxiranylmethoxy)-, ether with...

  4. Application of magnetic resonance imaging to the investigation of the diffusivity of 1,1,1,2-tetrafluorethane in two polymers.

    PubMed

    Mayele, M; Oellrich, L R

    2004-03-01

    In order to evaluate the suitability of a polymer as a sealing material for certain working fluids used in process plants, information about the fluid diffusivity into the polymer or the polymer permeability to the fluid is a prerequisite. The fluid of interest in the present work is 1,1,1,2-tetrafluorethane, CH(2)FCF(3), a partly fluorinated hydrocarbon (HFC) commonly known as refrigerant R134a. HFCs are increasingly used in refrigeration, air conditioning, and heat pump applications as substitutes for the chlorofluorocarbons (CFCs) or hydrochlorofluorocarbons (HCFCs) that are believed to be responsible for ozone depletion in the stratosphere. The polymers studied were FPM, a perfluoroelastomer, and EPDM, an ethylene-propylene-diene rubber. The study was carried out using magnetic resonance imaging (MRI). The contact time dependence of diffusion of the fluid into the polymer, as well as the spatial distributions of spin-lattice, T(1), and spin-spin, T(2), relaxation times, were used as indicators of the influence of the EPDM matrix on the mobility of R134a molecules. PMID:15035716

  5. Speed-of-sound measurements in gaseous binary refrigerant mixtures of difluoromethane (R-32) + 1,1,1,2-tetrafluoroethane (R-134a)

    SciTech Connect

    Hozumi, Tsutomu; Sato, Haruki; Watanabe, Koichi

    1997-05-01

    One hundred ninety-three speed-of-sound values in gaseous difluoromethane (R-32, CH{sub 2}F{sub 2}) + 1,1,1,2-tetrafluoroethane (R-134a, CF{sub 3}CH{sub 2}F) have been measured using a spherical resonator. The measurements have been carried out at temperatures from 303 K to 343 K, pressures up to 240 kPa, and mole fractions of R-32 from 0.16 to 0.90. The experimental uncertainties in the temperature, pressure, and speed of sound for the binary mixture are estimated to be not greater than {+-}8 mK, {+-}0.1 kPa, and {+-}0.0072%, respectively. The samples purified and analyzed by the manufacturers were used and were better than 99.99 mass % for R-32 and 99.98 and 99.99 mass % for two different R-134a samples. The authors have accurately determined the compositions of the binary refrigerant mixture, R-32 + R-134a, and the second acoustic virial coefficients from the speed-of-sound measurements.

  6. Equation of state and ideal-gas heat capacity of a gaseous mixture of 1,1,1,2-tetrafluoroethane, pentafluoroethane, and difluoromethane

    SciTech Connect

    Hurly, J.J.; Schmidt, J.W.; Gillis, K.A.

    1997-05-01

    The authors present the gas-phase equation of state and ideal-gas heat capacity of a ternary mixture of 1,1,1,2-tetrafluoroethane (35%), pentafluoroethane (30%), and difluoromethane (35%) for temperatures between 260 and 453 K and pressures between 0.05 and 7.7 MPa. These results were based on two very different measurement techniques. The first technique measured the gas density of the mixture in a Burnett apparatus from 313 to 453 K and from 0.2 to 7.7 MPa. The second technique deduced the gas density and ideal-gas heat capacity from high-accuracy speed-of-sound measurements in the mixture at temperatures between 260 and 400 K and at pressures between 0.05 and 1.0 MPa. The data from the two techniques were analyzed together to obtain an equation of state that reproduced the densities from the Burnett technique with a fractional RMS deviation of 0.038%, and it also reproduced the sound speeds with a fractional RMS deviation of 0.003%. Finally, the results are compared to a predictive model based on the properties of the pure fluids.

  7. PVTx properties of difluoromethane + pentafluoroethane (R-32 + 125) and difluoromethane + pentafluoroethane + 1,1,1,2-tetrafluoroethane (R-32 + 125 + 134a)

    SciTech Connect

    Kiyoura, Hideaki; Takebe, Jiro; Uchida, Hirokatsu; Sato, Haruki; Watanabe, Koichi

    1996-11-01

    The experimental pressure-volume-temperature-composition (PVTx) properties of a binary refrigerant, a system of difluoromethane (R-32) + pentafluoroethane (R-125), R-32 + 125, and a ternary refrigerant, a system of R-32, R-125, and 1,1,1,2-tetrafluoroethane (R-134a), R-32 + 125 + 134a, have been measured by a constant-volume method coupled with expansion procedures in an extensive range of temperatures, pressures, and densities. Ninety-four PVTx property data of the R-32 + 125 system were measured in a range of temperatures from (330 to 440) K, of pressures from (1.8 to5.2) MPa, and of densities from (67 to 158) kg/m{sup 3}, of the compositions of 20.089 and 39.977 mass % R-32. One hundred and five PVTx property data of the R-32 + 125 + 134a system were measured in a range of temperatures from (315 to 440) K, of pressures from (1.6 to 5.7) MPa, and of densities from (67 to 166) kg/m{sup 3}, at compositions of (22.993/25.026/51.981), (23.075/25.112/51.813), (30.018/10.059/59.924), (29.996/29.971/40.033), (33.408/33.257/33.335) mass %.

  8. Vapor-liquid critical surface of ternary difluoromethane + pentafluoroethane + 1,1,1,2-tetrafluoroethane (R-32/125/134a) mixtures

    SciTech Connect

    Higashi, Y.

    1999-09-01

    The plane of vapor-liquid criticality for ternary refrigerant mixtures of difluoromethane (R-32) + pentafluoroethane (R-125) + 1,1,1,2-tetrafluoroethane (R-134a) was determined from data on the vapor-liquid coexistence curve near the mixture critical points. The composition (mass percentage) of the mixtures studied were 23% R-32 + 25% R-125 + 52% R-134a (R-407C). 25% R-32 + 15% R-125 + 60% R-134a (R-407E), and 20% R-32 + 40% R-125 + 40% R-134a (R-407A). The critical temperature of each mixture was determined by observation of the disappearance of the meniscus. The critical density of each mixture was determined on the basis of meniscus disappearance level and the intensity of the critical opalescence. The uncertainties of the temperature, density, and composition measurements are estimated as {+-}10mK, {+-}5kg{center_dot}m{sup {minus}3}, and {+-}0.05%, respectively. In addition, predictive methods for the critical parameters of R-32/125/134a mixtures are discussed.

  9. Halogen-bonded adduct of 1,2-dibromo-1,1,2,2-tetrafluoroethane and 1,4-diazabicyclo[2.2.2]octane.

    PubMed

    Brisdon, Alan K; Muneer, Abeer M T; Pritchard, Robin G

    2015-10-01

    Halogen bonding is an intermolecular interaction capable of being used to direct extended structures. Typical halogen-bonding systems involve a noncovalent interaction between a Lewis base, such as an amine, as an acceptor and a halogen atom of a halofluorocarbon as a donor. Vapour-phase diffusion of 1,4-diazabicyclo[2.2.2]octane (DABCO) with 1,2-dibromotetrafluoroethane results in crystals of the 1:1 adduct, C2Br2F4·C6H12N2, which crystallizes as an infinite one-dimensional polymeric structure linked by intermolecular N...Br halogen bonds [2.829 (3) Å], which are 0.57 Å shorter than the sum of the van der Waals radii. PMID:26422219

  10. Coadsorption of organic compounds and water vapor on BPL activated carbon: 2. 1,1,2-trichloro-1,2,2-trifluoroethane and dichloromethane

    SciTech Connect

    Eissmann, R.N.; LeVan, M.D. . Dept. of Chemical Engineering)

    1993-11-01

    A novel volumetric apparatus is used to measure equilibria for mixed vapors of halocarbons and water coadsorbed on BPL activated carbon. Pure-component 1,1,2-trichloro-1,2,2-trifluoroethane (CFC 113) and dichloromethane (methylene chloride) isotherms are obtained at 0, 25, 50, 75, and 100 C over wide ranges of pressure. A separate isotherm measured for CFC-113 at 50 C indicates the presence of pure component hysteresis in the mesopore structure of the activated carbon at high halocarbon loadings. Mixture equilibria are measured for CFC-113/water systems at 25 and 100 C and for dichloromethane/water systems at 25 C. All components exhibit hysteresis, and the halocarbon partial pressure increases as the water loading is increased at constant halocarbon loading. Results for halocarbon/water mixtures together with previous results for hydrocarbon/water mixtures show that the apparent total pore volume filled near saturation is dependent on the adsorption temperature and the solubility of the organic compound in water.

  11. Gas-phase structures of sterically crowded disilanes studied by electron diffraction and quantum chemical methods: 1,1,2,2-tetrakis(trimethylsilyl)disilane and 1,1,2,2-tetrakis(trimethylsilyl)dimethyldisilane.

    PubMed

    Schwabedissen, Jan; Lane, Paul D; Masters, Sarah L; Hassler, Karl; Wann, Derek A

    2014-07-14

    The gas-phase structures of the disilanes 1,1,2,2-tetrakis(trimethylsilyl)disilane [(Me3Si)2HSiSiH(SiMe3)2] (1) and 1,1,2,2-tetrakis(trimethylsilyl)dimethyldisilane [(Me3Si)2MeSiSiMe(SiMe3)2] (2) have been determined by density functional theoretical calculations and by gas electron diffraction (GED) employing the SARACEN method. For each of 1 and 2 DFT calculations revealed four C2-symmetric conformers occupying minima on the respective potential-energy surfaces; three conformers were estimated to be present in sufficient quantities to be taken into account when fitting the GED data. For (Me3Si)2RSiSiR(SiMe3)2 [R = H (1), CH3 (2)] the lowest energy conformers were found by GED to have RSiSiR dihedral angles of 87.7(17)° for 1 and -47.0(6)° for 2. For each of 1 and 2 the presence of bulky and flexible trimethylsilyl groups dictates many aspects of the geometric structures in the gas phase, with the molecules often adopting structures that reduce steric strain. PMID:24873858

  12. Adsorbability of 1,1,1,2-tetrafluoromethane (HFC134a) onto plasma-treated activated carbon in CF{sub 4} and CCl{sub 4}

    SciTech Connect

    Tanada, Seiki; Kawasaki, Naohito; Nakamura, Takeo; Ohue, Takashi; Abe, Ikuo

    1997-07-15

    The adsorbability of 1,1,1,2-tetrafluoroethane (HFC134a), which has been the CFC12 replacement, onto tetrafluoromethane and tetrachloromethane plasma-treated activated carbon (FT-ACs and CT-ACs) was investigated. It is proved that the fluorine and the chlorine, which were produced by plasma treatment, were included into the pores having radii greater than 7.5 {angstrom} and with less than 7.5 {angstrom} by plasma treatment, respectively. The adsorption site of HFC134a onto activated carbon may change with the quantities of fluorine or chlorine on the surface of the activated carbon. The amount of HFC134a adsorbed per unit specific surface area of FT-ACs and CT-ACs slightly increased a little compared to the untreated activated carbon (U-AC). The amount of fluoride ion eluted before the adsorption of HFC134a from the FT-ACs increased with the increasing plasma treatment time. That after the adsorption of HFC134a from only the activated carbon with the shortest plasma treatment time decreased. The amount of chloride ion eluted before the adsorption of HFC134a from the CT-ACs increased after 15 min of plasma treatment, but decreased with 30 min of plasma treatment. The chloride ion amount from the CT-ACs decreased after the adsorption of HCF134a. These results could be explained by the Langmuir constants a and Ws, which represent the adsorption equilibrium constant and the saturated amount of HFC134a adsorbed, respectively. The ratio of fluorine and chlorine species, the adsorption type, the layer interstitial type, and the covalent type, is different based on the plasma treatment time. It is concluded that the amount of HFC134a adsorbed onto the FT-ACs and CT-ACs did not depend upon the change of pore structure by the fluorine and chlorine.

  13. The electronic, structural and magnetic properties of La1-1/3Sr1/3MnO3 film with oxygen vacancy: a first principles investigation

    NASA Astrophysics Data System (ADS)

    Li, Jia

    2016-03-01

    We have systematically investigated the influence of oxygen vacancy defects on the structural, electronic and magnetic properties of La1-xSrxMnO3 (x = 1/3) film by means of ab initio calculations using bare GGA as well as GGA+U formalism, in the latter of which, the on-site Coulombic repulsion parameter U for Mn 3d orbital has been determined by the linear response theory. It is revealed that the introduction of the vacancy defects causes prominent structural changes including the distortion of MnO6 octahedra and local structural deformation surrounding the oxygen vacancy. The GGA+U formalism yields a significantly larger structural change than the bare GGA method, surprisingly in contrast with the general notion that the inclusion of Hubbard U parameter exerts little influence on structural properties. The distortion of MnO6 octahedra leads to a corresponding variation in the hybridization between Mn 3d and O 2p, which gets strengthened if the Mn-O distance becomes smaller and vice versa. The magnetic moments of the Mn atoms located in three typical sites of the vacancy-containing supercell are all larger than those in the pristine system. We have characterized the O-vacancy defect as a hole-type defect that forms a negative charge center, attracting electrons.

  14. A prediction of an optimal performance of the handspring 1 1/2 front salto longhorse vault.

    PubMed

    Gervais, P

    1994-01-01

    The handspring 1 1/2 front salto vault in the tucked position is deemed to be an important high-level vault. It was the compulsory vault of the 1988 Olympics and is a building block for more advanced skills in the handspring family. The purpose of this study was to predict an individual's optimal performance of a handspring 1 1/2 front salto vault. An assessment of the athlete's present performance ability was determined using cinematographical analysis of three trials. These trials were judged as being typical high-level performances of the vault. Secondly, an objective function was identified based on the performance result of points awarded. The objective function was composed of those performance variables that, if maximized, would result in minimal deductions. Postflight height and distance were identified as those variables. Angular momentum was included in a penalty function form to ensure that sufficient angular momentum was present for successful completion of the skill. A Lagrangian approach was used to derive the equations of motion and a Rayleigh-Ritz procedure, using fifth-degree polynomials, was used to represent and discretize the state variables. The predicted optimal performance of the skill displayed greater virtuosity in postflight height, distance and angular momentum when compared to the individual's best trial performance. The results of this study generally fall within the limits observed for elite vaulters. PMID:8106537

  15. Airtightness Results of Roof-Only Air Sealing Strategies on 1-1/2 Story Homes in Cold Climates

    SciTech Connect

    Ojczyk, C.; Murry, T.; Mosiman, G.

    2014-07-01

    In this second study on solutions to ice dams in 1-1/2 story homes, five test homes located in both cold and very cold climates were analyzed for air leakage reduction rates following modifications by independent contractors on owner-occupied homes. The reason for choosing this house type was they are very common in our area and very difficult to air seal and insulate effectively. Two projects followed a roof-only Exterior Thermal Moisture Management System (ETMMS) process. One project used an interior-only approach to roof air sealing and insulation. The remaining two projects used a deep energy retrofit approach for whole house (foundation wall, above grade wall, roof) air leakage and heat loss reduction. All were asked to provide information regarding project goals, process, and pre and post-blower door test results. Additional air leakage reduction data was provided by several NorthernSTAR Building America industry partners for interior-applied, roof-only modifications on 1-1/2 story homes. The data represents homes in the general market as well as homes that were part of the state of Minnesota weatherization program. A goal was to compare exterior air sealing methods with interior approaches. This pool of data enabled us to compare air tightness data from over 220 homes using similar air seal methods.

  16. IN VITRO DETERMINATION OF KINETIC CONSTANTS FOR 1,3-DICHLOROPROPANE, 2,2-DICHLOROPROPANE, AND 1,1-DICHLOROPROPENE IN RAT LIVER MICROSOMES AND CYTOSOL

    EPA Science Inventory

    The Safe Drinking Water Act requires the U.S. EPA to establish a list of contaminants to aid in priority setting for the Agency's drinking water program. The 1998 Contaminant Candidate List (CCL) designated 1,3-Dichloropropane (1,3-DCP), 2,2-dichloropropane (2,2-DCP), and 1,1-...

  17. Dominance variation across six herbicides of the Arabidopsis thaliana csr1-1 and csr1-2 resistance alleles.

    PubMed

    Roux, Fabrice; Matéjicek, Annick; Gasquez, Jacques; Reboud, Xavier

    2005-11-01

    Dominance of a resistance trait can be defined as a measure of the relative position of the phenotype of the heterozygote RS compared with the phenotype of the two corresponding homozygotes, SS and RR. This parameter has been shown to have primary importance in the dynamics of pesticide resistance evolution. Literature on insecticide resistance suggests that dominance levels in the presence of insecticide vary greatly from completely recessive to completely dominant. With insecticides, both the chemical applied and the dosages used have been demonstrated to affect the dominance. By contrast, almost all herbicide resistances have been found to be inherited as partially to totally dominant traits. This discrepancy between weeds and insects may partly result from the methodologies applied to measure the dominance, ie a single dose for herbicide versus several doses for insecticide. Using two well-known resistances (csr1-1 and csr1-2) to acetolactate synthase (ALS) inhibitors in Arabidopsis thaliana (L) Heynh (mouse-ear cress), we used several herbicide doses to determine the dominance level to six ALS-inhibiting herbicides. The dominance level in the presence of herbicide varied from completely dominant to completely recessive, depending on the resistance allele and the herbicide tested. The dominance of the csr1-1 and csr1-2 resistance alleles ranged from 0 (completely recessive) to 1.1 (dominant) and from 0 to 0.3 (partially dominant), respectively. The recessivity of some resistance alleles in the presence of herbicide could lead to the development of improved resistance management in order to delay or avoid herbicide resistance evolution, especially in the control of outcrossing weed species. PMID:16007690

  18. Surfactant design for the 1,1,1,2-tetrafluoroethane-water interface: ab initio calculations and in situ high-pressure tensiometry.

    PubMed

    Selvam, Parthiban; Peguin, Robson P S; Chokshi, Udayan; da Rocha, Sandro R P

    2006-10-10

    In situ high-pressure tensiometry and ab initio calculations were used to rationally design surfactants for the 1,1,1,2-tetrafluoroethane-water (HFA134a|W) interface. Nonbonded pair interaction (binding) energies (E(b)) of the complexes between HFA134a and candidate surfactant tails were used to quantify the HFA-philicity of selected moieties. The interaction between HFA134a and an ether-based tail was shown to be predominantly electrostatic in nature and much more favorable than that between HFA134a and a methyl-based fragment. The interfacial activity of (i) amphiphiles typically found in FDA-approved pressurized metered-dose inhaler (pMDI) formulations, (ii) a series of nonionic surfactants with methylene-based tails, and (iii) a series of nonionic surfactants with ether-based tails was investigated at the HFA134a|W interface using in situ tensiometry. This is the first time that the tension of the surfactant-modified HFA134a|W interface has been reported in the literature. The ether-based surfactants were shown to be very interfacially active, with tension decreasing by as much as 27 mN.m(-)(1). However, the methyl-based surfactants, including those from FDA-approved formulations, did not exhibit high activity at the HFA134a|W interface. These results are in direct agreement with the E(b) calculations. Significant differences in interfacial activity are noted for surfactants at the 2H,3H-perfluoropentane (HPFP)|water and HFA134a|W interfaces. Care should be taken, therefore, when results from the mimicking solvent (HPFP) are extrapolated to HFA134a-based systems. The results shown here are of relevance in the selection of surfactants capable of forming and stabilizing reverse aqueous aggregates in HFA-based pMDIs, which are promising formulations for the systemic delivery of biomolecules to and through the lungs. PMID:17014104

  19. Synthesis of Isoxazole and 1,2,3-Triazole Isoindole Derivatives via Silver- and Copper-Catalyzed 1,3-Dipolar Cycloaddition Reaction.

    PubMed

    Rammah, Mohamed Mehdi; Gati, Wafa; Mtiraoui, Hasan; Rammah, Mohamed El Baker; Ciamala, Kabula; Knorr, Michael; Rousselin, Yoann; Kubicki, Marek M

    2016-01-01

    The CuI- or Ag₂CO₃-catalyzed [3+2] cycloaddition of propargyl-substituted dihydroisoindolin-1-one (3) with arylnitrile oxides 1a-d (Ar = Ph, p-MeC₆H₄, p-MeOC₆H₄, p-ClC₆H₄) produces in good yields novel 3,5-disubstituted isoxazoles 4 of the ethyl-2-benzyl-3-oxo-1-((3-arylisoxazol-5yl)methyl)-2,3-dihydro-1H-isoindole-1-carboxylate type. With aryl azides 2a-d (Ar = Ph, p-MeC₆H₄, p-OMeC₆H₄, p-ClC₆H₄), a series of 1,4-disubstituted 1,2,3-triazoles 6 (ethyl-2-benzyl-3-oxo-1-((1-aryl-1H-1,2,3-triazol-4-yl)methyl)-2,3-dihydro-1H-isoindole-1-carboxylates) was obtained. The reactions proceed in a regioselective manner affording exclusively racemic adducts 4 and 6. Compared to the uncatalyzed cycloaddition, the yields are significantly improved in the presence of CuI as catalyst, without alteration of the selectivity. The regio- and stereochemistry of the cycloadducts has been corroborated by an X-ray diffraction study of 4a, and in the case of 6a by XH-correlation and HMBC spectra. PMID:26959000

  20. Synthesis, crystal structure, and biological activity of 4-methyl-1,2,3-thiadiazole-containing 1,2,4-triazolo[3,4-b][1,3,4]thiadiazoles.

    PubMed

    Fan, Zhijin; Yang, Zhikun; Zhang, Haike; Mi, Na; Wang, Huan; Cai, Fei; Zuo, Xiang; Zheng, Qingxiang; Song, Haibin

    2010-03-10

    Heterocyclic compounds play an important role as the main sources of lead molecules of agrochemicals. Synthesis and biological activity of thiadiazole-containing 1,2,4-triazolo[3,4-b][1,3,4]-thiadiazoles were seldom reported. To find novel lead compounds with various biological activities, a series of 6-substituted-3-(4-methyl-1,2,3-thiadiazolyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadizoles were rationally designed and synthesized according to the principle of combinations of bioactive substructures by the condensation of 3-(4-methyl-1,2,3-thiadiazolyl)-4-amino-1,2,4-triazole-5-thione with various carboxylic acids and phosphorus oxychloride. All newly synthesized compounds were identified by proton nuclear magnetic resonance ((1)H NMR), infrared spectroscopy (IR), electroionization mass spectrometry (EI/MS), and elementary analysis. The crystal structure of 3-(4-methyl-1,2,3-thiadiazolyl)-6-(4-methylphenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadizole was determined by X-ray diffraction crystallography. In this crystal, two intermolecular hydrogen bonds (N2...H-C12 and N3...H-C13), a weak intermolecular interaction (S...S), and the weak ppi-ppi intermolecular interaction were observed. Fungicide screening indicated that all of the target compounds showed certain extent of growth inhibition against fungi tested. 3-(4-Methyl-1,2,3-thiadiazolyl)-6-n-propyl[1,2,4]triazolo[3,4-b][1,3,4]thiadizole and 3-(4-methyl-1,2,3-thiadiazolyl)-6-trichloromethyl[1,2,4]triazolo[3,4-b][1,3,4]thiadizole were found to have potential wide spectrum of fungicide activity. The median effective concentrations (EC(50)) detected for 3-(4-methyl-1,2,3-thiadiazolyl)-6-trichloromethyl[1,2,4]triazolo[3,4-b][1,3,4]thiadizole to six fungi were from 7.28 micromol/L against Pellicularia sasakii (Shirai) to 42.49 micromol/L against Alternaria solani . The results indicated that thiadiazole-containing 1,2,4-triazolo[3,4-b][1,3,4]-thiadiazoles were potential fungicide lead compounds. PMID:20014761

  1. Child Behavior Check List 1 1/2-5 as a Tool to Identify Toddlers with Autism Spectrum Disorders: A Case-Control Study

    ERIC Educational Resources Information Center

    Narzisi, Antonio; Calderoni, Sara; Maestro, Sandra; Calugi, Simona; Mottes, Emanuela; Muratori, Filippo

    2013-01-01

    Tools to identify toddlers with autism in clinical settings have been recently developed. This study evaluated the sensitivity and specificity of the Child Behavior Check List 1 1/2-5 (CBCL 1 1/2-5) in the detection of toddlers subsequently diagnosed with an Autism Spectrum Disorder (ASD), ages 18-36 months. The CBCL of 47 children with ASD were…

  2. A facile synthesis of new 1,2-dihydro-2 lambda(5)-[1,3]oxazolo[5,4-d][1,3,2]diazaphosphinine derivatives starting from 2-benzoylamino-3,3-dichloroacrylonitrile

    SciTech Connect

    Gakh, Andrei A; Shablykin, Oleg V

    2008-06-01

    Easily accessible 2-benzoylamino-3,3-dichloroacrylonitrile, when treated successively with primary amines, phosphorus pentachloride, sulfur dioxide, and various N- or S-nucleophiles, furnishes the corresponding derivatives of 1,2-dihydro-2{lambda}{sup 5}-[1,3]oxazolo[5,4-d][1,3,2]diazaphosphinine, a novel fused heterocycle. The structure of the compounds obtained is unequivocally confirmed by spectroscopic methods and X-ray diffraction analysis.

  3. Rice GDP-mannose pyrophosphorylase OsVTC1-1 and OsVTC1-3 play different roles in ascorbic acid synthesis.

    PubMed

    Qin, Hua; Deng, Zaian; Zhang, Chuanyu; Wang, Yayun; Wang, Juan; Liu, Hai; Zhang, Zhili; Huang, Rongfeng; Zhang, Zhijin

    2016-02-01

    GDP-D-mannose pyrophosphorylase (GMPase) catalyzes the synthesis of GDP-D-mannose, which is a precursor for ascorbic acid (AsA) synthesis in plants. The rice genome encodes three GMPase homologs OsVTC1-1, OsVTC1-3 and OsVTC1-8, but their roles in AsA synthesis are unclear. The overexpression of OsVTC1-1 or OsVTC1-3 restored the AsA synthesis of vtc1-1 in Arabidopsis, while that of OsVTC1-8 did not, indicating that only OsVTC1-1 and OsVTC1-3 are involved in AsA synthesis in rice. Similar to Arabidopsis VTC1, the expression of OsVTC1-1 was high in leaves, induced by light, and inhibited by dark. Unlike OsVTC1-1, the expression level of OsVTC1-3 was high in roots and quickly induced by the dark, while the transcription level of OsVTC1-8 did not show obvious changes under constant light or dark treatments. In OsVTC1-1 RNAi plants, the AsA content of rice leaves decreased, and the AsA production induced by light was limited. In contrast, OsVTC1-3 RNAi lines altered AsA synthesis levels in rice roots, but not in the leaves or under the light/dark treatment. The enzyme activity showed that OsVTC1-1 and OsVTC1-3 had higher GMPase activities than OsVTC1-8 in vitro. Our data showed that, unlike in Arabidopsis, the rice GPMase homologous proteins illustrated a new model in AsA synthesis: OsVTC1-1 may be involved in the AsA synthesis, which takes place in leaves, while OsVTC1-3 may be responsible for AsA synthesis in roots. The different roles of rice GMPase homologous proteins in AsA synthesis may be due to their differences in transcript levels and enzyme activities. PMID:26715595

  4. First-principles study of the organometallic S =1/2 kagome compound Cu(1,3-bdc)

    NASA Astrophysics Data System (ADS)

    Liu, Zheng; Mei, Jia-Wei; Liu, Feng

    2015-10-01

    Cu(1,3-benzenedicarboxylate) [Cu(1,3-bdc)] contains structurally perfect kagome planes formed by Cu2 + ions without the presence of diamagnetic defects. This organometallic compound should serve as a precious platform to explore quantum frustrated magnetism, yet the experimental results so far are mysterious, leading to questions such as, "Is Cu(1,3-bdc) just a trivial weak ferromagnet?" Using the density functional theory, we have systematically studied the electronic and magnetic properties of Cu(1,3-bdc), putting forth a theoretical basis to clarify this novel material. We present numerical evidence of a dominating antiferromagnetic (AFM) exchange between nearest-neighbor (NN) Cu2 + as experimentally extracted from the high-temperature susceptibility data. We further show that beyond the NN AFM exchange, the additional interactions in Cu(1,3-bdc) have similar strength as those in the well-studied kagome antiferromagnet, herbertsmithite, by designing a comparative study. In the end, we discuss our understanding of the phase transition and FM signals observed under low temperature.

  5. (E)-1-[(1,3-Dioxan-4-yl)meth-yl]-2-(nitro-methyl-idene)imidazolidine.

    PubMed

    Tian, Zhongzhen; Dong, Haijun; Li, Dongmei; Wang, Gaolei

    2010-01-01

    In the title compound, C(9)H(15)N(3)O(4), the 1,3-dioxane ring displays a chair conformation and the five-membered ring is close to planar (r.m.s. deviation = 0.054 Å). An intra-molecular N-H⋯O hydrogen bond to one of the nitro-group O atoms generates an S(6) ring. In the crystal, inter-molecular N-H⋯O hydrogen bonds link the mol-ecules into C(6) chains propagating in [010] and a C-H⋯O link also occurs. PMID:21588701

  6. Microwave Dielectric Properties for Ba(Mg1/3Ta2/3)O3 A(Mg1/2W1/2)O3 (A=Ba, Sr, and Ca) Ceramics

    NASA Astrophysics Data System (ADS)

    Furuya, Mitsuru; Ochi, Atsushi

    1994-09-01

    For a high-Q dielectric resonator at microwave frequencies, complex perovskite-structured Ba(Mg1/3Ta2/3)O3 A(Mg1/2W1/2)O3 (A=Ba, Sr, and Ca) ceramics have been developed. A(Mg1/2W1/2)O3 effects on the crystal structure, microstructure, and microwave characteristic of Ba(Mg1/3Ta2/3)O3 (BMT) were investigated. Ba(Mg1/2W1/2)O3 (BMW) decreased the temperature coefficient of resonant frequency ( TCF) for BMT. Sr(Mg1/2W1/2)O3 (SMW) and Ca(Mg1/2W1/2)O3 (CMW) increased it. Zero TCF was obtained for the BMT/BMW=95/5 composition. With 0.5 mol% BMW content, dielectric loss quality, Q d, reached a maximum (40000 at 10 GHz).

  7. Project Overcoat - An Exploration of Exterior Insulation Strategies for 1-1/2-Story Roof Applications in Cold Climates

    SciTech Connect

    Ojczyk, Cindy; Mosiman, Garrett; Huelman, Pat; Schirber, Tom; Yost, Peter; Murry, Tessa

    2013-04-01

    The development of an alternative method to interior-applied insulation strategies or exterior applied 'band-aids' such as heat tapes and ice belts may help reduce energy needs of millions of 1-1/2 story homes while reducing the risk of ice dam formation. A potential strategy for energy improvement of the roof is borrowed from new construction best practices: Here an 'overcoat' of a continuous air, moisture, and thermal barrier is applied on the outside of the roof structure for improved overall performance. The continuous insulation of this approach facilitates a reduction in thermal bridging which could further reduce energy consumption and bring existing homes closer to meeting the Building America goals for energy reduction. Research favors an exterior approach to deep energy retrofits and ice dam prevention in existing homes. The greatest amount of research focuses on whole house deep energy retrofits leaving a void in roof-only applications. The research is also void of data supporting the hygrothermal performance, durability, constructability, and cost of roof-only exterior overcoat strategies. Yet, contractors interviewed for this report indicate an understanding that exterior approaches are most promising for mitigating ice dams and energy loss and are able to sell these strategies to homeowners.

  8. Equation of State for the Thermodynamic Properties of 1,1,2,2,3-Pentafluoropropane (R-245ca)

    NASA Astrophysics Data System (ADS)

    Zhou, Yong; Lemmon, Eric W.

    2016-03-01

    An equation of state for the calculation of the thermodynamic properties of 1,1,2,2,3-pentafluoropropane (R-245ca), which is a hydrofluorocarbon refrigerant, is presented. The equation of state (EOS) is expressed in terms of the Helmholtz energy as a function of temperature and density, and can calculate all thermodynamic properties through the use of derivatives of the Helmholtz energy. The equation is valid for all liquid, vapor, and supercritical states of the fluid, and is valid from the triple point to 450 K, with pressures up to 10 MPa. Comparisons to experimental data are given to verify the stated uncertainties in the EOS. The estimated uncertainty for density is 0.1 % in the liquid phase between 243 K and 373 K with pressures up to 6.5 MPa; the uncertainties increase outside this range, and are unknown. The uncertainty in vapor-phase speed of sound is 0.1 %. The uncertainty in vapor pressure is 0.2 % between 270 K and 393 K. The uncertainties in other regions and properties are unknown due to a lack of experimental data.

  9. Biotic and abiotic degradation of 1,1,2,2-tetrachloroethane in wetland sediments: Geochemical and microbial community analyses

    USGS Publications Warehouse

    Lorah, M.M.; Voytek, M.A.; Kirshtein, J.

    2000-01-01

    Additional microcosm experiments with the wetland sediment and groundwater at the Aberdeen Proving Ground, MD, site was presented to assist in elucidating the conditions under which these potentially competing biotic and abiotic degradation reactions for 1,1,2,2-tetrachloroethane (PCA) occur in the environment and to evaluate potential seasonal changes in degradation reactions. PCA concentration decreased to below detection within 21 days in the March 1999 experiment, while PCA was still present at day 35 in the July 1999 experiment. Compared to March 1999 experiment, peak concentrations of all daughter products except trichloroethylene (TCE) were delayed in the July 1999 experiment. The relative intensity of the peaks was directly related to the biomass present for each fragment length (bp, base pair). The relative intensities were lower in sediment collected in August 1999 than in March 1999, especially in the bp size range of ??? 160??-240??. These microbial community analyses, along with the geochemical analyses of the microcosms, provide evidence that abiotic production of TCE from PCA degradation is more significant under conditions of low bacterial biomass in the wetland sediments.

  10. (E)-3-(4-Methyl­phen­yl)-1-(1,3-thia­zol-2-yl)prop-2-en-1-one

    PubMed Central

    Palaniappan, Annamalai; Arulmozhivarman, Arumugam; Ramachandran, Rajamanickam; Srinivasan, Subramanian; Senthan, Sivakolunthu

    2012-01-01

    In the title chalcone, C13H11NOS, derived from the condensation of p-tolualdehyde and 1-(1,3-thia­zol-2-yl)ethanone, the olefine group has a trans configuration. No classical hydrogen bonding is present in the crystal structure. PMID:22719636

  11. 40 CFR 721.4040 - Glycols, polyethylene-, 3-sulfo-2-hydroxypropyl-p-(1,1,3,3-tetra-methylbutyl)phenyl ether, sodium...

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... 40 Protection of Environment 32 2012-07-01 2012-07-01 false Glycols, polyethylene-, 3-sulfo-2... CHEMICAL SUBSTANCES Significant New Uses for Specific Chemical Substances § 721.4040 Glycols, polyethylene..., polyethylene-, 3-sulfo-2-hydroxypropyl-p-(1,1,3,3-tetramethyl butyl)phenyl ether, sodium salt (P-90-1565)...

  12. 40 CFR 721.4040 - Glycols, polyethylene-, 3-sulfo-2-hydroxypropyl-p-(1,1,3,3-tetra-methylbutyl)phenyl ether, sodium...

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 40 Protection of Environment 32 2013-07-01 2013-07-01 false Glycols, polyethylene-, 3-sulfo-2... CHEMICAL SUBSTANCES Significant New Uses for Specific Chemical Substances § 721.4040 Glycols, polyethylene..., polyethylene-, 3-sulfo-2-hydroxypropyl-p-(1,1,3,3-tetramethyl butyl)phenyl ether, sodium salt (P-90-1565)...

  13. 40 CFR 721.4040 - Glycols, polyethylene-, 3-sulfo-2-hydroxypropyl-p-(1,1,3,3-tetra-methylbutyl)phenyl ether, sodium...

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 40 Protection of Environment 31 2014-07-01 2014-07-01 false Glycols, polyethylene-, 3-sulfo-2... CHEMICAL SUBSTANCES Significant New Uses for Specific Chemical Substances § 721.4040 Glycols, polyethylene..., polyethylene-, 3-sulfo-2-hydroxypropyl-p-(1,1,3,3-tetramethyl butyl)phenyl ether, sodium salt (P-90-1565)...

  14. Concentration effects on biotic and abiotic processes in the removal of 1,1,2-trichloroethane and vinyl chloride using carbon-amended ZVI.

    PubMed

    Patterson, Bradley M; Lee, Matthew; Bastow, Trevor P; Wilson, John T; Donn, Michael J; Furness, Andrew; Goodwin, Bryan; Manefield, Mike

    2016-05-01

    A permeable reactive barrier, consisting of both zero valent iron (ZVI) and a biodegradable organic carbon, was evaluated for the remediation of 1,1,2-trichloroethane (1,1,2-TCA) contaminated groundwater. During an 888 day laboratory column study, degradation rates initially stabilized with a degradation half-life of 4.4±0.4 days. Based on the accumulation of vinyl chloride (VC) and limited production of 1,1-dichloroethene (1,1-DCE) and 1,2-dichloroethane (1,2-DCA), the dominant degradation pathway was likely abiotic dichloroelimination to form VC. Degradation of VC was not observed based on the accumulation of VC and limited ethene production. After a step reduction in the influent concentration of 1,1,2-TCA from 170±20 mg L(-1) to 39±11 mg L(-1), the degradation half-life decreased 5-fold to 0.83±0.17 days. The isotopic enrichment factor of 1,1,2-TCA also changed after the step reduction from -14.6±0.7‰ to -0.72±0.12‰, suggesting a possible change in the degradation mechanism from abiotic reductive degradation to biodegradation. Microbiological data suggested a co-culture of Desulfitobacterium and Dehalococcoides was responsible for the biodegradation of 1,1,2-TCA to ethene. PMID:26934432

  15. Concentration effects on biotic and abiotic processes in the removal of 1,1,2-trichloroethane and vinyl chloride using carbon-amended ZVI

    NASA Astrophysics Data System (ADS)

    Patterson, Bradley M.; Lee, Matthew; Bastow, Trevor P.; Wilson, John T.; Donn, Michael J.; Furness, Andrew; Goodwin, Bryan; Manefield, Mike

    2016-05-01

    A permeable reactive barrier, consisting of both zero valent iron (ZVI) and a biodegradable organic carbon, was evaluated for the remediation of 1,1,2-trichloroethane (1,1,2-TCA) contaminated groundwater. During an 888 day laboratory column study, degradation rates initially stabilized with a degradation half-life of 4.4 ± 0.4 days. Based on the accumulation of vinyl chloride (VC) and limited production of 1,1-dichloroethene (1,1-DCE) and 1,2-dichloroethane (1,2-DCA), the dominant degradation pathway was likely abiotic dichloroelimination to form VC. Degradation of VC was not observed based on the accumulation of VC and limited ethene production. After a step reduction in the influent concentration of 1,1,2-TCA from 170 ± 20 mg L- 1 to 39 ± 11 mg L- 1, the degradation half-life decreased 5-fold to 0.83 ± 0.17 days. The isotopic enrichment factor of 1,1,2-TCA also changed after the step reduction from - 14.6 ± 0.7‰ to - 0.72 ± 0.12‰, suggesting a possible change in the degradation mechanism from abiotic reductive degradation to biodegradation. Microbiological data suggested a co-culture of Desulfitobacterium and Dehalococcoides was responsible for the biodegradation of 1,1,2-TCA to ethene.

  16. A toxological study of 3,6-BIS(3,5-Dimethyl-1-1-Pyrazolyl)1,2-Dihydro-1,2,4,5-Tetrazine

    SciTech Connect

    London, J.E.

    1993-03-01

    The acute oral LD[sub 30/50] values for 3,6-BIS(3,5-Dimethyl-1-Pyrazolyl)-1,2-Dihydro-1,2,4,5-Tetrazine BIS(DMP)DHT are greater than 5g/kg. According to classical guidelines, the material would be considered only slightly toxic or practically nontoxic in both rats and mice. The sensitization study in the guinea pig did not show BIS(DMP)SHT to have potential sensitizing effects. Skin application studies on the rabbit demonstrated the material was cutaneously nonirritating. This material was also nonirritating in the rabbit eye application studies.

  17. A toxological study of 3,6-BIS(3,5-Dimethyl-1-1-Pyrazolyl)1,2-Dihydro-1,2,4,5-Tetrazine

    SciTech Connect

    London, J.E.

    1993-03-01

    The acute oral LD{sub 30/50} values for 3,6-BIS(3,5-Dimethyl-1-Pyrazolyl)-1,2-Dihydro-1,2,4,5-Tetrazine BIS(DMP)DHT are greater than 5g/kg. According to classical guidelines, the material would be considered only slightly toxic or practically nontoxic in both rats and mice. The sensitization study in the guinea pig did not show BIS(DMP)SHT to have potential sensitizing effects. Skin application studies on the rabbit demonstrated the material was cutaneously nonirritating. This material was also nonirritating in the rabbit eye application studies.

  18. 1,1,2,2-Tetrachloroethane-induced early decrease of dolichol levels in rat liver microsomes and Golgi apparatus.

    PubMed

    Cottalasso, D; Bellocchio, A; Domenicotti, C; Dapino, D; Pronzato, M A; Nanni, G

    1998-05-22

    Dolichols are long-chain polyprenols containing 14-22 isoprene units, present in mammalian tissues as free dolichol (Free-Dol), fatty acyl dolichyl esters (Dol-FA), and dolichyl phosphate (Dol-P). The hepatic level of Dol-P seems to be a rate-limiting factor for glycosylation processes. Previous studies from our laboratory demonstrated the susceptibility of the dolichol molecule to undergo radical attacks. Since the toxicity of 1,1,2,2-tetrachloroethane (TTCE)is dependent on the free-radical production during hepatic biotrasformation, it was of interest to determine whether this haloalkane might affect glycosylation mechanisms by changing dolichol levels and distribution in rat liver microsomes and Golgi apparatus (GA). Male Sprague-Dawley rats received a single dose of TTCE (574 mg/kg body weight) and were then sacrificed at different times (5, 15, 30, or 60 min). In the TTCE-treated rats both serum aspartate aminotransferase (AST) and alanine aminotransferase (ALT) activities and hepatic triglycerides (TG) were significantly higher than control, while microsomal glucose 6-phosphatase (G6Pase) activity was decreased. In total microsomes Dol-P levels considered rate-limiting for the biosynthesis of the N-glycosylated proteins were significantly lower than in the control group 15 min after TTCE treatment. In normal rat liver, F1 secretory fraction of CA is 60-fold enriched in total dolichol content with respect to microsomes. In this compartment the total dolichol content, essential for the increase in membrane fluidity and permeability required for glycoprotein maturation and secretion, decreased significantly 5 min after TTCE treatment. Our results suggest that TTCE may affect dolichol functions in rat liver. PMID:9652549

  19. Top-Seeded Solution Growth of Pb[(In1/2Nb1/2),(Mg1/3Nb2/3),Ti]O3 Single Crystals

    NASA Astrophysics Data System (ADS)

    Karaki, Tomoaki; Nakamoto, Maki; Sumiyoshi, Yoichi; Adachi, Masatoshi; Hosono, Yasuharu; Yamashita, Yohachi

    2003-09-01

    The crystal growth of relaxor-based ferroelectric single crystals Pb[(In1/2Nb1/2),(Mg1/3Nb2/3),Ti]O3 (PIMNT) was investigated using the top-seeded solution growth (TSSG) method. The concentration of Pb(In1/2Nb1/2)O3 in a melt was chosen to be 0.24 mole, and that of Pb(Mg1/3Nb2/3)O3 was changed from 0.36 to 0.42 mole. A mixture of PbO+B2O3 was used as a flax and the melt composition was PIMNT/PbO/B2O3=70/29/1 wt%. The obtained crystals showed that the concentration of Pb(In1/2Nb1/2)O3 slightly changed but that of Pb(Mg1/3Nb2/3)O3 increased by about 12%, 0.05 mole, compared to those of the melt. All crystals had a complete perovskite structure. A crystal with a composition of Pb[(In1/2Nb1/2)0.24(Mg1/3Nb2/3)0.43Ti0.33]O3 was obtained, and its Curie temperature was Tc = 208°C and rhombohedral-to-tetragonal phase transition temperature was Trt = 120°C. A phase diagram for crystal growth near the morphotropic phase boundary mentioned above was obtained.

  20. Iron-promoted C-C bond cleavage of 1,3-diketones: a route to 1,2-diketones under mild reaction conditions.

    PubMed

    Huang, Lehao; Cheng, Kai; Yao, Bangben; Xie, Yongju; Zhang, Yuhong

    2011-07-15

    A conceptual method for the preparation of 1,2-diketones is reported. The selective C-C bond cleavage of 1,3-diketones affords the 1,2-diketones in high yields under mild reaction conditions in air by the use of FeCl(3) as the catalyst and tert-butyl nitrite (TBN) as the oxidant without the use of solvent. The possible reaction mechanism is discussed. This protocol provides an expeditious route to the useful 1,2-diketones. PMID:21627329

  1. Ferroelastic aspects of relaxor ferroelectric behaviour in Pb(In1/2Nb1/2)O3-Pb(Mg1/3Nb2/3)O3-PbTiO3 perovskite

    NASA Astrophysics Data System (ADS)

    Nataf, Guillaume F.; Li, Qian; Liu, Yun; Withers, Ray L.; Driver, Sarah L.; Carpenter, Michael A.

    2013-03-01

    Elastic and anelastic properties of poled and depoled single crystals of Pb(In1/2Nb1/2)O3-Pb(Mg1/3Nb2/3)O3-PbTiO3 with compositions close to the morphotropic boundary have been investigated over the temperature range 5-700 K by resonant ultrasound spectroscopy (RUS) at frequencies of 0.1-1.2 MHz. Steep elastic softening occurs in a temperature interval of at least 250 K as the Vogel-Fulcher freezing interval and cubic → tetragonal transition point, Tc, are approached from above. This is understood in terms of coupling between acoustic modes and central peak mode(s) associated with dynamic polar nano regions (PNR's) below the Burns temperature. Acoustic losses occur in a temperature interval of ˜50 K above Tc, associated with slowing down of the PNR dynamics. The cubic ↔ tetragonal and tetragonal ↔ rhombohedral transitions are accompanied by steep minima in elastic properties, closely analogous to the pattern of softening and stiffening observed in sequences of improper ferroelastic transitions in other perovskites. Variations in the magnitudes of acoustic losses at T < Tc correlate with the density of ferroelastic twin walls, from lowest for [001]c-poled and [111]c-poled crystals in the stability fields of the tetragonal and rhombohedral phases, respectively, to highest for unpoled crystals. A simple model of Debye-like peaks in acoustic loss near 100 K has yielded activation energies and attempt frequencies in the same range as those observed from dielectric data in the Vogel-Fulcher freezing interval. These highlight the fact that, in addition to conventional ferroelectric/ferroelastic twin walls, relaxor ferroelectrics contain local structural heterogeneities coupled to strain, which are probably related to the presence of static PNR's preserved even in poled crystals. RUS also provides a convenient and effective means of determining the mechanical quality factor of relaxor ferroelectrics, as functions of both poling history and temperature.

  2. 49 CFR 174.106 - “Order-Notify” or “C.O.D.” shipments, Division 1.1 or 1.2 (explosive) materials.

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ... Division 1.1 or 1.2 (explosive) materials, detonators, or detonating primers in any quantity when consigned..., detonators, or detonating primers which the shipper consigns to himself unless the shipper has a...

  3. 49 CFR 174.106 - “Order-Notify” or “C.O.D.” shipments, Division 1.1 or 1.2 (explosive) materials.

    Code of Federal Regulations, 2011 CFR

    2011-10-01

    ... Division 1.1 or 1.2 (explosive) materials, detonators, or detonating primers in any quantity when consigned..., detonators, or detonating primers which the shipper consigns to himself unless the shipper has a...

  4. 49 CFR 174.112 - Loading Division 1.3 materials and Division 1.2 (explosive) materials (Also see § 174.101).

    Code of Federal Regulations, 2014 CFR

    2014-10-01

    ... § 174.101(b), (n), or (o) Division 1.3 materials and Division 1.2 (explosive) materials must be... a truck body, trailer, or container on a flatcar unless: (1) The truck body, trailer, or container is closed and tight; (2) All automatic heating or refrigerating machinery with which the truck...

  5. 49 CFR 174.112 - Loading Division 1.3 materials and Division 1.2 (explosive) materials (Also see § 174.101).

    Code of Federal Regulations, 2013 CFR

    2013-10-01

    ... § 174.101(b), (n), or (o) Division 1.3 materials and Division 1.2 (explosive) materials must be... a truck body, trailer, or container on a flatcar unless: (1) The truck body, trailer, or container is closed and tight; (2) All automatic heating or refrigerating machinery with which the truck...

  6. 49 CFR 174.112 - Loading Division 1.3 materials and Division 1.2 (explosive) materials (Also see § 174.101).

    Code of Federal Regulations, 2011 CFR

    2011-10-01

    ... 49 Transportation 2 2011-10-01 2011-10-01 false Loading Division 1.3 materials and Division 1.2 (explosive) materials (Also see § 174.101). 174.112 Section 174.112 Transportation Other Regulations Relating to Transportation PIPELINE AND HAZARDOUS MATERIALS SAFETY ADMINISTRATION, DEPARTMENT OF TRANSPORTATION HAZARDOUS MATERIALS...

  7. 49 CFR 174.112 - Loading Division 1.3 materials and Division 1.2 (explosive) materials (Also see § 174.101).

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ... § 174.101(b), (n), or (o) Division 1.3 materials and Division 1.2 (explosive) materials must be... a truck body, trailer, or container on a flatcar unless: (1) The truck body, trailer, or container is closed and tight; (2) All automatic heating or refrigerating machinery with which the truck...

  8. The Equivalence of the Child Behavior Checklist/1 1/2-5 across Parent Race/Ethnicity, Income Level, and Language

    ERIC Educational Resources Information Center

    Gross, Deborah; Fogg, Louis; Young, Michael; Ridge, Alison; Cowell, Julia Muennich; Richardson, Reginald; Sivan, Abigail

    2006-01-01

    This study examined the equivalence of the Child Behavior Checklist/1 1/2-5 (CBCL/1 1/2-5) in 682 parents of 2- to 4-year-old children stratified by parent race/ethnicity (African American, Latino, and non-Latino White), family income (low vs. middle-upper), and language version (Spanish vs. English). Externalizing Scale means differed by income…

  9. Equal sensitivity of Cav1.2 and Cav1.3 channels to the opposing modulations of PKA and PKG in mouse chromaffin cells.

    PubMed

    Mahapatra, Satyajit; Marcantoni, Andrea; Zuccotti, Annalisa; Carabelli, Valentina; Carbone, Emilio

    2012-10-15

    Mouse chromaffin cells (MCCs) express high densities of L-type Ca2+ channels (LTCCs), which control pacemaking activity and catecholamine secretion proportionally to their density of expression. In vivo phosphorylation of LTCCs by cAMP-PKA and cGMP–PKG, regulate LTCC gating in two opposing ways: the cAMP-PKA pathway potentiates while the cGMP–PKG cascade inhibits LTCCs. Despite this, no attempts have been made to answer three key questions related to the two Cav1 isoforms expressed in MCCs (Cav1.2 and Cav1.3): (i) how much are the two Cav1 channels basally modulated by PKA and PKG?, (ii) to what extent can Cav1.2 and Cav1.3 be further regulated by PKA or PKG activation?, and (iii) are the effects of both kinases cumulative when simultaneously active? Here, by comparing the size of L-type currents of wild-type (WT; Cav1.2+Cav1.3) and Cav1.3−/− KO (Cav1.2) MCCs, we provide new evidence that both PKA and PKG pathways affect Cav1.2 and Cav1.3 to the same extent either under basal conditions or induced stimulation. Inhibition of PKA by H89 (5 μM) reduced the L-type current in WT and KO MCCs by∼60%,while inhibition of PKG by KT 5823 (1 μM) increased by∼40% the same current in both cell types. Given that Cav1.2 and Cav1.3 carry the same quantity of Ca2+ currents, this suggests equal sensitivity of Cav1.2 and Cav1.3 to the two basal modulatory pathways. Maximal stimulation of cAMP–PKA by forskolin (100 μM) and activation of cGMP–PKG by pCPT-cGMP (1mM) uncovered a∼25% increase of L-type currents in the first case and∼65% inhibition in the second case in both WT and KO MCCs, suggesting equal sensitivity of Cav1.2 and Cav1.3 during maximal PKA or PKG stimulation. The effects of PKA and PKG were cumulative and most evident when one pathway was activated and the other was inhibited. The two extreme combinations(PKA activation–PKG inhibition vs. PKG activation-PKA inhibition) varied the size of L-type currents by one order of magnitude (from 180% to 18

  10. Equal sensitivity of Cav1.2 and Cav1.3 channels to the opposing modulations of PKA and PKG in mouse chromaffin cells

    PubMed Central

    Mahapatra, Satyajit; Marcantoni, Andrea; Zuccotti, Annalisa; Carabelli, Valentina; Carbone, Emilio

    2012-01-01

    Mouse chromaffin cells (MCCs) express high densities of L-type Ca2+ channels (LTCCs), which control pacemaking activity and catecholamine secretion proportionally to their density of expression. In vivo phosphorylation of LTCCs by cAMP–PKA and cGMP–PKG, regulate LTCC gating in two opposing ways: the cAMP–PKA pathway potentiates while the cGMP–PKG cascade inhibits LTCCs. Despite this, no attempts have been made to answer three key questions related to the two Cav1 isoforms expressed in MCCs (Cav1.2 and Cav1.3): (i) how much are the two Cav1 channels basally modulated by PKA and PKG?, (ii) to what extent can Cav1.2 and Cav1.3 be further regulated by PKA or PKG activation?, and (iii) are the effects of both kinases cumulative when simultaneously active? Here, by comparing the size of L-type currents of wild-type (WT; Cav1.2 + Cav1.3) and Cav1.3−/− KO (Cav1.2) MCCs, we provide new evidence that both PKA and PKG pathways affect Cav1.2 and Cav1.3 to the same extent either under basal conditions or induced stimulation. Inhibition of PKA by H89 (5 μm) reduced the L-type current in WT and KO MCCs by ∼60%, while inhibition of PKG by KT 5823 (1 μm) increased by ∼40% the same current in both cell types. Given that Cav1.2 and Cav1.3 carry the same quantity of Ca2+ currents, this suggests equal sensitivity of Cav1.2 and Cav1.3 to the two basal modulatory pathways. Maximal stimulation of cAMP–PKA by forskolin (100 μm) and activation of cGMP–PKG by pCPT-cGMP (1 mm) uncovered a ∼25% increase of L-type currents in the first case and ∼65% inhibition in the second case in both WT and KO MCCs, suggesting equal sensitivity of Cav1.2 and Cav1.3 during maximal PKA or PKG stimulation. The effects of PKA and PKG were cumulative and most evident when one pathway was activated and the other was inhibited. The two extreme combinations (PKA activation–PKG inhibition vs. PKG activation–PKA inhibition) varied the size of L-type currents by one order of magnitude

  11. High-resolution microwave and infrared molecular-beam studies of the conformers of 1,1,2,2-tetrafluoroethane

    SciTech Connect

    Stone, S.C.; Philips, L.A.; Fraser, G.T.; Lovas, F.J.

    1996-12-31

    High-resolution microwave and infrared molecular-beam spectra have been measured for 1,1,2,2-tetrafluorethane (HFC134). For the higher-energy, polar, C{sub 1}-symmetry, gauche conformer, microwave spectra have been recorded for the normal and mono-{sup 13}C isotopomers and analyzed to determine a C-C bond length of 1.512(4) {Angstrom} and a CCF angle of 109.7(3){degrees}. A tunable microwave-sideband CO{sub 2} laser and electric-resonance optothermal spectrometer have been used to measure the infrared spectrum of the {nu}{sub 6}, C-C stretch of the gauche conformer near 906 cm{sup -1}. Microwave-infrared double resonance and precise ground-state combination-differences provided by the microwave measurements guide the assignment of the spectrum. A b- and c-type spectrum is observed and fit to a Watson asymmetric-top Hamiltonian to within the experimental uncertainty of 0.3 MHz. The high quality of the fit and the similarity of the centrifugal distortion constants to the ground-state values indicate that the band is effectively unperturbed. A number of strong unassigned lines are present in the spectrum. These transitions do not display any microwave-infrared double resonance effect. The attribution of these transitions to the nonpolar anti conformer is ruled out since the transition intensities are sensitive to the field strength of the inhomogeneous electric field used to focus the molecules. Pulsed slit-jet diode-laser spectra have been recorded for the {nu}{sub 16}, anti conformer near 1127 cm{sup -1}. An a- and c-type hybrid band is observed consistent with previous low-resolution assignments of this vibration to a B. mode. A total of 522 non-blended transitions were assigned and fit to determine ground- and excited-state constants. The ground-state constants of A = 5134.952(65), B = 3148.277(27), and C = 2067.106(43) MHz are the first experimental determination of rotational constants for this conformer.

  12. High-Resolution Microwave and Infrared Molecular-Beam Studies of the Conformers of 1,1,2,2-Tetrafluoroethane

    NASA Astrophysics Data System (ADS)

    Stone, Stephen C.; Philips, Laura A.; Fraser, G. T.; Lovas, F. J.; Xu, Li-Hong; Sharpe, S. W.

    1998-11-01

    High-resolution microwave and infrared molecular-beam spectra have been measured for 1,1,2,2-tetrafluoroethane (HFC134). For the higher energy, polar,C2symmetry,gaucheconformer, microwave spectra have been recorded for the normal and mono-13C isotopomers and analyzed to determine a C-C bond length of 1.512(4) Å, in good agreement with a recentab initiovalue (MP2/6-31G**) of 1.515 Å [S. Papasavva, K. H. Illinger, and J. E. Kenny,J. Phys. Chem.100, 10100-10110 (1996)]. A tunable microwave-sideband CO2laser and electric-resonance optothermal spectrometer have been used to measure the infrared spectrum of the ν6, C-C stretch of thegaucheconformer near 906 cm-1. Microwave-infrared double resonance and precise ground state combination differences provided by the microwave measurements guide the assignment of the spectrum. The observation of ac-type spectrum definitively establishes that the upper state vibration is ofAsymmetry in theC2point group. The spectrum is fit to a Watson asymmetric-top Hamiltonian to a standard deviation of 0.24 MHz. A weak perturbation shifts the line positions for transitions nearJ = Kc= 20 by as much as 12 MHz. The identity of the perturber is unknown. Pulsed slit-jet diode-laser spectra have been recorded for the ν16vibration of theanticonformer near 1127 cm-1. Ana- andc-type hybrid band is observed, consistent with aBusymmetry mode. Previous low-resolution studies have attributed the 1127-cm-1mode to either aBuor anAusymmetry vibration. A total of 522 nonblended transitions were assigned and fit to determine ground and excited state constants. The ground state constants ofA= 5134.952(65) MHz,B= 3148.277(27) MHz, andC= 2067.106(43) MHz are the first experimental determinations of the rotational constants for this conformer. Here, typeAstandard uncertainties are given in the parentheses.

  13. High-Resolution Microwave and Infrared Molecular Beam Studies of the Conformers of 1, 1, 2, 2-Tetrafluoroethane

    SciTech Connect

    Stone, Steven C.; Philips, Laura A.; Fraser, Gerry; Lovas, Fj; Xu, Li-Hong; Sharpe, Steven W.)

    1998-01-01

    High-resolution microwave and infrared molecular-beam spectra have been measure for 1,1,2,2-tetraflouroethane (HFC134). For the higher energy, polar, C2 symmetry, gauche conformer, microwave spectra have been recorded for the normal and mono-13C isotopomers and analyzed to determine a C-C bond length of 1.512(4)?, in good agreement with a recent ab initio value (MP2/6-31**) of 1.515?[S. Papasavva, K.H. Illinger, and J.E. Kenny, J. Phys. Chem 100 10100-10110(1996)]. A tunable microwave-sideband CO2 laser and electric-resonance optethermal spectrometer have been used to measure the infrared spectrum of the v6, C-C stretch of the gauche conformer near 906 cm-1. Microwave-infrared double resonance and precise ground state combination differences provided by the microwave measurements guide the assignment of the spectrum. The observation of a c-type spectrum definitively establishes that the upper state vibration is of A symmetry in the C2 point group. The spectrum is fit to a Watson asymmetric-top Hamiltonian to a standard deviation of 0.24 MHz. A weak perturbation shifts the line positions for transitions near J=Kc=20 by as much as 12 MHz. The identity of the perturber is unknown. Pulsed slit-jet diode-laser spectra have been recorded for the v16 vibration of the anti conformer near 1127 cm-1. An a- and c-type hybrid band is observed, consistent with a Bu symmetry mode. Previous low-resolution studies have attributed the 1127-cm-1 mode to either a Bu or an Au symmetry vibration. A total of 522 nonblended transitions were assigned and fit to determine ground and excited state constants. The ground state constants of A=52 5.952(65) MHz, B= 3148.277(27) MHz, and C= 2067.106(43) MHz are the first experimental determinations of the rotational constants for this conformer. Here, type A standard uncertainties are given in the parenthese.

  14. Chemistry of 1,1,2,2,9,9,10,10-octafluoro-[2,2]-paracyclophane: Its synthesis and reactions

    NASA Astrophysics Data System (ADS)

    Duan, Jian-Xin

    This dissertation describes the first example of the synthesis of 1,1,2,2,9,9,10,10-octafluoro[2.2]paracyclophane (AF4) under non-high-dilution conditions. Under very mild reaction conditions, bis-p-(chlorodifluoromethyl)benzene (TFPX dichloride) and its derivatives reacted with Zn dust in N,N-dimethyl acetamide (DMA) (Zinc method) affording the corresponding AF4 and its derivatives in moderate to good yields. Purification of products was also studied and an efficient purification process was developed. A new and very cheap method for preparation of TFPX dichloride is also disclosed. Using the very cheap fluorinating reagent, anhydrous hydrogen fluoride (AHF), 1,4-bis(trichloromethyl)benezene or its derivatives were converted to TFPX and its derivatives in high yields (F/Cl exchange reaction). With the success of the Zinc method and F/Cl exchange reaction, highly pure AF4 thus can be provided to the semiconductor industry and academy research scientists in large quantity and at a very low price. Starting from AF4, numerous AF4 derivatives were synthesized using convenient reaction conditions. Reaction of AF4 with fuming nitric acid at room temperature gave mono-nitroAF4 in almost quantitative yield. Reduction of the mono-nitroAF4 with iron powder in the presence of HCl in alcoholic solvent gave the aminoAF4 in 90% yield. Via the diazonium salt intermediate, iodoAF4 was also obtained in good yield. Under similar reaction conditions, disubstituted AF4 derivatives were also prepared in good yields. Heating a mixture of AF4, trifluoroacetyl peroxide and dichloromethane gave the trifluoromethylated dimeric AF4 as a mixture of diastereomers. When these products were heated to 170--180°C in the presence of I 2, 4-trifluoromethyl-AF4 was obtained in almost 87% yield. X-ray structural analysis showed that the C-C bond connecting the two cyclophane moieties to be longer than the normal C-C bond. Kinetic studies, conducted in the presence of excess amount of hydrogen donor

  15. 1,1'-Azobis-1,2,3-triazole: a high-nitrogen compound with stable N8 structure and photochromism.

    PubMed

    Li, Yu-Chuan; Qi, Cai; Li, Sheng-Hua; Zhang, Hui-Juan; Sun, Cheng-Hui; Yu, Yong-Zhong; Pang, Si-Ping

    2010-09-01

    Treatment of 1-amino-1,2,3-triazole with sodium dichloroisocyanurate led to isolation of 1,1'-azobis-1,2,3-triazole, which was well characterized. Its structure was determined by X-ray crystallographic analysis, and its thermal stability and photochromic properties were investigated. PMID:20715773

  16. GENOTOXICITY OF 1,3-DICHLOROPROPANE, 2,2-DICHLOROPROPANE, AND 1,1-DICHLOROPROPENE IN SALMONELLA, THE E. COLI PROPHAGE-INDUCTION ASSAY, AND HUMAN HEPH2 CELLS

    EPA Science Inventory

    Genotoxicity of 1,3-Dichloropropane, 2,2-Dichloropropane, and 1,1-Dichloropropene in Salmonella, the E. coli Prophage-Induction Assay and Human HepG2 Cells

    1,3-Dichloropropane (1,3-DCP), 2,2-dichloropropane (2,2-DCP), and 1,1- dichloropropene ( 1,1- DCP) have been detecte...

  17. Crystal structures of 2,2′-bipyridin-1-ium 1,1,3,3-tetracyano-2-ethoxyprop-2-en-1-ide and bis(2,2′-bipyridin-1-ium) 1,1,3,3-tetracyano-2-(dicyanomethylene)propane-1,3-diide

    PubMed Central

    Setifi, Zouaoui; Valkonen, Arto; Fernandes, Manuel A.; Nummelin, Sami; Boughzala, Habib; Setifi, Fatima; Glidewell, Christopher

    2015-01-01

    In 2,2′-bipyridin-1-ium 1,1,3,3-tetra­cyano-2-eth­oxy­prop-2-en-1-ide, C10H9N2 +·C9H5N4O−, (I), the ethyl group in the anion is disordered over two sets of atomic sites with occupancies 0.634 (9) and 0.366 (9), and the dihedral angle between the ring planes in the cation is 2.11 (7)°. The two independent C(CN)2 groups in the anion make dihedral angles of 10.60 (6) and 12.44 (4)° with the central propenide unit, and the bond distances in the anion provide evidence for extensive electronic delocalization. In bis­(2,2′-bipyridin-1-ium) 1,1,3,3-tetra­cyano-2-(di­cyano­methyl­ene)propane-1,3-diide [alternative name bis­(2,2′-bipyridin-1-ium) tris­(di­cyano­methyl­ene)methane­diide], 2C10H9N2 +·C10N6 2− (II), the dihedral angles between the ring planes in the two independent cations are 7.7 (2) and 10.92 (17)°. The anion exhibits approximate C 3 symmetry, consistent with extensive electronic delocalization, and the three independent C(CN)2 groups make dihedral angles of 23.8 (2), 27.0 (3) and 27.4 (2)° with the central plane. The ions in (I) are linked by an N—H⋯N hydrogen bond and the resulting ion pairs are linked by two independent C—H⋯N hydrogen bonds, forming a ribbon containing alternating R 4 4(18) and R 4 4(26) rings, where both ring types are centrosymmetric. The ions in (II) are linked by two independent N—H⋯N hydrogen bonds and the resulting ion triplets are linked by a C—H⋯N hydrogen bond, forming a C 2 1(7) chain containing anions and only one type of cation, with the other cation linked to the chain by a further C—H⋯N hydrogen bond. PMID:25995868

  18. 40 CFR 721.10122 - 2-Propenoic acid, 2-methyl-, 1,1′-[2-ethyl-2-[[(2-methyl-1-oxo-2-propen-1-yl)oxy]methyl]- 1,3...

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ...- methyl]- 1,3-propanediyl] ester, polymer with 1,3-butadiene, ethenylbenzene and 2-hydroxyethyl 2-methyl-2..., polymer with 1,3-butadiene, ethenylbenzene and 2-hydroxyethyl 2-methyl-2-propenoate. (a) Chemical...-propenoic acid, 2-methyl-, 1,1′- methyl]- 1,3-propanediyl] ester, polymer with 1,3-butadiene,...

  19. 40 CFR 721.10122 - 2-Propenoic acid, 2-methyl-, 1,1′-[2-ethyl-2-[[(2-methyl-1-oxo-2-propen-1-yl)oxy]methyl]- 1,3...

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ...- methyl]- 1,3-propanediyl] ester, polymer with 1,3-butadiene, ethenylbenzene and 2-hydroxyethyl 2-methyl-2..., polymer with 1,3-butadiene, ethenylbenzene and 2-hydroxyethyl 2-methyl-2-propenoate. (a) Chemical...-propenoic acid, 2-methyl-, 1,1′- methyl]- 1,3-propanediyl] ester, polymer with 1,3-butadiene,...

  20. 40 CFR 721.10122 - 2-Propenoic acid, 2-methyl-, 1,1′-[2-ethyl-2-[[(2-methyl-1-oxo-2-propen-1-yl)oxy]methyl]- 1,3...

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ...- methyl]- 1,3-propanediyl] ester, polymer with 1,3-butadiene, ethenylbenzene and 2-hydroxyethyl 2-methyl-2..., polymer with 1,3-butadiene, ethenylbenzene and 2-hydroxyethyl 2-methyl-2-propenoate. (a) Chemical...-propenoic acid, 2-methyl-, 1,1′- methyl]- 1,3-propanediyl] ester, polymer with 1,3-butadiene,...

  1. 40 CFR 721.10122 - 2-Propenoic acid, 2-methyl-, 1,1′-[2-ethyl-2-[[(2-methyl-1-oxo-2-propen-1-yl)oxy]methyl]- 1,3...

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ...- methyl]- 1,3-propanediyl] ester, polymer with 1,3-butadiene, ethenylbenzene and 2-hydroxyethyl 2-methyl-2..., polymer with 1,3-butadiene, ethenylbenzene and 2-hydroxyethyl 2-methyl-2-propenoate. (a) Chemical...-propenoic acid, 2-methyl-, 1,1′- methyl]- 1,3-propanediyl] ester, polymer with 1,3-butadiene,...

  2. The facile synthesis and optical waveguide properties of single-crystal 1,2,3,4,5-pentaphenyl-1,3-cyclopentadiene microrods.

    PubMed

    Xiao, Yan; Peng, Hong-Dan; Wang, Juan-Ye; Wu, Hao-Di; Liu, Zheng-Hui; Pan, Ge-Bo

    2016-03-01

    Single-crystalline 1,2,3,4,5-pentaphenyl-1,3-cyclopentadiene (PPCP) microrods were prepared by a facile solution process. The PPCP microrods with smooth surfaces could absorb excitation light and propagate the photoluminescence (PL) emission. They showed excellent properties in the low optical loss of a single rod and feasible transfer between neighboring rods. Moreover, PPCP displayed typical aggregation-induced emission enhancement (AIEE) characteristics in the solution state. PMID:26892492

  3. Catalytic asymmetric 1,3-dipolar cycloaddition of two different ylides: facile access to chiral 1,2,4-triazinane frameworks.

    PubMed

    Tong, Min-Chao; Chen, Xuan; Tao, Hai-Yan; Wang, Chun-Jiang

    2013-11-18

    Ylides at a crossing: An unprecedented 1,3-dipolar cycloaddition (cross-cycloaddition) between two different ylides was realized by using the chiral Cu(I) /tBu-Phosferrox complex as the catalyst under mild reaction conditions. This catalytic system provides an expeditious approach to the construction of highly functionalized 1,2,4-triazinane derivatives in good yields with excellent diastereoselectivities and enantioselectivities. PMID:24123399

  4. Ultraviolet photochemistry of buta-1,3- and buta-1,2-dienes: Laser spectroscopic absolute hydrogen atom quantum yield and translational energy distribution measurements

    SciTech Connect

    Hanf, A.; Volpp, H.-R.; Sharma, P.; Mittal, J. P.; Vatsa, R. K.

    2010-07-14

    Using pulsed H-atom Lyman-{alpha} laser-induced fluorescence spectroscopy along with a photolytic calibration approach, absolute H-atom product quantum yields of {phi}{sub H-b13d}=(0.32{+-}0.04) and {phi}{sub H-b12d}=(0.36{+-}0.04) were measured under collision-free conditions for the 193 nm gas-phase laser flash photolysis of buta-1,3- and buta-1,2-diene at room temperature, which demonstrate that nascent H-atom formation is of comparable importance for both parent molecules. Comparison of the available energy fraction, f{sub T-b13d}=(0.22{+-}0.03) and f{sub T-b12d}=(0.13{+-}0.01), released as H+C{sub 4}H{sub 5} product translational energy with results of impulsive and statistical energy partitioning modeling calculations indicates that for both, buta-1,3- and buta-1,2-diene, H-atom formation is preceded by internal conversion to the respective electronic ground state (S{sub 0}) potential energy surfaces. In addition, values of {sigma}{sub b-1,3-d-L{alpha}=}(3.5{+-}0.2)x10{sup -17} cm{sup 2} and {sigma}{sub b-1,2-d-L{alpha}=}(4.4{+-}0.2)x10{sup -17} cm{sup 2} for the previously unknown Lyman-{alpha} (121.6 nm) radiation photoabsorption cross sections of buta-1,3- and buta-1,2-diene in the gas-phase were determined.

  5. The separation and synthesis of lipidic 1,2- and 1,3-diols from natural phenolic lipids for the complexation and recovery of boron.

    PubMed

    Tyman, John H P; Mehet, Satinderjit K

    2003-12-01

    A study has been made of the semi-synthesis of 1,3-diols (anacardic alcohols) from natural phenolic lipid resources from Anacardium occidentale and Anacardium giganteum which have given C15 and C11 derivatives, respectively. An isomeric 1,3-diol (isoanacardic alcohol) has been obtained from cardanol separated from technical cashew nut-shell liquid. Homologous 1,3-diols have been synthesised from a range of synthetic 2-alkyl-, 3-alkyl- and 4-alkylphenols and from 6-alkylsalicylic acids. The natural 1,2-diol, urushiol, from Rhus vernicifera has been purified. All these lipidic compounds have been studied for their complexation and the potential recovery of boron as boric acid. PMID:14623453

  6. High nitrogen explosives. Part 2. Dibenzo-1,3a,4,6a-tetraazapentalenes and benzo-1 2,3,4-tetrazine-1,3-dioxides. Progress report, February 1994-June 1995

    SciTech Connect

    Altmann, K.L.; Merwin, L.H.; Norris, W.P.; Wilson, W.S.; Gilardi, R.

    1996-08-01

    High nitrogen materials are sought as a potentially dense, powerful but insensitive explosive and propellant ingredients. Elucidation of the structure and chemistry of dibenzo-1 ,3a,4,6a-tetraazapentalenes has continued, with particular attention to a putative C12N12O12 derivative initially prepared at the University of New Orleans. This research contributed substantially to identification of the actual o-quinone hydrate structure, and explanation of the apparently anomalous explosive insensitivity of the material. Synthesis of the novel 5,7-dinitrobenzo-1, 2,3,4-tetrazine-1,3-dioxide has been repeated, its structure has been confirmed, and preliminary evaluation of its explosive sensitivity has been completed.

  7. Characterization of a microbial consortium capable of rapid and simultaneous dechlorination of 1,1,2,2-tetrachloroethane and chlorinated ethane and ethene intermediates

    USGS Publications Warehouse

    Jones, E.J.P.; Voytek, M.A.; Lorah, M.M.; Kirshtein, J.D.

    2006-01-01

    A study was carried out to develop a culture of microorganisms for bioaugmentation treatment of chlorinated-ethane contaminated groundwater at sites where dechlorination is incomplete or rates are too slow for effective remedation. Mixed cultures capable of dechlorinating chlorinated ethanes and ethenes were enriched from contaminated wetland sediment at Aberdeen Proving Ground (APG) Maryland. The West Branch Consortium (WBC-2) was capable of degrading 1,1,2,2-tetrachloroethane (TeCA), trichloroethylene (TCE), cis and trans 1,2-dichloroethylene (DCE), 1,1,2-trichloroethane (TCA), 1,2-dichloroethane, and vinyl chloride to nonchlorinated end products ethylene and ethane. WBC-2 dechlorinated TeCA, TCA, and cisDCE rapidly and simultaneously. Methanogens in the consortium were members of the class Methanomicrobia, which includes acetoclastic methanogens. The WBC-2 consortium provides opportunities for the in situ bioremediation of sites contaminated with mixtures of chlorinated ethylenes and ethanes.

  8. A first detection of singlet to triplet conversion from the 1 1B u- to the 1 3A g state and triplet internal conversion from the 1 3A g to the 1 3B u state in carotenoids: dependence on the conjugation length

    NASA Astrophysics Data System (ADS)

    Rondonuwu, Ferdy S.; Watanabe, Yasutaka; Fujii, Ritsuko; Koyama, Yasushi

    2003-07-01

    Subpicosecond time-resolved absorption spectra were recorded in the visible region for a set of photosynthetic carotenoids having different numbers of conjugated double bonds ( n), which include neurosporene ( n=9), spheroidene ( n=10), lycopene ( n=11), anhydrorhodovibrin ( n=12) and spirilloxanthin ( n=13). Singular-value decomposition and global fitting of the spectral-data matrices lead us to a branched relaxation scheme including both (1) the singlet internal conversion in the sequence of 1 1B u+ → 1 1B u- → 2 1A g- → 1 1A g-(ground), and (2) the singlet-to-triplet conversion of 1 1B u- → 1 3A g followed by triplet internal conversion of 1 3A g → 1 3B u.

  9. Excess volumes of 1,1,2,2-tetrachloroethane or tetrachloroethene + 2-chlorotoluene, + 3-chlorotoluene, and + 4-chlorotoluene at 303.15 and 313.15 K

    SciTech Connect

    Goud, B.B.; Venkatesu, P.; Rao, M.V.P

    1995-11-01

    Excess volumes, V{sup E}, have been determined for 1,1,2,2-tetrachloroethane or tetrachloroethene + 2-chlorotoluene, + 3-chlorotoluene, and + 4-chlorotoluene at 303.15 and 313.15 K The VE values are found to be positive for 1,1,2,2-tetrachloroethane + 2-chlorotoluene, + 3-chlorotoluene, and + 4-chlorotoluene at both temperatures and are negative for tetrachloroethene + 2-chlorotoluene, + 3-chlorotoluene, and + 4-chlorotoluene at both temperatures except for tetrachloroethene + 3-chlorotoluene which shows positive V{sup E} values at 303.15 K.

  10. Effect of oxygen partial pressure on the magnetic properties of La2/3Sr1/3MnO3 films grown on SrTiO3 (1 1 1) substrates by pulsed laser deposition

    NASA Astrophysics Data System (ADS)

    Prajapat, C. L.; Kalita, Parswajit; Sastry, P. U.; Singh, M. R.; Gupta, S. K.; Ravikumar, G.

    2014-09-01

    The influence of oxygen partial pressure on phase formation and magnetic properties of LSMO (La2/3Sr1/3MnO3) thin films deposited on STO (1 1 1) substrates by pulsed laser deposition was investigated. Phase formation and epitaxial growth were confirmed by X-ray diffraction. Good crystalline mosaic is observed for oxygen partial pressures ranging from 0.3 to 1.0 mbar. For each of the pressures, the lattice parameters were estimated assuming the lattice distortion is volume conserving. The Curie temperatures TC vs lattice strain relation thus obtained is comparable to the available data in literature. Variation in coercive field of the films can be accounted for by the variation in TC.

  11. Synthesis, characterization and theoretical calculations of (1,2-diaminocyclohexane)(1,3-diaminopropane)gold(III) chloride complexes: in vitro cytotoxic evaluations against human cancer cell lines.

    PubMed

    Al-Jaroudi, Said S; Altaf, Muhammad; Al-Saadi, Abdulaziz A; Kawde, Abdel-Nasser; Altuwaijri, Saleh; Ahmad, Saeed; Isab, Anvarhusein A

    2015-10-01

    The gold(III) complexes of the type (1,2-diaminocyclohexane)(1,3-diaminopropane)gold(III) chloride, [(DACH)Au(pn)]Cl3, [where DACH = cis-, trans-1,2- and S,S-1,2-diaminocyclohexane and pn = 1,3-diaminopropane] have been synthesized and characterized using various spectroscopic and analytical techniques including elemental analysis, UV-Vis and FTIR spectroscopy; solution as well as solid-state NMR measurements. The solid-state (13)C NMR shows that 1,2-diaminocyclohexane (1,2-DACH) and 1,3-diaminopropane (pn) are strongly bound to the gold(III) center via N donor atoms. The stability of the mixed diamine ligand gold(III) was checked by UV-Vis spectroscopy and NMR measurements. The molecular structure of compound 1 (containing cis-1,2-DACH) was determined by X-ray diffraction analysis. The structure of 1 consists of [(cis-DACH)Au(pn)](3+) complex ion and chloride counter ions. Each gold atom in the complex ion adopts a distorted square-planar geometry. The structural details and relative stabilities of the four possible isomers of the complexes were also estimated at the B3LYP/LANL2DZ level of theoretical calculations. The computational study demonstrates that trans- conformations are slightly more stable than the cis- conformations. The antiproliferative effects and cytotoxic properties of the mixed ligand gold(III) complexes were evaluated in vitro on human gastric SGC7901 and prostate PC3 cancer cells using MTT assay. The antiproliferative study of the gold(III) complexes on PC3 and SGC7901 cells indicate that complex 3 (containing 1S,2S-(+)-1,2-(DACH)) is the most effective antiproliferative agent. The IC50 data reveal that the in vitro cytotoxicity of complex 3 against SGC7901 cancer cells manifested similar and very pronounced cytotoxic effects with respect to cisplatin. Moreover, the electrochemical behavior, and the interaction of complex 3 with two well-known model proteins, namely, hen egg white lysozyme and bovine serum albumin is also reported. PMID

  12. Enantio- and Diastereoselective 1,2-Additions to α-Ketoesters with Diborylmethane and Substituted 1,1-Diborylalkanes.

    PubMed

    Murray, Stephanie A; Green, Jacob C; Tailor, Sanita B; Meek, Simon J

    2016-07-25

    The catalytic enantioselective synthesis of boronate-substituted tertiary alcohols through additions of diborylmethane and substituted 1,1-diborylalkanes to α-ketoesters is reported. The reactions are catalyzed by readily available chiral phosphine/copper(I) complexes and produce β-hydroxyboronates containing up to two contiguous stereogenic centers in up to 99:1 e.r. and greater than 20:1 d.r. The utility of the organoboron products is demonstrated through several chemoselective functionalizations. Evidence indicates the reactions occur via an enantioenriched α-boryl-copper-alkyl intermediate. PMID:27321039

  13. Identification of Selective Inhibitors of the Potassium Channel Kv1.11.2(3) by High-Throughput Virtual Screening and Automated Patch Clamp

    PubMed Central

    Wacker, Sören J; Jurkowski, Wiktor; Simmons, Katie J; Fishwick, Colin W G; Johnson, A Peter; Madge, David; Lindahl, Erik; Rolland, Jean-Francois; de Groot, Bert L

    2012-01-01

    Abstract Two voltage-dependent potassium channels, Kv1.1 (KCNA1) and Kv1.2 (KCNA2), are found to co-localize at the juxtaparanodal region of axons throughout the nervous system and are known to co-assemble in heteromultimeric channels, most likely in the form of the concatemer Kv1.11.2(3). Loss of the myelin sheath, as is observed in multiple sclerosis, uncovers the juxtaparanodal region of nodes of Ranvier in myelinated axons leading to potassium conductance, resulting in loss of nerve conduction. The selective blocking of these Kv channels is therefore a promising approach to restore nerve conduction and function. In the present study, we searched for novel inhibitors of Kv1.11.2(3) by combining a virtual screening protocol and electrophysiological measurements on a concatemer Kv1.11.2(3) stably expressed in Chinese hamster ovary K1 (CHO-K1) cells. The combined use of four popular virtual screening approaches (eHiTS, FlexX, Glide, and Autodock-Vina) led to the identification of several compounds as potential inhibitors of the Kv1.11.2(3) channel. From 89 electrophysiologically evaluated compounds, 14 novel compounds were found to inhibit the current carried by Kv1.11.2(3) channels by more than 80 % at 10 μM. Accordingly, the IC50 values calculated from concentration–response curve titrations ranged from 0.6 to 6 μM. Two of these compounds exhibited at least 30-fold higher potency in inhibition of Kv1.11.2(3) than they showed in inhibition of a set of cardiac ion channels (hERG, Nav1.5, and Cav1.2), resulting in a profile of selectivity and cardiac safety. The results presented herein provide a promising basis for the development of novel selective ion channel inhibitors, with a dramatically lower demand in terms of experimental time, effort, and cost than a sole high-throughput screening approach of large compound libraries. PMID:22473914

  14. Synthesis and antimicrobial activity of some novel fused heterocyclic 1,2,4-triazolo [3,4-b][1,3,4] thiadiazine derivatives

    PubMed Central

    Sahu, Jagdish K.; Ganguly, Swastika; Kaushik, Atul

    2014-01-01

    In the present investigation, the synthesis and antimicrobial evaluation of 1,2,4-triazolo [3,4-b][1,3,4] thiadiazine including different pharmacophores are aimed at. In this study, a series of 6-aryl-3- (3,4 -dialkoxyphenyl)-7H -[1,2,4]triazolo [3,4-b][1,3,4] thiadiazine (7a-7k) was synthesized by condensing 4-amino-5-(3,4-dialkoxyphenyl)-4H-[1,2,4]- triazole-3-thiol (6) with various aromatic carboxylic acids in the presence of phenacyl bromides through one-pot reaction. Eleven fused heterocyclic derivatives were successfully synthesized. The structures of these newly synthesized compounds were characterized by IR, 1H NMR and mass spectroscopic studies. All the synthesized compounds were screened for their antimicrobial evaluation. Some of the compounds exhibited promising antimicrobial activity. From the present study it may be concluded that synthesized compounds are fruitful in terms of their structural novelty and marked biological activities. These compounds could be further modified to develop potential and safer antifungal agents. PMID:24959418

  15. Effects of 5-Amyno-4-(1,3-benzothyazol-2-yn)-1-(3-methoxyphenyl)-1,2-dihydro-3H-pyrrol-3-one Intake on Digestive System in a Rat Model of Colon Cancer

    PubMed Central

    Kuznietsova, Halyna M.; Luzhenetska, Valentyna K.; Kotlyar, Iryna P.; Rybalchenko, Volodymyr K.

    2015-01-01

    Introduction. Pyrrol derivate 5-amyno-4-(1,3-benzothyazol-2-yn)-1-(3-methoxyphenyl)-1,2-dihydro-3H-pyrrol-3-one (D1) has shown antiproliferative activities in vitro, so investigation of the impact of D1 intake on gut organs in rats that experienced colon cancer seems to be necessary. Materials and Methods. D1 at the dose of 2.3 mg/kg was administered per os daily for 27 (from the 1st day of experiment) or 7 (from the 21st week of experiment) weeks to rats that experienced 1,2-dimethylhydrazine (DMH)-induced colon cancer for 20 weeks. 5-Fluorouracil (5FU) was chosen as reference drug and was administered intraperitoneally weekly for 7 weeks (from the 21st week of experiment) at the dose of 45 mg/kg. Results. Antitumor activity of D1 comparable with the 5FU one against DMH-induced colon cancer in rats was observed (decrease of tumor number and tumor total area up to 46%). D1 attenuated the inflammation of colon, gastric and jejunal mucosa, and the liver, caused by DMH, unlike 5FU, aggravating the latter. In addition, D1 partially normalized mucosa morphometric parameters suggesting its functional restore. Conclusions. D1 possesses, comparable with 5-fluorouracil antitumor efficacy, less damaging effects on the tissues beyond cancerous areas and contributes to partial morphological and functional gut organs recovery. PMID:26504896

  16. A relativistic one-particle Time of Arrival operator for a free spin- 1 / 2 particle in (1 + 1) dimensions

    NASA Astrophysics Data System (ADS)

    Bunao, Joseph; Galapon, Eric A.

    2015-05-01

    As a follow-up to a recent study in the spin-0 case (Bunao and Galapon, 2015), we construct a one-particle Time of Arrival (TOA) operator conjugate to a Hamiltonian describing a free relativistic spin- 1 / 2 particle in one spatial dimension. Upon transformation in a representation where the Hamiltonian is diagonal, it turns out that the constructed operator consists of an operator term T ˆ whose action is the same as in the spin-0 case, and another operator term Tˆ0 which commutes with the Hamiltonian but breaks invariance under parity inversion. If we must impose this symmetry on our TOA operator, then we can throw away Tˆ0 so that the TOA operator is just T ˆ .

  17. Acid-sensing ion channel (ASIC) 1a/2a heteromers have a flexible 2:1/1:2 stoichiometry.

    PubMed

    Bartoi, Tudor; Augustinowski, Katrin; Polleichtner, Georg; Gründer, Stefan; Ulbrich, Maximilian H

    2014-06-01

    Acid-sensing ion channels (ASICs) are widely expressed proton-gated Na(+) channels playing a role in tissue acidosis and pain. A trimeric composition of ASICs has been suggested by crystallization. Upon coexpression of ASIC1a and ASIC2a in Xenopus oocytes, we observed the formation of heteromers and their coexistence with homomers by electrophysiology, but could not determine whether heteromeric complexes have a fixed subunit stoichiometry or whether certain stoichiometries are preferred over others. We therefore imaged ASICs labeled with green and red fluorescent proteins on a single-molecule level, counted bleaching steps from GFP and colocalized them with red tandem tetrameric mCherry for many individual complexes. Combinatorial analysis suggests a model of random mixing of ASIC1a and ASIC2a subunits to yield both 2:1 and 1:2 ASIC1a:ASIC2a heteromers together with ASIC1a and ASIC2a homomers. PMID:24847067

  18. Anticonvulsant and Neurotoxicity of Some Novel 1-([1,3,4]thiadiazino[6,5- b]indol-3-yl Semicarbazides.

    PubMed

    Deshmukh, Ravitas; Thakur, Alok S; Jha, Arvind K; Kumar, Sudhir P

    2015-01-01

    In the present study a series of new N(4)-(4-substituted benzylidene)-N(1)-([1,3,4]thiadiazino [6,5-b]indol-3-yl)semicarbazide (1-6), N(4)-([1,3,4]thiadiazino[6,5-b]indol-3-yl)-N(1)-(1-(4-substituted phenyl)ethylidene)semicarbazide (7-10), N(4)-([1,3,4]thiadiazino[6,5-b]indol-3-yl)-N(1)-((4-substituted phenyl)(phenyl)methylene) semicarbazide. (11-14) have been synthesized from isatin and thiosemicarbazide through multiple steps to meet structural necessities for the anticonvulsant activity. All the newly prepared compounds were characterized by spectral techniques like FT-IR, (1)H and (13)C NMR, EI-MS and elemental analysis. All the newly synthesized compounds were investigated for the anticonvulsant activity against maximal electroshock induced seizures (MES) and subcutaneous pentylenetetrazole (scPTZ) models and their neurotoxicity were also evaluated by rotarod test. The results obtained showed that 64% of the compounds showed protection in the MES test and 36% of the compounds showed protection in ScPTZ test. Some of the compounds also showed good activity after oral administration. Among the synthesized compounds, compound 14 was shown to be the most active compound showing activity at 100 and 300 mg/kg in MES and ScPTZ test with prolonged duration of action. In the present study, semicarbazones of hydroxy containing carbonyl compounds were depicted to be the potent molecule with low neurotoxicity and prolong duration of action on oral administration. The result of the present study may be used for the future development of novel anticonvulsants with broad spectrum of anticonvulsant activity. PMID:26100150

  19. 40 CFR 721.9511 - Silicic acid (H6SiO2O7), magnesium, strontium salt(1:1:2), dysprosium and europium-doped.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 40 Protection of Environment 30 2010-07-01 2010-07-01 false Silicic acid (H6SiO2O7), magnesium...), magnesium, strontium salt(1:1:2), dysprosium and europium-doped. (a) Chemical substance and significant new uses subject to reporting. (1) The chemical substance identified as silicic acid (H6SiO2O7)...

  20. 49 CFR 174.106 - “Order-Notify” or “C.O.D.” shipments, Division 1.1 or 1.2 (explosive) materials.

    Code of Federal Regulations, 2013 CFR

    2013-10-01

    ... 49 Transportation 2 2013-10-01 2013-10-01 false âOrder-Notifyâ or âC.O.D.â shipments, Division 1.1 or 1.2 (explosive) materials. 174.106 Section 174.106 Transportation Other Regulations Relating to Transportation PIPELINE AND HAZARDOUS MATERIALS SAFETY ADMINISTRATION, DEPARTMENT OF TRANSPORTATION HAZARDOUS MATERIALS REGULATIONS CARRIAGE BY...

  1. Cost Analysis of Roof-Only Air Sealing and Insulation Strategies on 1 1/2-Story Homes in Cold Climates

    SciTech Connect

    Ojczyk, C.

    2014-12-01

    The External Thermal and Moisture Management System (ETMMS), typically seen in deep energy retrofits, is a valuable approach for the roof-only portions of existing homes, particularly the 1 1/2-story home. It is effective in reducing energy loss through the building envelope, improving building durability, reducing ice dams, and providing opportunities to improve occupant comfort and health.

  2. 49 CFR 174.114 - Record to be made of change of seals on “Cars loaded with Division 1.1 or 1.2 (explosive...

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ... 49 Transportation 2 2010-10-01 2010-10-01 false Record to be made of change of seals on âCars loaded with Division 1.1 or 1.2 (explosive) materialsâ. 174.114 Section 174.114 Transportation Other Regulations Relating to Transportation PIPELINE AND HAZARDOUS MATERIALS SAFETY ADMINISTRATION, DEPARTMENT OF TRANSPORTATION HAZARDOUS...

  3. INTERACTION BETWEEN WATER POLLUTANTS: QUANTITATIVE ELECTRON MICROSCOPY OF HEPATIC MORPHOLOGICAL CHANGES INDUCED BY 1,2-DICHLOROETHANE (DCE) AND 1,1-DICHLOROETHYLENE (VDC)

    EPA Science Inventory

    Numerous chemicals are found as contaminants in public water supplies which constitute potential public health hazards. The studies here were designed to determine the early histopathological effects of two known water contaminants, 1,2-dichloroethane (DCE) and 1,1-dichloroethyle...

  4. 49 CFR 174.106 - “Order-Notify” or “C.O.D.” shipments, Division 1.1 or 1.2 (explosive) materials.

    Code of Federal Regulations, 2014 CFR

    2014-10-01

    ... 49 Transportation 2 2014-10-01 2014-10-01 false âOrder-Notifyâ or âC.O.D.â shipments, Division 1.1 or 1.2 (explosive) materials. 174.106 Section 174.106 Transportation Other Regulations Relating to Transportation PIPELINE AND HAZARDOUS MATERIALS SAFETY ADMINISTRATION, DEPARTMENT OF TRANSPORTATION HAZARDOUS MATERIALS REGULATIONS CARRIAGE BY...

  5. 49 CFR 174.114 - Record to be made of change of seals on “Cars loaded with Division 1.1 or 1.2 (explosive...

    Code of Federal Regulations, 2012 CFR

    2012-10-01

    ... car seal is changed on a car requiring “EXPLOSIVES 1.1 or EXPLOSIVES 1.2 (EXPLOSIVES A) placards... car to its destination: RailroadPlaceDate Car InitialsCar NumberNumber or description of seal broken Number or description of seal used to reseal car Reasons for opening car Condition of load Name...

  6. 49 CFR 174.114 - Record to be made of change of seals on “Cars loaded with Division 1.1 or 1.2 (explosive...

    Code of Federal Regulations, 2013 CFR

    2013-10-01

    ... car seal is changed on a car requiring “EXPLOSIVES 1.1 or EXPLOSIVES 1.2 (EXPLOSIVES A) placards... car to its destination: RailroadPlaceDate Car InitialsCar NumberNumber or description of seal broken Number or description of seal used to reseal car Reasons for opening car Condition of load Name...

  7. 49 CFR 174.114 - Record to be made of change of seals on “Cars loaded with Division 1.1 or 1.2 (explosive...

    Code of Federal Regulations, 2014 CFR

    2014-10-01

    ... car seal is changed on a car requiring “EXPLOSIVES 1.1 or EXPLOSIVES 1.2 (EXPLOSIVES A) placards... car to its destination: RailroadPlaceDate Car InitialsCar NumberNumber or description of seal broken Number or description of seal used to reseal car Reasons for opening car Condition of load Name...

  8. 49 CFR 174.114 - Record to be made of change of seals on “Cars loaded with Division 1.1 or 1.2 (explosive...

    Code of Federal Regulations, 2011 CFR

    2011-10-01

    ... car seal is changed on a car requiring “EXPLOSIVES 1.1 or EXPLOSIVES 1.2 (EXPLOSIVES A) placards... car to its destination: RailroadPlaceDate Car InitialsCar NumberNumber or description of seal broken Number or description of seal used to reseal car Reasons for opening car Condition of load Name...

  9. 46 CFR 56.01-3 - Power boilers, external piping and appurtenances (Replaces 100.1.1, 100.1.2, 122.1, 132 and 133).

    Code of Federal Regulations, 2011 CFR

    2011-10-01

    ... ASME B31.1 (incorporated by reference; see 46 CFR 56.01-2), are not adopted unless specifically... 46 Shipping 2 2011-10-01 2011-10-01 false Power boilers, external piping and appurtenances... boilers, external piping and appurtenances (Replaces 100.1.1, 100.1.2, 122.1, 132 and 133). (a)...

  10. 46 CFR 56.01-3 - Power boilers, external piping and appurtenances (Replaces 100.1.1, 100.1.2, 122.1, 132 and 133).

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ... ASME B31.1 (incorporated by reference; see 46 CFR 56.01-2), are not adopted unless specifically... 46 Shipping 2 2010-10-01 2010-10-01 false Power boilers, external piping and appurtenances... boilers, external piping and appurtenances (Replaces 100.1.1, 100.1.2, 122.1, 132 and 133). (a)...

  11. 46 CFR 56.01-3 - Power boilers, external piping and appurtenances (Replaces 100.1.1, 100.1.2, 122.1, 132 and 133).

    Code of Federal Regulations, 2013 CFR

    2013-10-01

    ... ASME B31.1 (incorporated by reference; see 46 CFR 56.01-2), are not adopted unless specifically... 46 Shipping 2 2013-10-01 2013-10-01 false Power boilers, external piping and appurtenances... boilers, external piping and appurtenances (Replaces 100.1.1, 100.1.2, 122.1, 132 and 133). (a)...

  12. 46 CFR 56.01-3 - Power boilers, external piping and appurtenances (Replaces 100.1.1, 100.1.2, 122.1, 132 and 133).

    Code of Federal Regulations, 2014 CFR

    2014-10-01

    ... ASME B31.1 (incorporated by reference; see 46 CFR 56.01-2), are not adopted unless specifically... 46 Shipping 2 2014-10-01 2014-10-01 false Power boilers, external piping and appurtenances... boilers, external piping and appurtenances (Replaces 100.1.1, 100.1.2, 122.1, 132 and 133). (a)...

  13. 46 CFR 56.01-3 - Power boilers, external piping and appurtenances (Replaces 100.1.1, 100.1.2, 122.1, 132 and 133).

    Code of Federal Regulations, 2012 CFR

    2012-10-01

    ... ASME B31.1 (incorporated by reference; see 46 CFR 56.01-2), are not adopted unless specifically... 46 Shipping 2 2012-10-01 2012-10-01 false Power boilers, external piping and appurtenances... boilers, external piping and appurtenances (Replaces 100.1.1, 100.1.2, 122.1, 132 and 133). (a)...

  14. The Prevalence of Mental Health Problems in Children 1 1/2 Years of Age--The Copenhagen Child Cohort 2000

    ERIC Educational Resources Information Center

    Skovgaard, Anne Mette; Houmann, Tine; Christiansen, Eva; Landorph, Susanne; Jorgensen, Torben; Olsen, E. M.; Heering, K.; Kaas-Nielsen, S.; Samberg, V.; Lichtenberg, A.

    2007-01-01

    Background: The Copenhagen Child Cohort, CCC 2000, was established to investigate developmental psychopathology prospectively from birth in a general population. Methods: A random sample of 211 children from the CCC 2000 was investigated when the children were 1 1/2 years of age. The prevalence and associates of mental health problems and…

  15. No-carrier-added carbon-11-labeled sn-1,2- and sn-1,3-diacylglycerols by (11C)propyl ketene method

    SciTech Connect

    Imahori, Y.; Fujii, R.; Ueda, S.; Ido, T.; Nishino, H.; Moriyama, Y.; Yamamoto, Y.L.; Nakahashi, H. )

    1991-08-01

    This article describes the preparation of sn-1,2-(11C)diacylglycerols and sn-1,3-(11C)diacylglycerols by a no-carrier-added reaction based on a labeling method using (1-11C)propyl ketene, which is one of the most potent acylating agents. (1-11C)Propyl ketene was produced by pyrolytic decomposition of (1-11C)butyric acid and was trapped in pyridine containing L-alpha-palmitoyl-lysophosphatidylcholine, producing L-alpha-palmitoyl-2-(1-11C)butyryl-sn-glycero-3-phosphorylcholine. The authors adopted an enzymatic reaction to remove the phosphorylcholine, in which L-alpha-palmitoyl-2-(1-11C)butyryl-sn-glycero-3-phosphorylcholine was incubated with phospholipase C, hydrolyzing to produce 1-palmitoyl-sn-2-(1-11C)butyrylglycerol. Total synthesis time was about 50 minutes and the specific activity was estimated at 93 GBq/mumol (2.5 Ci/mumol) at end of synthesis. Radiochemical yield was 3.8% based on the trapped 11CO2. sn-1,3-(11C)Diacylglycerol was also synthesized by (1-11C)propyl ketene reaction with 1-palmitoyl-sn-glycerol in a single procedure. The regional brain tissue radioactivities obtained in sn-1,2-(11C)diacylglycerol were higher than those of sn-1,3-(11C)diacylglycerol, and the regional values varied widely. In autoradiography of brain slices from conscious rats, sn-1,2-(11C)diacylglycerol incorporation sites were discretely localized, especially in the amygdala, cerebral cortex, and hippocampus, suggesting that intensive neuronal processing occurred in these areas on the basis of phosphatidylinositol turnover.

  16. 1,2-Ethanediol and 1,3-Propanediol Conversions over (MO3)3 (M = Mo, W) Nanoclusters: A Computational Study.

    PubMed

    Fang, Zongtang; Zetterholm, Patrick; Dixon, David A

    2016-03-24

    The dehydration and dehydrogenation reactions of one and two 1,2-ethanediol and 1,3-propanediol molecules on (MO3)3 (M = Mo, W) nanoclusters have been studied computationally using density functional and coupled cluster (CCSD(T)) theory. The reactions are initiated by the formation of a Lewis acid-base complex with an additional hydrogen bond. Dehydration is the dominant reaction proceeding via a metal bisdiolate. Acetaldehyde, the major product for 1,2-ethanediol, is produced by α-hydrogen transfer from one CH2 group to the other. For 1,3-propanediol, the C-C bond breaking pathways to produce C2H4 and HCH═O simultaneously and proton transfer to generate propylene oxide have comparable barrier energies. The barrier to produce propanal from the propylene oxide complex is less than that for epoxide release from the cluster. On the Mo3O9 cluster, a redox reaction channel for 1,2-ethanediol to break the C-C bond to form two formaldehyde molecules and then to produce C2H4 is slightly more favorable than the formation of acetaldehyde. For W(VI), the energy barrier for the reduction pathway is larger due to the lower reducibility of W3O9. Similar reduction on Mo(VI) for 1,3-propanediol to form propene is not a favorable pathway compared with the other pathways as additional C-H bond breaking is required in addition to breaking a C-C bond. The dehydrogenation and dehydration activation energies for the selected glycols are larger than the reactions of ethanol and 1-propanol on the same clusters. The CCSD(T) method is required because density functional theory with the M06 and B3LYP functionals does not predict quantitative energies on the potential energy surface. The M06 functional performs better than does the B3LYP functional. PMID:26901665

  17. Hydrogen bonding and pi-pi interactions in a laminar structure: benzene-1,3-dicarboxylic acid-4-methylpyridine (1/2).

    PubMed

    Jin, Zhi-Min; Feng, Hai; Tu, Bing; Li, Mei-Chao; Hu, Mao-Lin

    2005-10-01

    The title complex, C8H6O4.2C6H7N, consists of two crystallographically independent 1:2 clusters of benzene-1,3-dicarboxylic acid and 4-methylpyridine. Each cluster, the components of which are linked by O-H...N hydrogen bonds, is almost planar by alignment of C-H...O hydrogen bonds. Herring-bone ribbons of clusters are formed by other C-H...O hydrogen bonds, and these ribbons are further packed to form a laminar structure by pi-pi interactions. PMID:16210766

  18. Automated fluorous-assisted solution-phase synthesis of β-1,2-, 1,3-, and 1,6-mannan oligomers.

    PubMed

    Tang, Shu-Lun; Pohl, Nicola L B

    2016-07-22

    Automated solution-phase syntheses of β-1,2-, 1,3-, and 1,6-mannan oligomers have been accomplished by applying a β-directing C-5 carboxylate strategy. Fluorous-tag-assisted purification after each reaction cycle allowed the synthesis of short β-mannan oligomers with limited loading of glycosyl donor-as low as 3.0 equivalents for each glycosylation cycle. This study showed the capability of the automated solution-phase synthesis protocol for synthesizing various challenging glycosides, including use of a C-5 ester as a protecting group that could be converted under reductive conditions to a hydroxymethyl group for chain extension. PMID:27155895

  19. Synthesis and characterization of new 1,4 and 1,5-disubstituted glucopyranosyl 1,2,3-triazole by 1,3-dipolar cycloaddition

    NASA Astrophysics Data System (ADS)

    El Moncef, Abdelkarim; El Hadrami, El Mestafa; Ben-Tama, Abdeslem; de Arellano, Carmen Ramírez; Zaballos-Garcia, Elena; Stiriba, Salah-Eddine

    2009-07-01

    A series of 1,4 and 1,5-disubstituted 1-(β- D-glucopyranosyl)-1,2,3-triazoles has been prepared in an efficient manner with excellent yields using the intermolecular 1,3-dipolar cycloaddition of 1-azido-2,3,4,6-tetra- O-acetyl-β- D-glucopyranose 2 to a variety of substituted alkynes phenylacethylene 3, propargyl alcohol 4, 2-butyn-1,4-diol, 5, 3-propargylbenzimidazole 6 and propargylpyrazole 7 in toluene. The reaction takes place with the formation of both 4- and 5-regioisomers.

  20. Determination of 3-Monochloropropane-1,2-diol and 2-Monochloropropane-1,3-diol (MCPD) Esters and Glycidyl Esters by Microwave Extraction in Different Foodstuffs.

    PubMed

    Marc, Corinne; Drouard-Pascarel, Valérie; Rétho, Cécile; Janvion, Patrice; Saltron, Frédéric

    2016-06-01

    This paper describes a method for the determination of 3-monochloropropane-1,2-diol and 2-monochloropropane-1,3-diol (MCPD) esters and glycidyl esters in various foodstuffs, which are isolated using microwave extraction. The next step is based on alkaline-catalyzed ester cleavage. The released glycidol is transformed into monobromopropanediol (MBPD). All compounds are derivatized in free diols (MCPD and MBPD) with phenylboronic acid and analyzed by gas chromatography-mass spectrometry (GC-MS). The method was validated for oils with a limit of quantitation (LOQ) of 0.1 mg/kg, for chips and crisps with a LOQ of 0.02 mg/kg, and for infant formula with a LOQ of 0.0025 mg/L. Recoveries of each sample were controlled by standard addition on extracts before derivatization. Quantitation was performed by the addition of isotopically labeled glycidyl and 3-monochloropropane-1,2-diol (3-MCPD) esters. PMID:27133957

  1. Vapor-Liquid Equilibrium in the Mixture 1,1,1,2-Tetrafluoroethane C2H2F4 + C4H10O2 2,5-Dioxahexane (EVLM1111, LB5748_E)

    NASA Astrophysics Data System (ADS)

    Cibulka, I.; Fontaine, J.-C.; Sosnkowska-Kehiaian, K.; Kehiaian, H. V.

    This document is part of Subvolume C 'Binary Liquid Systems of Nonelectrolytes III' of Volume 26 'Heats of Mixing, Vapor-Liquid Equilibrium, and Volumetric Properties of Mixtures and Solutions' of Landolt-Börnstein Group IV 'Physical Chemistry'. It contains the Chapter 'vapor-Liquid Equilibrium in the Mixture 1,1,1,2-Tetrafluoroethane C2H2F4 + C4H10O2 2,5-Dioxahexane (EVLM1111, LB5748_E)' providing data from direct measurement of pressure at variable mole fraction in liquid phase and constant temperature.

  2. Vapor-Liquid Equilibrium in the Mixture Pentafluoroethane C2HF5 + C2H2F4 1,1,1,2-Tetrafluoroethane (EVLM1311, LB5632_E)

    NASA Astrophysics Data System (ADS)

    Cibulka, I.; Fontaine, J.-C.; Sosnkowska-Kehiaian, K.; Kehiaian, H. V.

    This document is part of Subvolume A 'Binary Liquid Systems of Nonelectrolytes I' of Volume 26 'Heats of Mixing, Vapor-Liquid Equilibrium, and Volumetric Properties of Mixtures and Solutions' of Landolt-Börnstein Group IV 'Physical Chemistry'. It contains the Chapter 'Vapor-Liquid Equilibrium in the Mixture Pentafluoroethane C2HF5 + C2H2F4 1,1,1,2-Tetrafluoroethane (EVLM1311, LB5632_E)' providing data from direct measurement of pressure at variable temperature and constant mole fraction in liquid phase.

  3. Prediction of the bubble point pressure for the binary mixture of ethanol and 1,1,1,2,3,3,3-heptafluoropropane from Gibbs ensemble Monte Carlo simulations using the TraPPE force field

    SciTech Connect

    Rai, N; Rafferty, J L; Maiti, A; Siepmann, I

    2007-02-28

    Configurational-bias Monte Carlo simulations in the Gibbs ensemble using the TraPPE force field were carried out to predict the pressure-composition diagrams for the binary mixture of ethanol and 1,1,1,2,3,3,3-heptafluoropropane at 283.17 and 343.13 K. A new approach is introduced that allows to scale predictions at one temperature based on the differences in Gibbs free energies of transfer between experiment and simulation obtained at another temperature. A detailed analysis of the molecular structure and hydrogen bonding for this fluid mixture is provided.

  4. Synthesis and Antimicrobial Screening of Novel Thioglycosides and Acyclonucleoside Analogs Carrying 1,2,3-Triazole and 1,3,4-Oxadiazole Moieties.

    PubMed

    Aouad, M R

    2016-01-01

    The solvent-free 1,3-dipolar cycloaddition reaction of dimethylacetylene dicarboxylate (1) with 2-chlorophenyl azide (2) afforded 1,2,3-triazole diester 3 that upon hydrazinolysis, furnished the corresponding bis-acid hydrazide 4. The treatment of compound 4 with carbon disulfide in a refluxing potassium hydroxide solution furnished the desired bis-1,3,4-oxadiazole-2-thione 5 tethered to a 1,2,3-triazole moiety. The respective SOx-glycosides 9-11 were obtained by glycosylation of bis-oxadiazole 5 with 2,3,4,6-tetra-O-acetyl-α-d-glucopyranosyl bromide (6), 2,3,4,6-tetra-O-acetyl-α-d-galactopyranosyl bromide (7), and 2-acetamido-3,4,6-tri-O-acetyl-2-deoxy-α-d-glucopyranosyl chloride (8) in dry acetone in the presence of Et3N, which acted as a base. However, alkylation of 5 with halogeno-alkanol 12 or 13, chloroglycerol 14, bromoethers 20 or 21, and epichlohydrin 22 in the presence of K2CO3 in DMF yielded the corresponding acyclonucleoside analogs 16-18 and 23-25. The isopropylidenes 19 and acetyl derivatives 26-28 of the products were also prepared. The newly synthesized compounds were characterized by (1)H NMR, (13)C NMR, 2D NMR, and mass spectra. The compounds were screened for their antibacterial and antifungal activities. A number of the tested compounds exhibited significant antimicrobial activity compared to the reference drugs. PMID:26810028

  5. Conformational analysis, X-ray crystallographic, FT-IR, FT-Raman, DFT, MEP and molecular docking studies on 1-(1-(3-methoxyphenyl) ethylidene) thiosemicarbazide

    NASA Astrophysics Data System (ADS)

    Saravanan, R. R.; Seshadri, S.; Gunasekaran, S.; Mendoza-Meroño, R.; Garcia-Granda, S.

    2015-03-01

    Conformational analysis, X-ray crystallographic, FT-IR, FT-Raman, DFT, MEP and molecular docking studies on 1-(1-(3-methoxyphenyl) ethylidene) thiosemicarbazide (MPET) are investigated. From conformational analysis the examination of the positions of a molecule taken and the energy changes is observed. The docking studies of the ligand MPET with target protein showed that this is a good molecule which docks well with target related to HMG-CoA. Hence MPET can be considered for developing into a potent anti-cholesterol drug. MEP assists in optimization of electrostatic interactions between the protein and the ligand. The MEP surface displays the molecular shape, size and electrostatic potential values. The optimized geometry of the compound was calculated from the DFT-B3LYP gradient calculations employing 6-31G (d, p) basis set and calculated vibrational frequencies are evaluated via comparison with experimental values.

  6. Conformational analysis, X-ray crystallographic, FT-IR, FT-Raman, DFT, MEP and molecular docking studies on 1-(1-(3-methoxyphenyl) ethylidene) thiosemicarbazide.

    PubMed

    Saravanan, R R; Seshadri, S; Gunasekaran, S; Mendoza-Meroño, R; Garcia-Granda, S

    2015-03-15

    Conformational analysis, X-ray crystallographic, FT-IR, FT-Raman, DFT, MEP and molecular docking studies on 1-(1-(3-methoxyphenyl) ethylidene) thiosemicarbazide (MPET) are investigated. From conformational analysis the examination of the positions of a molecule taken and the energy changes is observed. The docking studies of the ligand MPET with target protein showed that this is a good molecule which docks well with target related to HMG-CoA. Hence MPET can be considered for developing into a potent anti-cholesterol drug. MEP assists in optimization of electrostatic interactions between the protein and the ligand. The MEP surface displays the molecular shape, size and electrostatic potential values. The optimized geometry of the compound was calculated from the DFT-B3LYP gradient calculations employing 6-31G (d, p) basis set and calculated vibrational frequencies are evaluated via comparison with experimental values. PMID:25574651

  7. Vicarious nucleophilic substitution using 4-amino-1,2,4-triazole, hydroxylamine or O-alkylhydroxylamine to prepare 1,3-diamino-2,4,6-trinitrobenzene or 1,3,5-triamino-2,4,6-trinitrobenzene

    DOEpatents

    Mitchell, Alexander R.; Pagoria, Philip F.; Schmidt, Robert D.

    1997-01-01

    The present invention relates to a process to produce 1,3-diamino-2,4,6-trinitrobenzene (DATB) or 1,3,5-triamino-2,4,6,-trinitrobenzene (TATB) by: (a) reacting at ambient pressure and a temperature of between about 0.degree. and 50.degree. C. for between about 0.1 and 24 hr, a trinitroaromatic compound of structure V: ##STR1## wherein X, Y, and Z are each independently selected from the group consisting of --H and --NH.sub.2, with the proviso that at least 1 or 2 of X, Y, and Z are hydrogen; with an effective amount of 1-amino-1,2,4-triazole, hydroxylamine or O-alkylhydroxamine to produce DATB or TATB; in the presence of a strong base selected from sodium butoxide, potassium butoxide, potassium propoxide, sodium propoxide, sodium ethoxide, potassium ethoxide, sodium methoxide, potassium methoxide, and combinations thereof; in a solvent selected from the group consisting of methanol, ethanol, propanol, butanol, dimethylsulphoxide, N-methylpyrrolidone, hexamethylphosphoramide, dimethylformide, dimethylacetamide and mixtures thereof, provided that when alcohols are present or when hydroxylamine or its O-alkyl derivatives replace ATA primarily DATB is formed; and (b) isolating the DATB or TATB produced. DATB and TATB are important and useful specialty explosives and intermediates for other materials.

  8. Vicarious nucleophilic substitution using 4-amino-1,2,4-triazole, hydroxylamine or O-alkylhydroxylamine to prepare 1,3-diamino-2,4,6-trinitrobenzene or 1,3,5-triamino-2,4,6-trinitrobenzene

    DOEpatents

    Mitchell, A.R.; Pagoria, P.F.; Schmidt, R.D.

    1997-05-27

    The present invention relates to a process to produce 1,3-diamino-2,4,6-trinitrobenzene (DATB) or 1,3,5-triamino-2,4,6,trinitrobenzene (TATB) by: (a) reacting at ambient pressure and a temperature of between about 0 and 50 C for between about 0.1 and 24 hr, a trinitroaromatic compound of the structure shown where X, Y, and Z are each independently selected from the group consisting of -H and -NH{sub 2}, with the proviso that at least 1 or 2 of X, Y, and Z are hydrogen; with an effective amount of 1-amino-1,2,4-triazole, hydroxylamine or O-alkylhydroxamine to produce DATB or TATB; in the presence of a strong base selected from sodium butoxide, potassium butoxide, potassium propoxide, sodium propoxide, sodium ethoxide, potassium ethoxide, sodium methoxide, potassium methoxide, and combinations thereof; in a solvent selected from the group consisting of methanol, ethanol, propanol, butanol, dimethylsulphoxide, N-methylpyrrolidone, hexamethylphosphoramide, dimethylformide, dimethylacetamide and mixtures thereof, provided that when alcohols are present or when hydroxylamine or its O-alkyl derivatives replace ATA primarily DATB is formed; and (b) isolating the DATB or TATB produced. DATB and TATB are important and useful specialty explosives and intermediates for other materials.

  9. The minimal metabolism of inhaled 1,1,1,2-tetrafluoroethane to trifluoroacetic acid in man as determined by high sensitivity 19F nuclear magnetic resonance spectroscopy of urine samples.

    PubMed

    Monté, S Y; Ismail, I; Mallett, D N; Matthews, C; Tanner, R J

    1994-12-01

    In this work, oxidative metabolism of the new propellant, 1,1,1,2-tetrafluoroethane to trifluoroacetic acid in man is shown to be minimal. Alternative propellants and refrigerants are under development to replace the currently used chlorofluorocarbons which lead to stratospheric ozone depletion. One potentially useful replacement is the hydrofluorocarbon, 1,1,1,2-tetrafluoroethane (HFA-134a). Before it can be used, however, particularly as a propellant in an aerosol pharmaceutical formulation whereby the compound is in effect dosed to people, it is important that the safety of this compound is established. As a part of this safety evaluation it is necessary to understand the metabolism of HFA-134a. In this work the production of the potential oxidative metabolite of HFA-134a, trifluoroacetic acid (TFA) has been studied in human urine following inhalation dosing with HFA-134a. The concentrations of TFA in urine have been measured using a highly sensitive 19F nuclear magnetic resonance procedure with a limit of detection of 10 ng ml-1 based on an acquisition time of only 2.25 h per sample. TFA is the only fluorinated species observed in the urine samples and only at very low levels, indicating that the oxidative route of metabolism can occur in vivo in man, but this metabolism is minimal in terms of percentage of administered dose. PMID:7696372

  10. Calculated trends and the atmospheric abundance of 1,1,1,2-tetrafluoroethane, 1,1-dichloro-1-fluoroethane, and 1-chloro-1,1-difluoroethane using automated in-situ gas chromatography-mass spectrometry measurements recorded at Mace Head, Ireland, from October 1994 to March 1997

    NASA Astrophysics Data System (ADS)

    Simmonds, P. G.; O'Doherty, S.; Huang, J.; Prinn, R.; Derwent, R. G.; Ryall, D.; Nickless, G.; Cunnold, D.

    1998-01-01

    The first in-situ measurements by automated gas chromatograph-mass spectrometer are reported for 1,1,1,2-tetrafluoroethane (HFC-134a), 1,1-dichloro-1-fluoroethane, (HCFC-141b), and 1-chloro-1,1-difluoroethane, (HCFC-142b). These compounds are steadily replacing the chlorofluorocarbons (CFCs) as refrigerants, foam-blowing agents, and solvents. The concentrations of all three compounds are shown to be rapidly increasing in the atmosphere, with 134a increasing at a rate of 2.05±0.02 ppt yr-1 over the 30 months of observations. Similarly, 141b and 142b increased at rates of 2.49±0.03 and 1.24±0.02 ppt yr-1, respectively, over the same period. The concentrations recorded at the atmospheric research station at Mace Head, Ireland, on January 1, 1996, the midpoint of the time series, were 3.67 ppt (134a), 7.38 ppt (141b), and 8.78 ppt (142b). From these observations we optimally estimate the HCFC and HFC emissions using a 12-box global model and OH concentrations derived from global 1,1,1-trichloroethane (CCl3CH3) measurements. Comparing two methods of estimating emissions with independent industry estimates shows satisfactory agreement for 134a and 141b, while for 142b, industry estimates are less than half those required to explain our observations.

  11. 1,2-N-Migration in a Gold-Catalysed Synthesis of Functionalised Indenes by the 1,1-Carboalkoxylation of Ynamides

    PubMed Central

    Adcock, Holly V; Langer, Thomas; Davies, Paul W

    2014-01-01

    Unique α-hemiaminal ether gold carbene intermediates were accessed by a gold-catalysed 1,1-carboalkoxylation strategy and evolved through a highly selective 1,2-N-migration. This skeletal rearrangement gave functionalised indenes, and isotopic labelling confirmed the rare C–N bond cleavage of the ynamide moiety. The effect of substituents on the migration has been explored, and a model is proposed to rationalise the observed selectivity. PMID:24828030

  12. Technology Solutions Case Study: Cost Analysis of Roof-Only Air Sealing and Insulation Strategies on 1-1/2 Story Homes in Cold Climates, Minneapolis, MN

    SciTech Connect

    2014-12-01

    This case study describes the External Thermal and Moisture Management System developed by the NorthernSTAR Building America Partnership. This system is typically used in deep energy retrofits and is a valuable approach for the roof-only portions of existing homes, particularly the 1 1/2-story home. It is effective in reducing energy loss through the building envelope, improving building durability, reducing ice dams, and providing opportunities to improve occupant comfort and health.

  13. Automated Synthesis of a Library of Triazolated 1,2,5-Thiadiazepane 1,1-Dioxides via a Double aza-Michael Strategy

    PubMed Central

    Zang, Qin; Javed, Salim; Hill, David; Ullah, Farman; Bi, Danse; Porubsky, Patrick; Neuenswander, Benjamin; Lushington, Gerald H.; Santini, Conrad; Organ, Michael G.; Hanson, Paul R.

    2013-01-01

    The construction of a 96-member library of triazolated 1,2,5-thiadiazepane 1,1-dioxides was performed on a Chemspeed Accelerator (SLT-100) automated parallel synthesis platform, culminating in the successful preparation of 94 out of 96 possible products. The key step, a one-pot, sequential elimination, double-aza-Michael reaction, and [3+2] Huisgen cycloaddition pathway has been automated and utilized in the production of two sets of triazolated sultam products. PMID:22853708

  14. Synthesis, crystal structure determination and antiproliferative activity of novel 2-amino-4-aryl-4,10-dihydro[1,3,5]triazino[1,2- a]benzimidazoles

    NASA Astrophysics Data System (ADS)

    Hranjec, Marijana; Pavlović, Gordana; Karminski-Zamola, Grace

    2012-01-01

    This manuscript describes the synthesis of novel 2-amino-4-aryl-4,10-dihydro-[1,3,5]triazino[1,2- a]benzimidazoles as hydrochloride salts 4a-n and 5b which were prepared in the reaction of cyclocondensation between 2-guanidinobenzimidazole and versatile heteroaromatic aldehydes. Structures of all prepared compounds have been studied by using 1H and 13C NMR, IR and UV/Vis spectroscopy. The crystal and molecular structure of 4f was determined by X-ray diffraction on single crystals. The molecule of 2-amino-4-(4'-methylphenyl)-4,10-dihydro[1,3,5]triazino[1,2- a]benzimidazole hydrochloride 4f (C 16H 16N 5+·Cl -) exists in the solid state in one of the possible tautomeric forms, being protonated at the one of the nitrogen atoms of the 1,4-dihydrotriazine ring. The molecule is highly delocalized within the 4,10-dihydro[1,3,5]triazino[1,2- a]benzimidazole moiety with the highest deviation from the plane for the methine carbon atom and the protonated nitrogen atom of the 1,4-dihydrotriazine ring. The cations are joined via N-H⋯N hydrogen bonds into R22(8) centrosymmetric dimers. Cation dimers are further connected with Cl - ions via N-H⋯Cl and C-H⋯Cl hydrogen bonds into 2D chains spreading along the b axis. The obtained single-crystal X-ray structure determination unequivocally confirms tautomeric form of the compound present in the solid-state and can represent tantative pattern for other prepared compounds. All prepared compounds were tested on their antiproliferative activity in vitro on several human cancer cell lines. Compound 4m was the most active one (IC 50 ≈ 20 μM), while compounds 4d, 4f, 4k, 4l4m showed moderate, but non-selective, antiproliferative activity with IC 50 25-60 μM.

  15. The growth and structure of titanium dioxide films on a Re(1 0 -1 0) surface: Rutile(0 1 1)-(2 × 1)

    NASA Astrophysics Data System (ADS)

    Rosenthal, D.; Zizak, I.; Darowski, N.; Magkoev, T. T.; Christmann, K.

    2006-07-01

    Titanium dioxide films were grown on Re(1 0 -1 0) by Ti vapor deposition in oxygen at T = 830 K and studied by means of low-energy electron diffraction (LEED), X-ray photoelectron spectroscopy (XPS), low-energy ion scattering (LEIS) and X-ray diffraction (XRD). The Ti oxide stoichiometry was determined by XPS as Ti:O = 1:2, with the Ti oxidation state (4+). The TiO 2 growth was monitored by means of LEED as a function of film thickness. Extending the coverage from the submonolayer into the multilayer regime gives rise to a p(2 × 2) pattern, a (poorly ordered) (1 × 1), and, finally, a stable (2 × 2) structure, the latter being associated with a homogeneous TiO 2 phase. For normal electron incidence, the (2 × 2) LEED pattern exhibits systematically extinguished beams at ( n ± 1/2, 0) positions, indicating a glide mirror plane. The pg(2 × 2) structure could be explained by both a rutile(0 1 1)-(2 × 1) reconstructed surface and a bulk truncated brookite(0 0 1) surface. Faceting phenomena, i.e. running LEED spots, observed with thin TiO 2 films point to the formation of a rutile(0 1 1)-(2 × 1) surface with two domains and {0 1 1}-(2 × 1) facets and rule out the brookite alternative. Confirmation of this assignment was obtained by an XRD analysis performed at the Berlin synchrotron facility BESSY.

  16. 1+1+2 gravitational perturbations on LRS class II spacetimes: II. Decoupling gravito-electromagnetic 2-vector and scalar harmonic amplitudes

    NASA Astrophysics Data System (ADS)

    Burston, R. B.

    2008-12-01

    This is the second paper in a series that considers first-order, gauge-invariant and covariant, gravitational perturbations to locally rotationally symmetric (LRS) class II vacuum spacetimes. Focusing on the 1+1+2 gravito-electromagnetic (GEM) formalism, the first paper used linear algebra techniques to derive four decoupled equations that govern four specific combinations of the GEM 2-tensor harmonic amplitudes. This paper completes the decoupling of the 1+1+2 GEM system by showing how to derive seven new decoupled quantities. Four of these arise when considering the GEM 2-vector harmonic amplitudes and it is found that decoupling is achieved by combining these with the (2/3-sheet) shear 2-tensor harmonic amplitudes. The remaining three arise from the 1+1+2 GEM scalars. Two of which concern the 2-gradient of the gravito-electric scalar that must also be combined with shear 2-tensor amplitudes, whereas the other involves the gravito-magnetic scalar only.

  17. NMR characterization of a heterocomplex formed by distamycin and its analog 2-ImD with d(CGCAAGTTGGC):d(GCCAACTTGCG). Preference for the 1:1:1 2-ImD:Dst:DNA complex over the 2:1 2-ImD:DNA and the 2:1 Dst:DNA complexes

    SciTech Connect

    Geierstanger, B.H.; Dwyer, T.J.; Wemmer, D.E. ); Bathini, Y.; Lown, J.W. )

    1993-06-02

    The minor-groove binder distamycin (Dst), its pyrrole-imidazole-pyrrole analog, 2-imidazole-distamycin (2-ImD), and the oligonucleotide d(CGCAAGTTGGC):d(GCCAACTTGCG) were found to form a 1:1:1 2-ImD-Dst:DNA complex. As characterized by 2D NOE spectroscopy combined with molecular modeling, one 2-ImD and one Dst molecule bind simultaneously in a head-to-tail orientation contacting the minor groove of the central AAGTT:AACTT site. The 2-ImD ligand lies along the AAGTT strand with the imidazole nitrogen of the ligand specifically interacting with the guanine amino group. The distamycin ligand lies along the AACTT strand. The molecular structure of the 1:1:1 2-ImD:Dst:DNA complex is very similar to those of the complexes formed between two 2-ImD molecules (2:1 2-ImD:DNA complex) or two distamycin molecules (2:1 Dst:DNA complex) and the same oligonucleotide duplex. Competition titrations confirm that the 1:1:1 2-ImD:Dst:DNA complex forms preferentially over the 2:1 2-ImD:DNA complex, as well as over the newly discovered 2:1 Dst:DNA complex. These results indicate that (i) the hydrogen-bond-accepting imidazole nitrogen of the 2-ImD ligand in the 1:1:1 2-ImD:Dst:DNA complex is responsible for the strand-specific recognition of a GC base pair, (ii) the availability of a single hydrogen bond acceptor on the ligand molecule per guanine amino group enhanced both specificity and affinity of DNA binding, and (iii) different distamycin-like ligands can be combined in the 2:1 binding motif to expand the range of DNA sequences that can be specifically recognized through the minor groove. 18 refs., 7 figs., 4 tabs.

  18. 3-(2-Fluoro-phen-yl)-6-(phenoxy-meth-yl)-1,2,4-triazolo[3,4-b][1,3,4]thia-diazole.

    PubMed

    Holm, Melanie; Schollmeyer, Dieter; Laufer, Stefan

    2008-01-01

    The crystal structure of the title compound, C(16)H(11)FN(4)OS, was synthesized in the course of our studies on 1,2,4-triazolo[3,4-b][1,3,4]thia-diazo-les as inhibitors of p38 mitogen-activated protein kinase (MAPK). The three-dimensional data obtained were used to generate a three-dimensional pharmacophore model for in silico database screening. The dihedral angles between the central heterocylic system and the fluoro-phenyl and phenyl rings are 20.21 (3) and 5.43 (1)°, respectively; the dihedral angle between the two benzene rings is 15.80 (4)°. PMID:21202091

  19. Synthesis and fluorescence properties of 1,2,4-triazolo[3,4-b]-1,3,4-thiadiazol derivatives and their terbium complexes.

    PubMed

    Zhang, Wu; Chai, Yuchao; Li, Kangyun; Chen, Yanwen; Yan, Dong; Guo, Dongcai

    2014-12-01

    Eight novel 1,2,4-triazolo[3,4-b]-1,3,4-thiadiazol derivatives have been designed and synthesized, and their corresponding Tb(3+) complexes were also prepared successfully. The fluorescence properties and fluorescence quantum yields of the target complexes were investigated, the results showed that the ligands were an efficient sensitizer for Tb(3+) luminescence, and the target complexes exhibited characteristic fluorescence emissions of Tb(3+) ion. The fluorescence intensity of the complex substituted by chlorine was stronger than that of other complexes. The substituents' nature has a great effect upon the electrochemical properties of the target complexes. The results showed that the introduction of the electron-withdrawing groups tended to decrease the oxidation potential and highest occupied molecular orbital energy levels of the target Tb(3+) complexes; however, introduction of the electron-donating groups can increase the corresponding complexes' oxidation potential and highest occupied molecular orbital energy levels. PMID:24846775

  20. Theoretical studies and spectroscopic characterization of novel 4-methyl-5-((5-phenyl-1,3,4-oxadiazol-2-yl)thio)benzene-1,2-diol

    NASA Astrophysics Data System (ADS)

    Soleimani Amiri, Somayeh; Makarem, Somayeh; Ahmar, Hamid; Ashenagar, Samaneh

    2016-09-01

    The structural, electronic, and spectroscopic properties of 4-methyl-5-((5-phenyl-1,3,4 oxadiazol-2-yl)thio)benzene-1,2-diol (MPOTB) have been carried out at ab initio and DFT levels. A detailed study of geometrical parameters, Infrared spectrum, chemical shifts (13C NMR, 1H NMR), and electronic properties of the title compound is presented. The correlation between the theoretical and the experimental 13C, and 1H chemical shifts of MPOTB were about 1.02-1.03 and 0.98-1.00, respectively. The electronic properties, such as molecular electrostatic potential, NBO atomic charges, HOMO and LUMO energies were performed at above levels. Rather high hardness of MPOTB introduces it as a stable molecule. As a result, the calculated findings were compared with the observed values and generally found to be in good agreement.

  1. Chemistry and properties of poly(arylene ether 1,3,4-oxadiazole)s and poly(arylene ether 1,2,4-triazole)s

    NASA Technical Reports Server (NTRS)

    Connell, J. W.; Hergenrother, P. M.; Wolf, P.

    1992-01-01

    Poly(arylene ether)s containing l,3,4-oxadiazole and 1,2,4-triazole units were prepared by the aromatic nucleophilic displacement reaction of bisphenol oxadiazole and bisphenol triazole compounds with activated aromatic dihalides. The polymers exhibited glass transition temperatures (Tg) ranging from 182 to 242 C, and several polymers exhibited melting transitions (Tm) ranging from 265 to 390 C. Inherent viscosities ranged from 1.02 to 3.40 dl/g, indicating relatively high molecular weights. Thin films exhibited tensile strengths, moduli, and elongations at 23 C of 90-110 MPa, 2.7-3.6 GPa, and 4-7 percent, respectively. Titanium-to-titanium tensile shear specimens of a poly(arylene ether 1,3,4-oxadiazole) exhibited tensile shear strengths at 23 and 150 C of 22.1 and 17.9 MPa, respectively.

  2. Temperature-induced and electric-field-induced phase transitions in rhombohedral Pb(In 1 /2Nb1 /2) O3-Pb(Mg 1 /3Nb2 /3)O3-PbTiO3 ternary single crystals

    NASA Astrophysics Data System (ADS)

    Wang, Yaojin; Wang, Zhiguang; Ge, Wenwei; Luo, Chengtao; Li, Jiefang; Viehland, D.; Chen, Jianwei; Luo, Haosu

    2014-10-01

    Temperature and electric field effects on rhombohedral (R ) ternary Pb(In 1 /2Nb1 /2) O3-Pb(Mg 1 /3Nb2 /3)O3-PbTiO3 (PIN-PMN-PT) ferroelectric single crystals were comprehensively studied by x-ray diffraction. We have focused on how the individual phase transitions as well as the phase transition sequences depend on thermal and electrical history. Electric field-temperature phase diagrams have been constructed under [001] field-cooling and field-heating conditions. As happens to the R phase of binary PMN-PT crystals [H. Cao, J. F. Li, D. Viehland, and G. Y. Xu, Phys. Rev. B 73, 184110 (2006), 10.1103/PhysRevB.73.184110], the R phase of the zero-field-cooled (ZFC) state is replaced by a monoclinic A (M A) phase in the field-cooled (FC) diagram. In particular, reciprocal-space mesh scans demonstrated that the M A phase was stable for crystals poled along the [001] crystallographic direction rather than the initial R phase of the ZFC state. Furthermore, an E -field-induced phase transformational sequence of R →M A→ tetragonal (T ) was observed at constant temperature, revealing a gradual increase in the c lattice parameter. These findings demonstrate that the ternary PIN-PMN-PT crystals exhibit common phase transition features with binary PMN-PT and Pb(Zn 1 /3Nb2 /3)O3-PbTiO3 (PZN-PT) ones for compositions in the low PT side of the morphotropic phase boundary.

  3. Piezoelectric 36-shear mode for [011] poled 24%Pb(In1/2Nb1/2)O3-Pb(Mg1/3Nb2/3)O3-PbTiO3 ferroelectric crystal

    NASA Astrophysics Data System (ADS)

    Yan, Weiling; Han, Pengdi; Jiang, Zibo

    2012-02-01

    Superior piezoelectric 36-shear mode of [011] poled Pb(Mg1/3Nb2/3)O3-PbTiO3 (PMN-PT) in zxt+/-45o cut direction is the first practical piezoelectric 36-shear mode reported [P. Han, "Piezoelectric crystal elements of shear mode and process for preparation," U.S. patent 7,908,722 B2 (2004)]. The investigation on the piezoelectric 36-shear mode of PIN-PMN-PT crystal was carried out and summarized in this paper. The [011] poled 24%Pb(In1/2Nb1/2)O3-Pb(Mg1/3Nb2/3)O3-PbTiO3 (PIN-PMN-PT) crystal was chosen for the study owing to its large coercive electrical field and high de-poling temperature. Following an introduction to the concept of the piezoelectric 36-shear mode and targeting to explore the maximum d36, we have performed the theoretical calculation on d36 by coordinate transformation of a third rank tensor. To verify the results of the calculation, the d36 was measured by two ways: strain measurements (piezoelectric converse effect) and charge measurements (piezoelectric direct effect) on the same composition crystal. It has been distinguished and determined that the maximum d36 piezoelectric coefficients occurred in the zxt + 45o cut direction for negative and in the zxt-45o cut direction for positive, respectively. The electromechanical coupling factor k36 was also studied. The occurrence of the maximum d36 up to 2400 pC/N and the large electromechanical coupling factor k36 as high as 87.8% were theoretically and experimentally confirmed on zxt ± 45o cut, [011] poled 24%PIN-PMN-PT piezoelectric crystals. The 36-shear mode PIN-PMN-PT crystal enables the piezoelectric performance under high electrical field driving.

  4. 1,1,1,3,3,3-Hexafluoro-2-propanol and 2,2,2-trifluoroethanol solvents induce self-assembly with different surface morphology in an aromatic dipeptide.

    PubMed

    Reddy, Samala Murali Mohan; Shanmugam, Ganesh; Mandal, Asit Baran

    2014-08-28

    Peptide based self-assembled structures, especially those from smaller peptides, have attracted much research interest due to their potential applications as biomaterials. These structures have been produced using different solvents (one of the methods), including alcohols, except fluorinated alcohols, which are believed to support non-aggregated structures. Herein, we have studied the ability of 2,2,2-trifluoroethanol (TFE) and 1,1,1,3,3,3-hexafluoro-2-propanol (HFIP) solvents to induce self-assembly of an aromatic dipeptide, namely Tyr-Phe (YF). SEM images showed that HFIP and TFE can induce self-assembly with completely different morphologies, namely microribbons and microspheres, respectively, when YF is dried on a glass surface. Optical microscopic images showed that the microribbons possess birefringence under polarized light, whereas the microspheres do not, indicating that the self-assembled structures derived from HFIP solution are more highly ordered and crystalline in nature than those derived from TFE. Spectroscopic results indicated that the YF peptide adopts completely different conformations in these solvents. Time-dependent experiments suggested that the conformation of YF in HFIP is kinetically unstable and undergoes conformational change, whereas it is more stable in TFE, demonstrating that the modes of interaction of the TFE and HFIP solvents with the peptide are dissimilar. Different self-assembled structures were observed at different time intervals when YF was incubated in neat HFIP and 10% HFIP-90% TFE, establishing that the monomeric conformation plays a dominant role in deciding the final self-assembled structure (morphology) of YF. The current results demonstrate that TFE and HFIP solvents can produce self-assembled structures with different morphologies during solvent evaporation, despite their similar properties, such as secondary structural (α-helix) induction and preserving the peptide in its monomeric conformation in solution. PMID

  5. Structural characterization of the model amphipathic peptide Ac-LKKLLKLLKKLLKL-NH2 in aqueous solution and with 2,2,2-trifluoroethanol and 1,1,1,3,3,3-hexafluoroisopropanol

    SciTech Connect

    Buchko, Garry W.; Jain, Avijita; Reback, Matthew L.; Shaw, Wendy J.

    2013-06-03

    Short-chain amphiphilic peptides are promising components in the new generation of engineered biomaterials with many potential applications. The 14-residue leucine-lysine peptide Ac-LKKLLKLLKKLLKL-NH2 (LKα) is one such amphiphilic peptide. The periodic distribution of hydrophobic and hydrophilic amino acid residues in the sequence of LKα has been shown to promote α-helix formation in an ionic environment and at high peptide concentrations (> ~0.5 mM, no salt). Here, circular dichroism (CD) and nuclear magnetic resonance (NMR) spectroscopy is used to demonstrate that LKα, in the absence of salt and at concentrations < 0.5 mM, readily adopts a helical structure in the presence of the structure stabilizing agents 2,2,2-trifluoroethanol (TFE) and 1,1,1,3,3,3-hexafluoroisopropanol (HFIP). Maximal helical character, as monitored by negative bands with double minima at 222 and 208-210 nm in the CD spectrum, was observed in 20% TFE and 10% HFIP (volume percent). The helical character suggested by the CD data was corroborated with amide to alpha proton, long range, 1HN(i) to 1Hα(i-3) NOEs characteristic of an α-helical structure. In unbuffered water in the absence of a flouronated alcohol and at low peptide concentrations, LKα was essentially unstructured in solution. These observations confirm that LKα has a predisposition to adopt a helical structure that may be maximized with minimal amounts of fluorinated alcohol. This characterization of the structural and physical properties of LKα will assist the design of future biomaterials containing amphiphilic peptides.

  6. Synthesis, Antimitotic and Antivascular Activity of 1-(3′,4′,5′-Trimethoxybenzoyl)-3-arylamino-5-amino-1,2,4-triazoles

    PubMed Central

    Romagnoli, Romeo; Baraldi, Pier Giovanni; Salvador, Maria Kimatrai; Prencipe, Filippo; Bertolasi, Valerio; Cancellieri, Michela; Brancale, Andrea; Hamel, Ernest; Castagliuolo, Ignazio; Consolaro, Francesca; Porcú, Elena; Basso, Giuseppe; Viola, Giampietro

    2014-01-01

    A new class of compounds that incorporated the structural motif of the 1-(3′,4′,5′-trimethoxtbenzoyl)-3-arylamino-5-amino-1,2,4-triazole molecular skeleton was synthesized and evaluated for their antiproliferative activity in vitro, interactions with tubulin, and cell cycle effects. The most active agent, 3c, was evaluated for antitumor activity in vivo. Structure-activity relationships were elucidated with various substituents on the phenyl ring of the anilino moiety at the C-3 position of the 1,2,4-triazole ring. The best results for inhibition of cancer cell growth were obtained with the p-Me, m,p-diMe, and p-Et phenyl derivatives 3c, 3e, and 3f, respectively, and overall, these compounds were more or less as active as CA-4. Their vascular disrupting activity was evaluated in HUVEC cells, with compound 3c showing activity comparable with that of CA-4. Compound 3c almost eliminated the growth of syngeneic hepatocellular carcinoma in Balb/c mice, suggesting that 3c could be a new antimitotic agent with clinical potential. PMID:25025853

  7. Temperature dependence of alpha-induced scintillation in the 1,1,4,4-tetraphenyl-1,3-butadiene wavelength shifter

    NASA Astrophysics Data System (ADS)

    Veloce, L. M.; Kuźniak, M.; Di Stefano, P. C. F.; Noble, A. J.; Boulay, M. G.; Nadeau, P.; Pollmann, T.; Clark, M.; Piquemal, M.; Schreiner, K.

    2016-06-01

    Liquid noble based particle detectors often use the organic wavelength shifter 1,1,4,4-tetraphenyl-1,3-butadiene (TPB) which shifts UV scintillation light to the visible regime, facilitating its detection, but which also can scintillate on its own. Dark matter searches based on this type of detector commonly rely on pulse-shape discrimination (PSD) for background mitigation. Alpha-induced scintillation therefore represents a possible background source in dark matter searches. The timing characteristics of this scintillation determine whether this background can be mitigated through PSD. We have therefore characterized the pulse shape and light yield of alpha induced TPB scintillation at temperatures ranging from 300 K down to 4 K, with special attention given to liquid noble gas temperatures. We find that the pulse shapes and light yield depend strongly on temperature. In addition, the significant contribution of long time constants above ~50 K provides an avenue for discrimination between alpha decay events in TPB and nuclear-recoil events in noble liquid detectors.

  8. Preparation and characterisation of the C 60 charge transfer complex C 60-.[1,1',3,3'-tetramethyl-Δ 2,2'-bi(imidazolidine)] +.

    NASA Astrophysics Data System (ADS)

    Schilder, A.; Gotschy, B.; Seidl, A.; Gompper, R.

    1995-04-01

    Ferromagnetism in the C 60 charge transfer salt C 60-.[1,1',3,3'-tetramethyl-Δ 2,2'-bi(imidazolidine)] +. (C 60[TMBI]) with Curie temperatures Tc above 140 K and coercive forces Hc of about 1000 Oe were reported by Wang and Zhu (J. Phys. Chem. Solids 55 (1994) 437). This dramatic increase of Tc and Hc by a small variation of the counterion compared to the first C 60 ferromagnet C 60-.[tetrakis(dimethylamino)ethylene] +. (Allemand et al., Science 253 (1991) 301) triggered us to elucidate the charge transfer from TMBI to C 60 by absorption measurements in the VIS/NIR. We found that the reaction kinetics is much more complex than in C 60[TDAE]. Solid state investigations of C 60[TMBI] with EPR and microwave conductivity are in clear disagreement with the results published by Wang and Zhu. We found instead strong evidence that C 60[TMBI] is rather a diamagnetic C 60 CT complex with a lot of structural defects than a high temperature molecular ferromagnet.

  9. Oxygen-induced stress-modified reconstructions of the Ta(1 1 0)/Al 2O 3(1 1 -2 0) surface: a surface X-ray diffraction study

    NASA Astrophysics Data System (ADS)

    Robach, O.; Robinson, I. K.; Durfee, C. S.; Wiemeyer, B. W.; Flynn, C. P.

    2001-10-01

    The knowledge of the surface structure of thick metallic buffer layers is important to understand subsequent growth. We present here a surface X-ray diffraction study of an oxygen-induced surface reconstruction observed on thick Ta(1 1 0) layers grown on sapphire (1 1 -2 0). The solving of the atomic structure was performed using both Ta crystal truncation rods and superstructure rods. The model found for the reconstruction can be described as a misfit defect network at the interface between one plane of TaO(1 1 1) in Kurdjumov-Sachs epitaxy and the Ta. The reconstruction is not always commensurate. This probably arises from the coexistence of several commensurate supercells of slightly different periods. A small anisotropy (0.1-0.2%) of the in-plane lattice parameter of the Ta has been measured in all the samples. This anisotropy, which is due to the epitaxy on the sapphire, induces on the surface a selection of one of the two domains of the reconstruction.

  10. Association constants in solutions of lithium salts in butyrolactone and a mixture of propylene carbonate with 1,2-dimethoxyethane (1 : 1), according to conductometric data

    NASA Astrophysics Data System (ADS)

    Chernozhuk, T. V.; Sherstyuk, Yu. S.; Novikov, D. O.; Kalugin, O. N.

    2016-02-01

    A conductometric study is performed with solutions of lithium bis(oxalato)borate (LiBOB) in γ-butyrolactone (γ-BL) at 278.15-388.15 K and lithium bis(trifluoromethylsulfonyl)imide (LiTFSI), LiBOB, and lithium tetrafluoroborate (LiBF4) in mixtures of propylene carbonate and 1,2-dimethoxyethane (PC + 1,2-DME) (1 : 1) at 278.15-348.15 K. Limiting molar electrical conductivities (LMECs) and association constants ( K a) in the studied solutions of electrolytes are determined using the Lee-Wheaton equation. The effect temperature, the nature of the solvent, and the properties of the anion have on the conductivity and interparticle interactions in solutions of lithium salts in γ-BL and PC + 1,2-DME (1 : 1) is established. It was concluded that the studied solutions are characterized by low values of their association constants. It was found that the BOB;- anion destroys the structure of the solvent.The thickness of the dynamic solvation shell of ions (Δ R) remains constant for both solvents over the studied range of temperatures, and Δ R is significantly greater for Li+ than for other ions.

  11. Deuterium transfer from [1,1-2-H] ethanol during metabolism of bile acids and cyclohexanone in the isolated perfused rat liver.

    PubMed

    Cronholm, T; Eriksson, H; Matern, S; Sjövall, J

    1975-05-01

    Deuterium transfer from [1,1-2-H]ethanol (95 atoms % excess) to reducible substrates was studied in the isolated perfused rat liver. The dueterium excess in cyclohexanol formed from cyclohexanone was somewhat lower (49 atoms%) than found under conditions in vivo, and this was also true of the deuterium excess in lithocholic acid formed from 3-oxo-5beta-cholanoic acid. These results may reflect a slower rate of ethanol oxidation in the isolated organ than in vivo. Cycloserine decreased the dueterium transfer to both substrates, whereas addition of lactate and malate resulted in an increased deuterium excess in cyclohexanol and a decreased deuterium excess in lithocholic acid. Addition of heavy water to the perfusion fluid resulted in labelling at C-3 of lithocholic acid formed from 3-oxo-5beta-cholanoic acid, and at C-3, C-4 and C-5 of 3alpha-hydroxy-5alpha-cholanoic acid formed from 3-oxo-4-cholenoic acid. The deuterium excess of hydrogens derived from NADPH (at C-3 and C-5) was approximately the same as that of hydrogen derived directly from water (at C-4). Thus, the hydrogen of NADPH is extensively exchanged with protons of water, which explains the dilution of deuterium with protium during the transfer from [1,1-2-H]ethanol via NADPH to the bile acids. The labelling at C-5 in the reduction of the 4,5-double bond indicates that different pools of NADPH are used for reduction of this double bond and the 3-oxo group, since in a previous study it was shown that deuterium is transferred from [1,1-2-H]ethanol only in the latter reaction. PMID:1140194

  12. Design and construction of a high charge and high current 1-1/2 cell L-Band RF photocathode gun.

    SciTech Connect

    Conde, M. E.; Gai, W.; Konecny, R.; Power, J. G.; Schoessow, P.

    1999-03-26

    The Argonne Wakefield Accelerator has been successfully commissioned and used for conducting wakefield experiments in dielectric loaded structures and plasmas. Although the initial wakefield experiments were successful, higher drive beam quality would substantially improve the wakefield accelerating gradients. In this paper we present a new 1-1/2 cell L-band photocathode RF gun design. This gun will produce 10-100 nC beam with 2-5 ps rms pulse length and normalized emittance less than 100 mm mrad. The final gun design and numerical simulations of the beam dynamics are presented.

  13. Volumetric Properties of the Mixture Dichloromethane CH2Cl2 + C2H2Cl4 1,1,2,2-Tetrachloroethane (VMSD1212, LB4571_V)

    NASA Astrophysics Data System (ADS)

    Cibulka, I.; Fontaine, J.-C.; Sosnkowska-Kehiaian, K.; Kehiaian, H. V.

    This document is part of Subvolume C 'Binary Liquid Systems of Nonelectrolytes III' of Volume 26 'Heats of Mixing, Vapor-Liquid Equilibrium, and Volumetric Properties of Mixtures and Solutions' of Landolt-Börnstein Group IV 'Physical Chemistry'. It contains the Chapter 'Volumetric Properties of the Mixture Dichloromethane CH2Cl2 + C2H2Cl4 1,1,2,2-Tetrachloroethane (VMSD1212, LB4571_V)' providing data by calculation of molar excess volume from low-pressure density measurements at variable mole fraction and constant temperature.

  14. Synthesis of [1,2-3H2]cholecalciferol and metabolism of [4-14C,1,2-3H2]- and [4-14C,1-3H]-cholecalciferol in rachitic rats and chicks

    PubMed Central

    Lawson, D. E. M.; Pelc, B.; Bell, P. A.; Wilson, P. W.; Kodicek, E.

    1971-01-01

    [1,2-3H2]Cholecalciferol has been synthesized with a specific radioactivity of 508mCi/mmol by using tristriphenylphosphinerhodium chloride, the homogeneous hydrogen catalyst. With doses of 125ng (5i.u.) of [4-14C,1-3H2]cholecalciferol the tissue distribution in rachitic rats of cholecalciferol and its metabolites (25-hydroxycholecalciferol and peak P material) was similar to that found in chicken with 500ng doses of the double-labelled vitamin. The only exceptions were rat kidney, with a very high concentration of vitamin D, and rat blood, with a higher proportion of peak P material, containing a substance formed from vitamin D with the loss of hydrogen from C-1. Substance P formed from [4-14C,1,2-3H2]cholecalciferol retained 36% of 3H, the amount expected from its distribution between C-1 and C-2, the 3H at C-1 being lost. 25-Hydroxycholecalciferol does not seem to have any specific intracellular localization within the intestine of rachitic chicks. The 3H-deficient substance P was present in the intestine and bone 1h after a dose of vitamin D and 30min after 25-hydroxycholecalciferol. There was very little 25-hydroxycholecalciferol in intestine at any time-interval, but bone and blood continued to take it up over the 8h experimental period. It is suggested that the intestinal 3H-deficient substance P originates from outside this tissue. The polar metabolite found in blood and which has retained its 3H at C-1 is not a precursor of the intestinal 3H-deficient substance P. PMID:4329870

  15. Kinetics of the phase transition in crystals PbIn1/2Nb1/2O3-PbMg1/3Nb2/3O3- x PbTiO3

    NASA Astrophysics Data System (ADS)

    Kamzina, L. S.; Kulakova, L. A.

    2016-01-01

    The time dependences of the optical transmission, velocity of sound, and elastic constants at room temperature in a number of the [001]-oriented PbIn1/2Nb1/2O3-PbMg1/3Nb2/3O3- x PbTiO3 single crystals with the compositions lying both far from the morphotropic phase boundary and in its vicinity have been investigated. The analysis of the data obtained has been carried out. It has been shown that, in all the studied crystals, phase transitions induced by an electric field occur in two stages: the first stage is an incubation period associated with a small increase in the polarization of a part of the sample being in the glass phase, and the second phase (after the incubation period τ) is a rapid increase in the polarization and the formation of a long-range order. It has been found that the time τ depends on how close is the temperature of measurements to the Vogel-Fulcher temperature T f . The closer is the temperature of measurements to the Vogel-Fulcher temperature T f , the weaker is the electric field required to be applied to the sample in order to induce a ferroelectric phase. It has been demonstrated that the phase state of the studied crystals is unstable, which manifests itself in a strong dependence of the incubation period τ on the time between the annealing of the sample and the beginning of the measurements. The stability of the phase state depends on the PbTiO3 concentration: an increase in the concentration leads to a significant increase in the stability.

  16. 2-pyrazinylnitrene and 4-pyrimidylnitrene. Ring expansion to 1,3,5-triazacyclohepta-1,2,4,6-tetraene and ring opening to (2-Isocyanovinyl)carbodiimide.

    PubMed

    Addicott, Chris; Wong, Ming Wah; Wentrup, Curt

    2002-11-29

    Tetrazolo[1,5-a]pyrazine/2-azidopyrazine 9T/9A undergo photolysis in Ar matrix at cryogenic temperatures to yield 1,3,5-triazacyclohepta-1,2,4,6-tetraene 21 as the first observable intermediate, and 1-cyanoimidazole 11 and (2-isocyanovinyl)carbodiimide 22 as the final products. The latter tautomerizes to 2-(isocyanovinyl)cyanamide 23 on warming to 40 K. The same intermediate 21 and the same final products are obtained on matrix photolysis of the isomeric tetrazolo[1,5-c]pyrimidine/4-azidopyrimidine 24T/24A. These photolysis results as well as those of the previously reported thermal ring contraction of (15)N-labeled 2-pyrazinyl- and 4-pyrimidylnitrenes to 1-cyanoimidazoles can all be rationalized in terms of selective ring opening of 21 or nitrine 10 to a nitrile ylide zwitterion 28 prior to formation of the final products, 11 and 22. The results are supported by high-level ab initio and DFT calculations (CASPT2-CASSCF(6,6), G3(MP2), and B3LYP/6-31+G) of the energies and IR spectra of the intermediates and products. PMID:12444636

  17. New 1-(3-nitrophenyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepines: synthesis and computational study.

    PubMed

    Kosychova, Lidija; Karalius, Antanas; Staniulytė, Zita; Sirutkaitis, Romualdas Aleksas; Palaima, Algirdas; Laurynėnas, Audrius; Anusevičius, Žilvinas

    2015-01-01

    Triazole derivatives constitute an important group of heterocyclic compounds have have been the subject of extensive study in the recent past. These compounds have shown a wide range of biological and pharmacological activities. In this work, new fused tricyclic 1-(3-nitrophenyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]-benzodiazepines have been synthesized by the thermal cyclization of N'-(2,3-dihydro-1H-1,5-benzodiazepin-4-yl)-3-nitrobenzohydrazides. After screening ethanol, toluene and 1-butanol as solvents, butanol-1 was found to be the best choice for the cyclization reaction in order to obtain the highest yields of tricyclic derivatives. The chemical structures of the synthesized compounds were elucidated by the analysis of their IR, 1H- and 13C-NMR spectral data. For tentative rationalization of the reaction processes, the global and local reactivity indices of certain compounds, taking part in the reaction pathway, were assessed by means of quantum mechanical calculations using the conceptual density functional theory (DFT) approach. This work could be useful for the synthesis of new heterocyclic compounds bearing a fused triazole ring. PMID:25822079

  18. Pharmacophore Elucidation and Molecular Docking Studies on 5-Phenyl-1-(3-pyridyl)-1H-1,2,4-triazole-3-carboxylic Acid Derivatives as COX-2 Inhibitors

    PubMed Central

    Lindner, Marc; Sippl, Wolfgang; Radwan, Awwad A.

    2010-01-01

    A set of 5-phenyl-1-(3-pyridyl)-1H-1,2,4-triazole-3-carboxylic acid derivatives (16–32) showing anti-inflammatory activity was analyzed using a three-dimensional qualitative structure-selectivity relationship (3D QSSR) method. The CatalystHipHop approach was used to generate a pharmacophore model for cyclooxygenase-2 (COX-2) inhibitors based on a training set of 15 active inhibitors (1–15). The degree of fitting of the test set compounds (16–32) to the generated hypothetical model revealed a qualitative measure of the more or less selective COX-2 inhibition of these compounds. The results indicate that most derivatives (16, 18, 20–25, and 30–32) are able to effectively satisfy the proposed pharmacophore geometry using energy accessible conformers (Econf < 20 kcal/mol). In addition, the triazole derivatives (16–32) were docked into COX-1 and COX-2 X-ray structures, using the program GOLD. Based on the docking results it is suggested that several of these novel triazole derivatives are active COX inhibitors with a significant preference for COX-2. In principle, this work presents an interesting, comprehensive approach to theoretically predict the mode of action of compounds that showed anti-inflammatory activity in an in vivo model. PMID:21179343

  19. Diffraction of fast H atoms during grazing scattering from an Al2O3(1 1 2¯ 0) surface

    NASA Astrophysics Data System (ADS)

    Busch, M.; Seifert, J.; Meyer, E.; Winter, H.

    2013-12-01

    H atoms with energies up to 1 keV were scattered under a grazing angle of incidence from an Al2O3(1 1 2¯ 0) surface. After preparation of the target by annealing at a temperature of 1700 °C well defined angular distributions for scattered projectiles are observed showing for scattering in the regime of axial channeling rich diffraction patterns. For scattering along the low indexed [1¯ 1 0 0] direction diffraction spots are arranged on a circle which is attributed to full coherence preserved during the collision with the surface. By an azimuthal rotation of the target surface by some degrees Laue circles of higher orders can be observed which is accompanied with a substantial enhancement of resolution for periodicity intervals of the target surface. This is demonstrated by results for the (12 × 4) phase of the Al2O3(1 1 2¯ 0) surface which indicate an overall transfer width for fast atom diffraction of several 100 Å.

  20. Building America Case Study: Project Overcoat: Airtightness Strategies and Impacts for 1-1/2 Story Homes, Minneapolis, Minnesota (Fact Sheet)

    SciTech Connect

    None, None

    2014-11-01

    In this second study on solutions to ice dams in 1-1/2 story homes, five test homes located in both cold and very cold climates were analyzed for air leakage reduction rates following modifications by independent contractors on owner-occupied homes. The reason for choosing this house type was they are very common in our area and very difficult to air seal and insulate effectively. Two projects followed a roof-only Exterior Thermal Moisture Management System (ETMMS) process. One project used an interior-only approach to roof air sealing and insulation. The remaining two projects used a deep energy retrofit approach for whole house (foundation wall, above grade wall, roof) air leakage and heat loss reduction. All were asked to provide information regarding project goals, process, and pre and post-blower door test results. Additional air leakage reduction data was provided by several NorthernSTAR Building America industry partners for interior-applied, roof-only modifications on 1-1/2 story homes. The data represents homes in the general market as well as homes that were part of the state of Minnesota weatherization program. A goal was to compare exterior air sealing methods with interior approaches. This pool of data enabled us to compare air tightness data from over 220 homes using similar air seal methods.

  1. 40 CFR 721.10185 - 1,2-Propanediol, 3-(diethylamino)-, polymers with 5-isocyanato-1- (isocyanatomethyl)-1,3,3...

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ...)-, polymers with 5-isocyanato-1- (isocyanatomethyl)-1,3,3-trimethylcyclohexane, propylene glycol and reduced...- (isocyanatomethyl)-1,3,3-trimethylcyclohexane, propylene glycol and reduced Me esters of reduced polymd. oxidized...)-, polymers with 5-isocyanato-1- (isocyanatomethyl)-1,3,3-trimethylcyclohexane, propylene glycol and...

  2. 40 CFR 721.10185 - 1,2-Propanediol, 3-(diethylamino)-, polymers with 5-isocyanato-1- (isocyanatomethyl)-1,3,3...

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ...)-, polymers with 5-isocyanato-1- (isocyanatomethyl)-1,3,3-trimethylcyclohexane, propylene glycol and reduced...- (isocyanatomethyl)-1,3,3-trimethylcyclohexane, propylene glycol and reduced Me esters of reduced polymd. oxidized...)-, polymers with 5-isocyanato-1- (isocyanatomethyl)-1,3,3-trimethylcyclohexane, propylene glycol and...

  3. 40 CFR 721.10185 - 1,2-Propanediol, 3-(diethylamino)-, polymers with 5-isocyanato-1- (isocyanatomethyl)-1,3,3...

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ...)-, polymers with 5-isocyanato-1- (isocyanatomethyl)-1,3,3-trimethylcyclohexane, propylene glycol and reduced...- (isocyanatomethyl)-1,3,3-trimethylcyclohexane, propylene glycol and reduced Me esters of reduced polymd. oxidized...)-, polymers with 5-isocyanato-1- (isocyanatomethyl)-1,3,3-trimethylcyclohexane, propylene glycol and...

  4. 40 CFR 721.10185 - 1,2-Propanediol, 3-(diethylamino)-, polymers with 5-isocyanato-1- (isocyanatomethyl)-1,3,3...

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ...)-, polymers with 5-isocyanato-1- (isocyanatomethyl)-1,3,3-trimethylcyclohexane, propylene glycol and reduced...- (isocyanatomethyl)-1,3,3-trimethylcyclohexane, propylene glycol and reduced Me esters of reduced polymd. oxidized...)-, polymers with 5-isocyanato-1- (isocyanatomethyl)-1,3,3-trimethylcyclohexane, propylene glycol and...

  5. 40 CFR 721.10185 - 1,2-Propanediol, 3-(diethylamino)-, polymers with 5-isocyanato-1- (isocyanatomethyl)-1,3,3...

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ...)-, polymers with 5-isocyanato-1- (isocyanatomethyl)-1,3,3-trimethylcyclohexane, propylene glycol and reduced...- (isocyanatomethyl)-1,3,3-trimethylcyclohexane, propylene glycol and reduced Me esters of reduced polymd. oxidized...)-, polymers with 5-isocyanato-1- (isocyanatomethyl)-1,3,3-trimethylcyclohexane, propylene glycol and...

  6. 40 CFR 721.10122 - 2-Propenoic acid, 2-methyl-, 1,1′-[2-ethyl-2-[[(2-methyl-1-oxo-2-propen-1-yl)oxy]methyl]- 1,3...

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 40 Protection of Environment 31 2014-07-01 2014-07-01 false 2-Propenoic acid, 2-methyl-, 1,1â²- methyl]- 1,3-propanediyl] ester, polymer with 1,3-butadiene, ethenylbenzene and 2-hydroxyethyl 2-methyl-2-propenoate. 721.10122 Section 721.10122 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) TOXIC SUBSTANCES CONTROL...

  7. Elimination mechanisms of Br{sub 2}{sup +} and Br{sup +} in photodissociation of 1,1- and 1,2-dibromoethylenes using velocity imaging technique

    SciTech Connect

    Hua Linqiang; Zhang Bing; Lee, Wei-Bin; Chao, Meng-Hsuan; Lin, King-Chuen

    2011-05-21

    Elimination pathways of the Br{sub 2}{sup +} and Br{sup +} ionic fragments in photodissociation of 1,2- and 1,1-dibromoethylenes (C{sub 2}H{sub 2}Br{sub 2}) at 233 nm are investigated using time-of-flight mass spectrometer equipped with velocity ion imaging. The Br{sub 2}{sup +} fragments are verified not to stem from ionization of neutral Br{sub 2}, that is a dissociation channel of dibromoethylenes reported previously. Instead, they are produced from dissociative ionization of dibromoethylene isomers. That is, C{sub 2}H{sub 2}Br{sub 2} is first ionized by absorbing two photons, followed by the dissociation scheme, C{sub 2}H{sub 2}Br{sub 2}{sup +}+ hv{yields}Br{sub 2}{sup +}+ C{sub 2}H{sub 2}. 1,2-C{sub 2}H{sub 2}Br{sub 2} gives rise to a bright Br{sub 2}{sup +} image with anisotropy parameter of -0.5 {+-} 0.1; the fragment may recoil at an angle of {approx}66 deg. with respect to the C = C bond axis. However, this channel is relatively slow in 1,1-C{sub 2}H{sub 2}Br{sub 2} such that a weak Br{sub 2}{sup +} image is acquired with anisotropy parameter equal to zero, indicative of an isotropic recoil fragment distribution. It is more complicated to understand the formation mechanisms of Br{sup +}. Three routes are proposed for dissociation of 1,2-C{sub 2}H{sub 2}Br{sub 2}, including (a) ionization of Br that is eliminated from C{sub 2}H{sub 2}Br{sub 2} by absorbing one photon, (b) dissociation from C{sub 2}H{sub 2}Br{sub 2}{sup +} by absorbing two more photons, and (c) dissociation of Br{sub 2}{sup +}. Each pathway requires four photons to release one Br{sup +}, in contrast to the Br{sub 2}{sup +} formation that involves a three-photon process. As for 1,1-C{sub 2}H{sub 2}Br{sub 2}, the first two pathways are the same, but the third one is too weak to be detected.

  8. 1-(2-Hydroxy-5-methylphenyl)-3-phenyl-1,3-propanedione Induces G1 Cell Cycle Arrest and Autophagy in HeLa Cervical Cancer Cells

    PubMed Central

    Tsai, Jie-Heng; Hsu, Li-Sung; Huang, Hsiu-Chen; Lin, Chih-Li; Pan, Min-Hsiung; Hong, Hui-Mei; Chen, Wei-Jen

    2016-01-01

    The natural agent, 1-(2-hydroxy-5-methylphenyl)-3-phenyl-1,3-propanedione (HMDB), has been reported to have growth inhibitory effects on several human cancer cells. However, the role of HMDB in cervical cancer remains unclear. Herein, we found that HMDB dose- and time-dependently inhibited growth of HeLa cervical cancer cells, accompanied with G1 cell cycle arrest. HMDB decreased protein expression of cyclins D1/D3/E and cyclin-dependent kinases (CDKs) 2/4/6 and reciprocally increased mRNA and protein levels of CDK inhibitors (p15, p16, p21, and p27), thereby leading to the accumulation of hypophosphorylated retinoblastoma (Rb) protein. HMDB also triggered the accumulation of acidic vesicles and formation of microtubule-associated protein-light chain 3 (LC3), followed by increased expression of LC3 and Beclin-1 and decreased expression of p62, suggesting that HMDB triggered autophagy in HeLa cells. Meanwhile, suppression of the expression of survivin and Bcl-2 implied that HMDB-induced autophagy is tightly linked to apoptosis. Exploring the action mechanism, HMDB induced autophagy via the modulation of AMP-activated protein kinase (AMPK) and mTOR signaling pathway rather than the class III phosphatidylinositol 3-kinase pathway. These results suggest that HMDB inhibits HeLa cell growth by eliciting a G1 arrest through modulation of G1 cell cycle regulators and by concomitantly inducing autophagy through the mediation of AMPK-mTOR and Akt-mTOR pathways, and may be a promising antitumor agent against cervical cancer. PMID:27527160

  9. 1-(2-Hydroxy-5-methylphenyl)-3-phenyl-1,3-propanedione Induces G1 Cell Cycle Arrest and Autophagy in HeLa Cervical Cancer Cells.

    PubMed

    Tsai, Jie-Heng; Hsu, Li-Sung; Huang, Hsiu-Chen; Lin, Chih-Li; Pan, Min-Hsiung; Hong, Hui-Mei; Chen, Wei-Jen

    2016-01-01

    The natural agent, 1-(2-hydroxy-5-methylphenyl)-3-phenyl-1,3-propanedione (HMDB), has been reported to have growth inhibitory effects on several human cancer cells. However, the role of HMDB in cervical cancer remains unclear. Herein, we found that HMDB dose- and time-dependently inhibited growth of HeLa cervical cancer cells, accompanied with G1 cell cycle arrest. HMDB decreased protein expression of cyclins D1/D3/E and cyclin-dependent kinases (CDKs) 2/4/6 and reciprocally increased mRNA and protein levels of CDK inhibitors (p15, p16, p21, and p27), thereby leading to the accumulation of hypophosphorylated retinoblastoma (Rb) protein. HMDB also triggered the accumulation of acidic vesicles and formation of microtubule-associated protein-light chain 3 (LC3), followed by increased expression of LC3 and Beclin-1 and decreased expression of p62, suggesting that HMDB triggered autophagy in HeLa cells. Meanwhile, suppression of the expression of survivin and Bcl-2 implied that HMDB-induced autophagy is tightly linked to apoptosis. Exploring the action mechanism, HMDB induced autophagy via the modulation of AMP-activated protein kinase (AMPK) and mTOR signaling pathway rather than the class III phosphatidylinositol 3-kinase pathway. These results suggest that HMDB inhibits HeLa cell growth by eliciting a G1 arrest through modulation of G1 cell cycle regulators and by concomitantly inducing autophagy through the mediation of AMPK-mTOR and Akt-mTOR pathways, and may be a promising antitumor agent against cervical cancer. PMID:27527160

  10. Synthesis, spectroscopic, thermal and electrical conductivity studies of three charge transfer complexes formed between 1,3-di[( E)-1-(2-hydroxyphenyl)methylideneamino]-2-propanol Schiff base and different acceptors

    NASA Astrophysics Data System (ADS)

    Refat, Moamen S.; Ibrahim, Mohamed M.; Moussa, Mohamed A. A.

    2012-01-01

    Charge-transfer complexes (CTC) resulting from interactions of 1,3-di[( E)-1-(2-hydroxyphenyl) methylideneamino]-2-propanol Schiff base with some acceptors such as iodine (I2), bromine (Br2), and picric acid (PiA) have been isolated in the solid state in a chloroform solvent at room temperature. Based on elemental analysis, UV-Vis, infrared, and 1H NMR spectra, and thermogravimetric analysis (TG/DTG) of the solid CTC, [(Schiff)(I2)] (1), [(Schiff)(Br2)] complexes with a ratio of 1:1 and [(Schiff)(PiA)3] complexes with 1:3 have been prepared. In the picric acid complex, infrared and 1H NMR spectroscopic data indicate that the charge-transfer interaction is associated with a hydrogen bonding, whereas the iodine and bromine complexes were interpreted in terms of the formation of dative ion pairs [Schiff+, I{2/•-}] and [Schiff+, Br{2/•-}], respectively. Kinetic parameters were obtained for each stage of thermal degradation of the CT complexes using Coats-Redfern and Horowitz-Metzger methods. DC electrical properties as a function of temperature of these charge transfer complexes have been studied.

  11. 1+1+2 electromagnetic perturbations on non-vacuum LRS class II spacetimes: decoupling scalar and 2-vector harmonic amplitudes

    NASA Astrophysics Data System (ADS)

    Burston, R. B.

    2008-04-01

    We use the covariant and gauge-invariant 1+1+2 formalism of Clarkson and Barrett [1] to analyze electromagnetic (EM) perturbations on non-vacuum locally rotationally symmetric (LRS) class II spacetimes. Ultimately, we show how to derive six real decoupled equations governing the total of six EM scalar and 2-vector harmonic amplitudes. Four of these are new, and result from expanding the complex EM 2-vector which we defined in [2] in terms of EM 2-vector harmonic amplitudes. We are then able to show that there are four precise combinations of the amplitudes that decouple, two of these are polar perturbations whereas the remaining two are axial. The remaining two decoupled equations are the generalized Regge Wheeler equations which were developed previously in [3], and these govern the two EM scalar harmonic amplitudes. However, our analysis generalizes this by including a full description and classification of energy momentum sources, such as charges and currents.

  12. Determination of the Azimuthal Asymmetry of Deuteron Photodisintegration in the Energy Region Eγ = 1.1 - 2.3 GeV

    SciTech Connect

    Zachariou, Nicholas

    2012-05-20

    Deuteron photodisintegration is a benchmark process for the investigation of the role of quarks and gluons in nuclei. Existing theoretical models of this process describe the available cross sections with the same degree of success. Therefore, spin-dependent observables are crucial for a better understanding of the underlying dynamical mechanisms. However, data on the induced polarization (P y), along with the polarization transfers (Cx and Cz ), have been shown to be insensitive to differences between theoretical models. On the other hand, the beam-spin asymmetry {Sigma} is predicted to have a large sensitivity and is expected to help in identifying the energy at which the transition from the hadronic to the quark-gluon picture of the deuteron takes place. Here, the work done to determine the experimental values of the beam-spin asymmetry in deuteron photodisintegration for photon energies between 1.1 - 2.3 GeV is presented. The data were taken with the CLAS at the Thomas Jefferson National Accelerator Facility during the g13 experiment. Photons with linear polarization of ~80% were produced using the coherent bremsstrahlung facility in Hall B. The work done by the author to calibrate a specific detector system, select deuteron photodisintegration events, study the degree of photon polarization, and finally determine the azimuthal asymmetry and any systematic uncertainties associate with it, is comprehensively explained. This work shows that the collected data provide the kinematic coverage and statistics to test the available QCD-based models. The results of this study show that the available theoretical models in their current state do not adequately predict the azimuthal asymmetry in the energy region 1.1 - 2.3 GeV.

  13. Effect of Fe(III) on 1,1,2,2-tetrachloroethane degradation and vinyl chloride accumulation in wetland sediments of the Aberdeen proving ground

    USGS Publications Warehouse

    Jones, E.J.P.; Voytek, M.A.; Lorah, M.M.

    2004-01-01

    1,1,2,2-Tetrachloroethane (TeCA) contaminated groundwater at the Aberdeen Proving Ground discharges through an anaerobic wetland in West Branch Canal Creek, MD, where dechlorination occurred. Two microbially mediated pathways, dichloroelimination and hydrogenolysis, account for most of the TeCA degradation at this site. The dichloroelimination pathways led to the formation of vinyl chloride (VC), a recalcitrant carcinogen of great concern. The effect of adding Fe(III) to TeCA-amended microcosms of wetland sediment was studied. Differences were identified in the TeCA degradation pathway between microcosms treated with amorphous ferric oxyhydroxide (AFO-treated) and untreated (no AFO) microcosms. TeCA degradation was accompanied by a lower accumulation of VC in AFO-treated microcosms than no AFO microcosms. The microcosm incubations and subsequent experiments with the microcosm materials showed that AFO treatment resulted in lower production of VC by shifting TeCA degradation from dichloroelimination pathways to production of a greater proportion of chlorinated ethane products, and decreasing the microbial capability to produce VC from 1,2-dichloroethylene. VC degradation was not stimulated in the presence of Fe(III). Rather, VC degradation occurred readily under methanogenic conditions and was inhibited under Fe(III)-reducing conditions.

  14. Regio- and Stereoselective 1,3-Dipolar Cycloaddition of Cyclic Azomethine Imines to Platinum(IV)-Bound Nitriles Giving Δ(2)-1,2,4-Triazoline Species.

    PubMed

    Smirnov, Andrey S; Kritchenkov, Andreii S; Bokach, Nadezhda A; Kuznetsov, Maxim L; Selivanov, Stanislav I; Gurzhiy, Vladislav V; Roodt, Andreas; Kukushkin, Vadim Yu

    2015-11-16

    The complex trans-[PtCl4(EtCN)2] (14) reacts smoothly at 25 °C with the stable cyclic azomethine imines R(1)CH═N(a)NC(O)CH(NHC(O)C6H4R(3))C(b)H(C6H4R(2))((a-b)) [R(1)/R(2)/R(3) = p-Me/H/H (8); p-Me/p-Me/H (9); p-Me/p-MeO/H (10); p-Me/p-Cl/p-Cl (11); p-MeO/p-Me/H (12); p-MeO/p-Cl/m-Me (13)], and the reaction proceeds as stereoselective 1,3-dipolar cycloaddition to one of the EtCN ligands accomplishing the monocycloadducts trans-[PtCl4(EtCN){N(a)═C(Et)N(b)C(O)CH(NHC(O)C6H4R(3))CH(C6H4R(2))N(c)C(d)HR(1)}])((a-d;b-c)) [R(1)/R(2)/R(3) = p-Me/H/H (15); p-Me/p-Me/H (16); p-Me/p-MeO/H (17); p-Me/p-Cl/p-Cl (18); p-MeO/p-Me/H (19); p-MeO/p-Cl/m-Me (20)]. Inspection of the obtained and literature data indicate that the cycloaddition of the azomethine imines to the C≡N bonds of HCN and of Pt(IV)-bound EtCN has different regioselectivity leading to Δ(2)-1,2,3-triazolines and Δ(2)-1,2,4-triazolines, respectively. Platinum(II) species trans-[PtCl2(EtCN){N(a)═C(Et)N(b)C(O)CH(NHC(O)C6H4R(3))CH(C6H4R(2))N(c)C(d)HR(1)}]((a-d;b-c)) [R(1)/R(2)/R(3) = p-Me/H/H (21); p-Me/p-Me/H (22); p-Me/p-MeO/H (23); p-Me/p-Cl/p-Cl (24); p-MeO/p-Me/H (25); p-MeO/p-Cl/m-Me (26)] were obtained by a one-pot procedure from 14 and 8-13 followed by addition of the phosphorus ylide Ph3P═CHCO2Me. Δ(2)-1,2,4-Triazolines N(a)═C(Et)N(b)C(O)CH(NHC(O)C6H4R(3))CH(C6H4R(2))N(c)C(d)HR(1(a-d;b-c)) [R(1)/R(2)/R(3) = p-Me/H/H (27); p-Me/p-Me/H (28); p-Me/p-MeO/H (29); p-Me/p-Cl/p-Cl (30); p-MeO/p-Me/H (31); p-MeO/p-Cl/m-Me (32)] were liberated from 21-26 by the treatment with bis(diphenylphosphyno)ethane (dppe). Platinum(II) complexes 21-26 were characterized by elemental analyses (C, H, N), high-resolution electrospray ionization mass spectrometry (ESI-MS), and IR and (1)H and (13)C{(1)H} NMR spectroscopies and single crystal X-ray diffraction in the solid state for 25·CH3OH, 26·(CHCl3)0.84. The structure of 26 was also determined by COSY-90 and NOESY NMR methods in solution. Quantitative evaluation

  15. A Palladium-Catalyzed Method for the Synthesis of 2-(α-Styryl)-2,3-dihydroquinazolin-4-ones and 3-(α-Styryl)-3,4-dihydro-1,2,4-benzothiadiazine-1,1-dioxide: Access to 2-(α-Styryl)quinazolin-4(3H)-ones and 3-(α-Styryl)-1,2,4-benzothiadiazine-1,1-dioxides.

    PubMed

    Kundu, Priyanka; Mondal, Amrita; Chowdhury, Chinmay

    2016-08-01

    An efficient synthesis of 2-(α-styryl)-2,3-dihydroquinazolin-4-ones and 3-(α-styryl)-3,4-dihydro-1,2,4-benzothiadiazine-1,1-dioxides has been achieved in 39-94% yield through palladium-catalyzed cyclocondensation of aryl/vinyl iodides with allenamides 13-15 and 22, respectively. Base treatment of the N-tosylated products provides an easy access to 2-(α-styryl)quinazolin-4(3H)-ones and 3-(α-styryl)-1,2,4-benzothiadiazine-1,1-dioxides, hitherto unknown heterocycles. The method has been tested with phenyl substituted allenamides, applied for bis-heteroannulation, and used in the preparation of analogues of the natural product Luotonin F. PMID:27454621

  16. Degradation of 1,1,2,2-tetrachloroethane and accumulation of vinyl chloride in wetland sediment microcosms and in situ porewater: Biogeochemical controls and associations with microbial communities

    USGS Publications Warehouse

    Lorah, M.M.; Voytek, M.A.

    2004-01-01

    The biodegradation pathways of 1,1,2,2-tetrachloroethane (TeCA) and 1,1,2-trichloroethane (112TCA) and the associated microbial communities in anaerobic wetland sediments were evaluated using concurrent geochemical and genetic analyses over time in laboratory microcosm experiments. Experimental results were compared to in situ porewater data in the wetland to better understand the factors controlling daughter product distributions in a chlorinated solvent plume discharging to a freshwater tidal wetland at Aberdeen Proving Ground, Maryland. Microcosms constructed with wetland sediment from two sites showed little difference in the initial degradation steps of TeCA, which included simultaneous hydrogenolysis to 112TCA and dichloroelimination to 1,2-dichloroethene (12DCE). The microcosms from the two sites showed a substantial difference, however, in the relative dominance of subsequent dichloroelimination of 112TCA. A greater dominance of 112TCA dichloroelimination in microcosms constructed with sediment that was initially iron-reducing and subsequently simultaneously iron-reducing and methanogenic caused approximately twice as much vinyl chloride (VC) production as microcosms constructed with sediment that was methanogenic only throughout the incubation. The microcosms with higher VC production also showed substantially more rapid VC degradation. Field measurements of redox-sensitive constituents, TeCA, and its anaerobic degradation products along flowpaths in the wetland porewater also showed greater production and degradation of VC with concurrent methanogenesis and iron reduction. Molecular fingerprinting indicated that bacterial species [represented by a peak at a fragment size of 198 base pairs (bp) by MnlI digest] are associated with VC production from 112TCA dichloroelimination, whereas methanogens (190 and 307 bp) from the Methanococcales or Methanobacteriales family are associated with VC production from 12DCE hydrogenolysis. Acetate-utilizing methanogens

  17. Degradation of 1,1,2,2-tetrachloroethane and accumulation of vinyl chloride in wetland sediment microcosms and in situ porewater: biogeochemical controls and associations with microbial communities

    NASA Astrophysics Data System (ADS)

    Lorah, Michelle M.; Voytek, Mary A.

    2004-05-01

    The biodegradation pathways of 1,1,2,2-tetrachloroethane (TeCA) and 1,1,2-trichloroethane (112TCA) and the associated microbial communities in anaerobic wetland sediments were evaluated using concurrent geochemical and genetic analyses over time in laboratory microcosm experiments. Experimental results were compared to in situ porewater data in the wetland to better understand the factors controlling daughter product distributions in a chlorinated solvent plume discharging to a freshwater tidal wetland at Aberdeen Proving Ground, Maryland. Microcosms constructed with wetland sediment from two sites showed little difference in the initial degradation steps of TeCA, which included simultaneous hydrogenolysis to 112TCA and dichloroelimination to 1,2-dichloroethene (12DCE). The microcosms from the two sites showed a substantial difference, however, in the relative dominance of subsequent dichloroelimination of 112TCA. A greater dominance of 112TCA dichloroelimination in microcosms constructed with sediment that was initially iron-reducing and subsequently simultaneously iron-reducing and methanogenic caused approximately twice as much vinyl chloride (VC) production as microcosms constructed with sediment that was methanogenic only throughout the incubation. The microcosms with higher VC production also showed substantially more rapid VC degradation. Field measurements of redox-sensitive constituents, TeCA, and its anaerobic degradation products along flowpaths in the wetland porewater also showed greater production and degradation of VC with concurrent methanogenesis and iron reduction. Molecular fingerprinting indicated that bacterial species [represented by a peak at a fragment size of 198 base pairs (bp) by MnlI digest] are associated with VC production from 112TCA dichloroelimination, whereas methanogens (190 and 307 bp) from the Methanococcales or Methanobacteriales family are associated with VC production from 12DCE hydrogenolysis. Acetate-utilizing methanogens

  18. HTR-PROTEUS Pebble Bed Experimental Program Cores 1, 1A, 2, and 3: Hexagonal Close Packing with a 1:2 Moderator-to-Fuel Pebble Ratio

    SciTech Connect

    John D. Bess; Barbara H. Dolphin; James W. Sterbentz; Luka Snoj; Igor Lengar; Oliver Köberl

    2012-03-01

    In its deployment as a pebble bed reactor (PBR) critical facility from 1992 to 1996, the PROTEUS facility was designated as HTR-PROTEUS. This experimental program was performed as part of an International Atomic Energy Agency (IAEA) Coordinated Research Project (CRP) on the Validation of Safety Related Physics Calculations for Low Enriched HTGRs. Within this project, critical experiments were conducted for graphite moderated LEU systems to determine core reactivity, flux and power profiles, reaction-rate ratios, the worth of control rods, both in-core and reflector based, the worth of burnable poisons, kinetic parameters, and the effects of moisture ingress on these parameters. Four benchmark experiments were evaluated in this report: Cores 1, 1A, 2, and 3. These core configurations represent the hexagonal close packing (HCP) configurations of the HTR-PROTEUS experiment with a moderator-to-fuel pebble ratio of 1:2. Core 1 represents the only configuration utilizing ZEBRA control rods. Cores 1A, 2, and 3 use withdrawable, hollow, stainless steel control rods. Cores 1 and 1A are similar except for the use of different control rods; Core 1A also has one less layer of pebbles (21 layers instead of 22). Core 2 retains the first 16 layers of pebbles from Cores 1 and 1A and has 16 layers of moderator pebbles stacked above the fueled layers. Core 3 retains the first 17 layers of pebbles but has polyethylene rods inserted between pebbles to simulate water ingress. The additional partial pebble layer (layer 18) for Core 3 was not included as it was used for core operations and not the reported critical configuration. Cores 1, 1A, 2, and 3 were determined to be acceptable benchmark experiments.

  19. HTR-PROTEUS Pebble Bed Experimental Program Cores 1, 1A, 2, and 3: Hexagonal Close Packing with a 1:2 Moderator-to-Fuel Pebble Ratio

    SciTech Connect

    John D. Bess; Barbara H. Dolphin; James W. Sterbentz; Luka Snoj; Igor Lengar; Oliver Köberl

    2013-03-01

    In its deployment as a pebble bed reactor (PBR) critical facility from 1992 to 1996, the PROTEUS facility was designated as HTR-PROTEUS. This experimental program was performed as part of an International Atomic Energy Agency (IAEA) Coordinated Research Project (CRP) on the Validation of Safety Related Physics Calculations for Low Enriched HTGRs. Within this project, critical experiments were conducted for graphite moderated LEU systems to determine core reactivity, flux and power profiles, reaction-rate ratios, the worth of control rods, both in-core and reflector based, the worth of burnable poisons, kinetic parameters, and the effects of moisture ingress on these parameters. Four benchmark experiments were evaluated in this report: Cores 1, 1A, 2, and 3. These core configurations represent the hexagonal close packing (HCP) configurations of the HTR-PROTEUS experiment with a moderator-to-fuel pebble ratio of 1:2. Core 1 represents the only configuration utilizing ZEBRA control rods. Cores 1A, 2, and 3 use withdrawable, hollow, stainless steel control rods. Cores 1 and 1A are similar except for the use of different control rods; Core 1A also has one less layer of pebbles (21 layers instead of 22). Core 2 retains the first 16 layers of pebbles from Cores 1 and 1A and has 16 layers of moderator pebbles stacked above the fueled layers. Core 3 retains the first 17 layers of pebbles but has polyethylene rods inserted between pebbles to simulate water ingress. The additional partial pebble layer (layer 18) for Core 3 was not included as it was used for core operations and not the reported critical configuration. Cores 1, 1A, 2, and 3 were determined to be acceptable benchmark experiments.

  20. Theoretical prediction of nuclear magnetic shieldings and indirect spin-spin coupling constants in 1,1-, cis-, and trans-1,2-difluoroethylenes

    SciTech Connect

    Nozirov, Farhod E-mail: farhod.nozirov@gmail.com; Stachów, Michał; Kupka, Teobald E-mail: farhod.nozirov@gmail.com

    2014-04-14

    A theoretical prediction of nuclear magnetic shieldings and indirect spin-spin coupling constants in 1,1-, cis- and trans-1,2-difluoroethylenes is reported. The results obtained using density functional theory (DFT) combined with large basis sets and gauge-independent atomic orbital calculations were critically compared with experiment and conventional, higher level correlated electronic structure methods. Accurate structural, vibrational, and NMR parameters of difluoroethylenes were obtained using several density functionals combined with dedicated basis sets. B3LYP/6-311++G(3df,2pd) optimized structures of difluoroethylenes closely reproduced experimental geometries and earlier reported benchmark coupled cluster results, while BLYP/6-311++G(3df,2pd) produced accurate harmonic vibrational frequencies. The most accurate vibrations were obtained using B3LYP/6-311++G(3df,2pd) with correction for anharmonicity. Becke half and half (BHandH) density functional predicted more accurate {sup 19}F isotropic shieldings and van Voorhis and Scuseria's τ-dependent gradient-corrected correlation functional yielded better carbon shieldings than B3LYP. A surprisingly good performance of Hartree-Fock (HF) method in predicting nuclear shieldings in these molecules was observed. Inclusion of zero-point vibrational correction markedly improved agreement with experiment for nuclear shieldings calculated by HF, MP2, CCSD, and CCSD(T) methods but worsened the DFT results. The threefold improvement in accuracy when predicting {sup 2}J(FF) in 1,1-difluoroethylene for BHandH density functional compared to B3LYP was observed (the deviations from experiment were −46 vs. −115 Hz)

  1. The interplay of solvation, molecular conformation and supramolecular assembly in 1,1'-({[(ethane-1,2-diyl)dioxy](1,2-phenylene)}bis(methanylylidene))bis(thiosemicarbazide) and its N,N-dimethylformamide disolvate.

    PubMed

    Mohamed, Shaaban K; Younes, Sabry H H; Abdel-Raheem, Eman M M; Mague, Joel T; Akkurt, Mehmet; Glidewell, Christopher

    2015-11-01

    The wide diversity of applications of thiosemicarbazones and bis(thiosemicarbazones) has seen them used as anticancer and antitubercular agents, and as ligands in metal complexes designed to act as site-specific radiopharmaceuticals. Molecules of 1,1'-({[(ethane-1,2-diyl)dioxy](1,2-phenylene)}bis(methanylylidene))bis(thiosemicarbazide) {alternative name: 2,2'-[ethane-1,2-diylbis(oxy)]dibenzaldehyde bis(thiosemicarbazide)}, C18H20N6O2S2, (I), lie across twofold rotation axes in the space group C2/c, with an O-C-C-O torsion angle of -59.62 (13)° and a trans-planar arrangement of the thiosemicarbazide fragments relative to the adjacent aryl rings. The molecules of (I) are linked by N-H...S hydrogen bonds to form sheets containing R(2)4(38) rings and two types of R(2)2(8) ring. In the N,N-dimethylformamide disolvate, C18H20N6O2S2·2C3H7NO, (II), the independent molecular components all lie in general positions, but one of the solvent molecules is disordered over two sets of atomic sites having occupancies of 0.839 (3) and 0.161 (3). The O-C-C-O torsion angle in the ArOCH2CH2OAr component is -75.91 (14)° and the independent thiosemicarbazide fragments both adopt a cis-planar arrangement relative to the adjacent aryl rings. The ArOCH2CH2OAr components in (II) are linked by N-H...S hydrogen bonds to form deeply puckered sheets containing R(2)2(8), R(2)4(8) and two types of R(2)2(38) rings, and which contain cavities which accommodate all of the solvent molecules in the interior of the sheets. Comparisons are made with some related compounds. PMID:26524167

  2. 14 CFR 420.69 - Separation distance requirements for co-location of division 1.1 and 1.3 explosives with liquid...

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... explosive equivalent weight of the liquid propellants by following § 420.67(c); (2) Add the explosive equivalent weight of the liquid propellants and the net explosive weight of division 1.1 explosives to... the explosive equivalent weight of the liquid propellants by following § 420.67(c); (ii) Add to...

  3. 14 CFR 420.69 - Separation distance requirements for co-location of division 1.1 and 1.3 explosives with liquid...

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... explosive equivalent weight of the liquid propellants by following § 420.67(c); (2) Add the explosive equivalent weight of the liquid propellants and the net explosive weight of division 1.1 explosives to... the explosive equivalent weight of the liquid propellants by following § 420.67(c); (ii) Add to...

  4. Stability and cellular studies of [rac-1,2-bis(4-fluorophenyl)-ethylenediamine][cyclobutane-1,1- dicarboxylato]platinum(II), a novel, highly active carboplatin derivative.

    PubMed

    Gust, R; Schnurr, B; Krauser, R; Bernhardt, G; Koch, M; Schmid, B; Hummel, E; Schönenberger, H

    1998-01-01

    The synthesis of the diastereomeric [1,2-bis(4-fluorophenyl)ethylenediamine][cyclobutane-1, 1-dicarboxylato]platinum(II) complexes, rac- and meso-4F-Pt(CBDC), the evaluation of their structures, their tumor-inhibiting properties and their stability in physiological environment are described (reference complexes: the dichloro- and sulfatoplatinum(II) analogues, carboplatin and cisplatin). The most interesting diastereomer, rac-4F-Pt(CBDC), equals cisplatin and surpasses carboplatin in its effect on human breast cancer cell lines (MCF-7 and MDA-MB-231). Rac-4F-Pt(CBDC) is largely insensitive against attack of nucleophiles e.g. Cl-, a prerequisite for sufficient stability in vivo and for fewer side effects. In accordance with this, in vitro studies on the binding of rac-4F-Pt(CBDC) to albumin, the main plasma protein, show that the free, non-protein-bound fraction is relatively high, coming close to that of carboplatin. These properties are of importance for the transferability of the promising effects found in the cell culture experiments to in vivo conditions. The distinctly better anti-breast cancer activity of rac-4F-Pt(CBDC) than of carboplatin has been attributed to its ability to accumulate in the tumor cells. The human ovarian cancer cell line NIH-OVCAR-3 is also strongly inhibited by rac-4F-Pt(CBDC). PMID:9860287

  5. Measurements of the vapor-liquid coexistence curve in the critical region and the critical parameters of 1,1,2,2,-tetrafluoroethane

    SciTech Connect

    Tatoh, Jun; Kuwabara, Shigeo; Sata, Haruki; Watanabe, Koichi . Dept. of Mechanical Engineering)

    1993-01-01

    The vapor-liquid coexistence curve in the critical region of 1,1,2,2-tetrafluoroethane (HFC-134) was measured by a visual observation of the meniscus in an optical cell. Eighteen saturated liquid densities and 10 saturated vapor densities have been obtained in a temperature range from 364 K to the critical temperature, corresponding to a density range from 243 to 1001 kg/m[sup 3]. The experimental uncertainties of temperature and density measurements are estimated to be within [plus minus]10 mK and between [plus minus]0.11% and [plus minus]0.44%, respectively. Not only the level where the meniscus disappeared but also the intensity of the critical opalescence was considered in the determination of the critical temperature and density being 391.74 [plus minus] 0.02 K (ITS-90) and 536 [plus minus] 2 kg/m[sup 3], respectively. The critical exponent of the power law, [beta], was also determined as 0.347 [plus minus] 0.002. A saturated vapor-liquid density correlation has been developed on the basis of the present measurements.

  6. Ground-state phase diagram and magnetization process of the exactly solved mixed spin-(1,1/2) Ising diamond chain

    NASA Astrophysics Data System (ADS)

    Lisnyi, Bohdan; Strečka, Jozef

    2013-11-01

    The ground state and magnetization process of the mixed spin-(1,1/2) Ising diamond chain are exactly solved by employing the generalized decoration-iteration mapping transformation and the transfer-matrix method. The decoration-iteration transformation is first used in order to establish a rigorous mapping equivalence with the corresponding spin-1 Blume-Emery-Griffiths chain in a non-zero magnetic field, which is subsequently exactly treated within the framework of the transfer-matrix technique. It is shown that the ground-state phase diagram includes just four different ground states and the low-temperature magnetization curve may exhibit an intermediate plateau precisely at one half of the saturation magnetization. Our rigorous results disprove recent Monte Carlo simulations of Xin et al. [Z. Xin, S. Chen, C. Zhang, J. Magn. Magn. Mater. 324 (2012) 3704], which imply an existence of the other magnetization plateaus at 0.283 and 0.426 of the saturation magnetization.

  7. Discovery of a trans-Dichloroethene-Respiring Dehalogenimonas Species in the 1,1,2,2-Tetrachloroethane-Dechlorinating WBC-2 Consortium

    PubMed Central

    Manchester, Marie J.; Hug, Laura A.; Zarek, Matt; Zila, Anna

    2012-01-01

    The WBC-2 consortium is an organohalide-respiring anaerobic microbial enrichment culture capable of dechlorinating 1,1,2,2-tetrachloroethane (TeCA) to ethene. In the WBC-2 culture, TeCA is first transformed to trans-dichloroethene (tDCE) by dichloroelimination; tDCE is subsequently transformed to vinyl chloride (VC) and then to ethene by hydrogenolysis. Analysis of 16S rRNA gene clone libraries from culture DNA revealed sequences from three putative dechlorinating organisms belonging to Dehalococcoides, Dehalobacter, and Dehalogenimonas genera. Quantitative PCR primers were designed for each of these sequences, and their abundance was quantified in enrichment cultures over time. These data revealed that complete dechlorination of TeCA to ethene involves all three organisms. Dehalobacter spp. grew during the dihaloelimination of TeCA to tDCE, while Dehalococcoides and Dehalogenimonas spp. grew during hydrogenolysis of tDCE to ethene. This is the first time a genus other than Dehalococcoides has been implicated in dechlorination of tDCE to VC. PMID:22635995

  8. 1-[(1,3-Dithio­lan-2-yl)meth­yl]-6-methyl-8-nitro-1,2,3,5,6,7-hexa­hydro­imidazo[1,2-c]pyrimidine

    PubMed Central

    Tian, Zhongzhen; Dong, Haijun; Li, Dongmei; Wang, Gaolei

    2010-01-01

    In the title compound, C11H18N4O2S2, the dithiol­ane ring displays an envelope conformation, the tetra­hydro­pyrimidine ring has a conformation that is between half-chair and screw-boat, and the imidazole ring is essentially planar (r.m.s. deviation = 0.0017 Å). No significant directional inter­molecular inter­actions are present in the structure. PMID:21588676

  9. Crystal engineering using bisphenols and trisphenols. Complexes with 1,10-phenanthroline: hydrogen-bonded chains in adducts with 4,4'-biphenol (1/1) and 4,4'-sulfonyldiphenol (2/3), pi-pi stacked chains in the (1/2) adduct with 4,4'-thiodiphenol, and pairwise-interwoven nets in 1,1,1-tris(4-hydroxyphenyl)ethane-1,10-phenanthroline-methanol (1/1/1).

    PubMed

    Ferguson; Glidewell; Lavender

    1999-08-01

    In 4,4'-biphenol-1,10-phenanthroline (1/1) [systematic name: 4,4'-biphenyldiol-1,10-phenanthroline (1/1)] the diphenol molecules lie across centres of inversion and the phenanthroline molecules lie across twofold rotation axes; the phenanthroline molecules act as chain-building units and the molecular components are linked into steeply zigzag C(16) chains parallel to [101] by means of O-H.N hydrogen bonds. In the structure of 4,4'-thiodiphenol-1,10-phenanthroline (1/2) the phenanthroline molecules act as chain-terminating units; the supramolecular aggregation is finite, with the bisphenol linked to each phenanthroline molecule by means of a single O-H.N hydrogen bond. pi-pi stacking interactions between the phenanthroline molecules in neighbouring hydrogen-bonded aggregates serve to link these aggregates into a continuous two-dimensional array. The phenanthroline molecules in 4,4'-sulfonyldiphenol-1,10-phenanthroline (2/3) play two roles: molecules in general positions act as chain-terminating units and are linked to the sulfonyldiphenol molecules by means of three-centre O-H.(N)(2) hydrogen bonds, while those lying across twofold rotation axes act as chain builders and are linked to two different sulfonyldiphenol molecules by means of a two-centre O-H.N hydrogen bond in each case; the resulting U-shaped five-component aggregates are further linked by C-H.O=S hydrogen bonds into a C(3)(3)(17)[R(2)(2)(12)] 'chain of rings' along [001]. In 1,1,1-tris(4-hydroxyphenyl)ethane-1,10-phenanthroline-methanol (1/1/1) [systematic name: 4,4',4"-ethylidynetriphenol-1,10-phenanthroline-methanol (1/1/1)] the phenanthroline molecules again act as chain-terminating units: the trisphenol molecules and the methanol molecules are linked by O-H.O hydrogen bonds into two-dimensional nets built from R(6)(6)(42) rings, and pairs of these nets are interwoven. The formation of each net utilizes two hydroxyl groups per trisphenol molecule as hydrogen-bond donors and the remaining hydroxyl

  10. Measurement of the resonance parameters of the chi(1)(1**3P(1)) and chi(2)(1**3P(2)) states of charmonium formed in antiproton-proton annihilations

    SciTech Connect

    Andreotti, M.; Bagnasco, S.; Baldini, W.; Bettoni, D.; Borreani, G.; Buzzo, A.; Calabrese, R.; Cester, R.; Cibinetto, G.; Dalpiaz, P.; Garzoglio, G.; Gollwitzer, K.E.; Graham, M.; Hu, M.; Joffe, D.; Kasper, J.; Lasio, G.; Lo Vetere, M.; Luppi, E.; Macri, M.; Mandelkern, M.; /Fermilab /INFN, Ferrara /Ferrara U. /INFN, Genoa /Genoa U. /UC, Irvine /Northwestern U. /INFN, Turin /Turin U. /Minnesota U.

    2005-03-01

    The authors have studied the {sup 3}P{sub J} ({chi}{sub e}) states of charmonium in formation by antiproton-proton annihilations in experiment E835 at the Fermilab Antiproton Source. The authors report new measurements of the mass, width, and B({chi}{sub cJ} {yields} {bar p}p) x {Lambda}({chi}{sub eJ} {yields} J/{psi} + anything) for the {chi}{sub c1} and {chi}{sub c2} by means of the inclusive reaction {bar p}p {yields} {chi}{sub cJ} {yields} J/{psi} + anything {yields} (e{sup +}e{sup -}) + anything. Using the subsample of events where {chi}{sub cJ} {yields} {gamma} + J/{psi} {yields} {gamma} + (e{sup +}e{sup -}) is fully reconstructed, we derive B({chi}{sub cJ} {yields} {bar p}p) x {Lambda}({chi}{sub cJ} {yields} J/{psi} + {gamma}). They summarize the results of the E760 (updated) and E835 measurements of mass, width and B({chi}{sub cJ} {yields} {bar p}p){Lambda}({chi}{sub cJ} {yields} J/{psi} + {gamma}) (J = 0,1,2) and discuss the significance of these measurements.

  11. Synthesis and conformational analysis of phenyl-substituted 1,3,2-oxazaphosphino[4,3- a]- and 1,2,3-oxathiazino[4,3- a]isoquinolines

    NASA Astrophysics Data System (ADS)

    Schuster, Ildikó; Koch, Andreas; Heydenreich, Matthias; Kleinpeter, Erich; Lázár, László; Fülöp, Ferenc

    2008-10-01

    Through the ring closures of tetrahydroisoquinoline 1,3-amino alcohols bearing a phenyl group in the side-chain, diastereomers of novel 1- or 2-phenyl-substituted 1,3,2-oxazaphosphino[4,3- a]isoquinoline 4-oxides, and 1,2,3-oxathiazino[4,3- a]isoquinoline 4-oxides and 4,4-dioxides were prepared. NMR analysis and DFT calculations on the prepared tetrahydroisoquinoline-condensed 1,2,3-heterocycles revealed that their conformational equilibria of cis 1-trans-cis 2 type are influenced by the relative configuration of P-4 in the 1,3,2-oxazaphosphinanes, and by the position of the phenyl group in the 1,2,3-oxathiazines.

  12. Rapid access to novel 1,2,3-triazolo-heterocyclic scaffolds via tandem Knoevenagel condensation/azide-alkyne 1,3-dipolar cycloaddition reaction in one pot.

    PubMed

    Maurya, Ram Awatar; Adiyala, Praveen Reddy; Chandrasekhar, D; Reddy, Chada Narsimha; Kapure, Jeevak Sopanrao; Kamal, Ahmed

    2014-09-01

    An operationally simple, one-pot, two-step cascade method has been developed to afford biologically important fused 1,2,3-triazolo-heterocyclic scaffolds from 2-alkynyl aryl(heteroaryl) aldehydes and phenacyl azides. This unique atom economical transformation engages four reactive centers (aldehyde, alkyne, active methylene, and azide) under metal-free catalysis. PMID:24945583

  13. ADULT AND JUVENILE RAT SODIUM CHANNEL (NAV1.2 AND NAV1.3) SENSITIVITY TO THE PYRETHROID INSECTICIDE DELTAMETHRIN.

    EPA Science Inventory

    Adult rats are less sensitive than juveniles to the acute neurotoxicity of the Type II pyrethroid insecticide deltamethrin (DLT). Voltage-sensitive sodium channels (VSSCs) are the primary target of DLT and are differentially expressed during development, with expression of Nav1.2...

  14. Crystal structure of 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)meth-yl]-2-(thia-zol-4-yl)-1H-benzimidazole.

    PubMed

    Gueddar, Hicham; Bouhfid, Rachid; Essassi, El Mokhtar; Saadi, Mohamed; El Ammari, Lahcen

    2015-12-01

    The benzimidazole ring in the title compound, C16H17N3O2S, is almost planar, with the greatest deviation from the mean plane being 0.032 (1) Å. The fused-ring system makes dihedral angles of 19.91 (7) and 24.51 (8)° with the best plane through each of the thia-zol-4-yl and 1,3-dioxolan-4-yl rings, respectively; the latter exhibits an envelope conformation with the methyl-ene C atom being the flap. Finally, the thia-zol-4-yl ring makes a dihedral angle of 33.85 (9)° with the 1,3-dioxolan-4-yl ring. In the crystal, mol-ecules are connected by a pair of C-H⋯π(imidazole) inter-actions to form centrosymmetric aggregates. PMID:26870546

  15. Determination of high mitochondrial membrane potential in spermatozoa loaded with the mitochondrial probe 5,5',6,6'tetrachloro-1,1',3,3'-tetraethylbenzimidazolyl-carbocyanine iodide (JC-1) using flow cytometry.

    Technology Transfer Automated Retrieval System (TEKTRAN)

    A flow cytometric method was developed to identify viable, energized sperm cells with high mitochondrial inner transmembrane potential (''m), > 80-100 mV using the mitochondrial probe 5, 5', 6, 6'-tetrachloro-1, 1', 3, 3'-tetraethylbenzimidazolylcarbocyanine iodide (JC-1) and the impermeant nuclear ...

  16. Synthesis of Substituted N-[4(5-Methyl/phenyl-1,3,4-oxadiazol-2-yl)-3,6-dihydropyridin-1(2H)-yl]benzamide/benzene Sulfonamides as Anti-Inflammatory and Anti-Cancer Agents

    PubMed Central

    Gangapuram, Madhavi; Redda, Kinfe K.

    2010-01-01

    Fourteen novel substituted N-[4(5-methyl/phenyl-1,3,4-oxadiazol-2-yl)-3,6-dihydropyridin-1(2H)-y1] benzamide/benzene sulfonamides (11a–n) were synthesized in fair to good yields via sodium borohydride reduction of the corresponding substituted N-(benzoylimino)-4-(5-methyl/5-phenyl-1,3,4-oxadiazol-2yl) pyridinium ylide (10a–n) in absolute ethanol. PMID:20526413

  17. Synthesis of Highly Functionalized Tri- and Tetrasubstituted Alkenes via Pd-Catalyzed 1,2-Hydrovinylation of Terminal 1,3-Dienes

    PubMed Central

    2016-01-01

    An efficient method for the construction of Csp2–Csp3 bond in a regio- and stereoselective fashion involving 1,3-terminal dienes, enol triflates/nonaflates, and sodium formate under Pd(0)-catalysis is described. The three component assembly allows trapping of a π-allyl intermediate, after the initial migratory insertion of the diene, by a hydride source that leads to structurally complex and synthetically challenging tri- and tetrasubstituted alkene building blocks. PMID:25555197

  18. Synthesis of new, highly luminescent bis(2,2’-bithiophen-5-yl) substituted 1,3,4-oxadiazole, 1,3,4-thiadiazole and 1,2,4-triazole

    PubMed Central

    Kostyuchenko, Anastasia S; L.Yurpalov, Vyacheslav; Kurowska, Aleksandra; Domagala, Wojciech; Pron, Adam

    2014-01-01

    Summary A new synthetic approach towards the preparation of functionalised, soluble, donor–acceptor (DA) alkylbithiophene derivatives of oxadiazole, thiadiazole and triazole is reported. Taking advantage of the Fiesselmann reaction, reactive bithiophene synthons having alkyl or alkoxy substituents at designated positions are prepared. Following a synthetic strategy, featuring the bottom-up approach, sequential structural elements are built, starting from a simple thiophene compound, until the target molecule is obtained, all in good yield. Supplementing the well established methods of oxadiazole and thiadiazole synthesis, efficient ring closure reaction affording a 4H-1,2,4-triazole unit is presented. All target ambipolar compounds display strong photoluminescence with measured quantum yields up to 0.59. Modification of the demonstrated synthetic routes may be exploited for the preparation of longer, specifically functionalised oligothiophenes, coupled to other heteroaromatic cores. PMID:25161716

  19. Synthesis of new, highly luminescent bis(2,2'-bithiophen-5-yl) substituted 1,3,4-oxadiazole, 1,3,4-thiadiazole and 1,2,4-triazole.

    PubMed

    Kostyuchenko, Anastasia S; L Yurpalov, Vyacheslav; Kurowska, Aleksandra; Domagala, Wojciech; Pron, Adam; Fisyuk, Alexander S

    2014-01-01

    A new synthetic approach towards the preparation of functionalised, soluble, donor-acceptor (DA) alkylbithiophene derivatives of oxadiazole, thiadiazole and triazole is reported. Taking advantage of the Fiesselmann reaction, reactive bithiophene synthons having alkyl or alkoxy substituents at designated positions are prepared. Following a synthetic strategy, featuring the bottom-up approach, sequential structural elements are built, starting from a simple thiophene compound, until the target molecule is obtained, all in good yield. Supplementing the well established methods of oxadiazole and thiadiazole synthesis, efficient ring closure reaction affording a 4H-1,2,4-triazole unit is presented. All target ambipolar compounds display strong photoluminescence with measured quantum yields up to 0.59. Modification of the demonstrated synthetic routes may be exploited for the preparation of longer, specifically functionalised oligothiophenes, coupled to other heteroaromatic cores. PMID:25161716

  20. Crystal structure of (E)-2-[1-(1,3-benzodioxol-5-yl)ethyl-idene]-N-ethyl-hydra-zine-1-carbo-thio-amide.

    PubMed

    de Oliveira, Adriano Bof; Lira de Farias, Renan; Näther, Christian; Jess, Inke

    2015-03-01

    In the title compound, C12H15N3O2S, the 1,3-benzdioxole fragment is nearly planar [the maximum deviation being 0.0515 (14) Å], the N-N-C(=S)-N fragment is also nearly planar [the maximum deviation being 0.0480 (10) Å], and the dihedral angle between their mean planes is 23.49 (10)°. In the crystal, mol-ecules are linked by pairs of N-H⋯S hydrogen bonds, forming inversion dimers. The dimers are stacked along the a axis with neighbouring columns having the same direction; however, the mol-ecules show different orientations leading to a centrosymmetric arrangement. In the crystal, the methyl-ene group of the ethyl substituent and the terminal methyl H atoms are disordered over two sets of sites and were refined using a split model with an occupancy ratio of 0.5:0.5. PMID:25844252

  1. 1-(3-Ethyl­phen­yl)-4,6-dimethyl-2-oxo-1,2-dihydro­pyridine-3-carbonitrile

    PubMed Central

    Al-Said, Mansour S.; Ghorab, Mostafa M.; Ghabbour, Hazem A.; Arshad, Suhana; Fun, Hoong-Kun

    2012-01-01

    In the title compound, C16H16N2O, the essentially planar 1,2-dihydro­pyridine ring [maximum deviation = 0.021 (1) Å] makes a dihedral angle of 85.33 (8)° with the benzene ring. In the crystal, mol­ecules are linked into a chain along the b axis via C—H⋯O inter­actions. PMID:22719473

  2. Highly efficient synthesis of quinoxaline derivatives from 1,2-benzenediamine and [Formula: see text]-aminoxylated 1,3-dicarbonyl compounds.

    PubMed

    Yan, Jianwei; Xu, Yanhong; Zhuang, Fangfang; Tian, Jie; Zhang, Guisheng

    2016-05-01

    Simple and efficient synthetic procedures for the preparation of quinoxaline, pyrazine, pyridopyrazine, and benzoxazin-2-one derivatives were developed. The one-pot cascade process involves the acidic elimination of [Formula: see text]-aminoxylated dicarbonyl compounds to generate 1,2,3-tricarbonyl compounds and subsequent condensation with 1,4-N,N or -N,O dinucleophiles to afford quinoxaline, pyrazine, pyridopyrazine, and benzoxazin-2-one scaffolds. All the proposed processes do not need extra catalysts, dry solvents, or harsh reaction conditions. PMID:26797715

  3. 40 CFR 180.450 - Beta-(4-Chlorophenoxy)-alpha-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanol; tolerances for...

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ...-dimethylethyl)-1H-1,2,4-triazole-1-ethanol; tolerances for residues. 180.450 Section 180.450 Protection of...-dimethylethyl)-1H-1,2,4-triazole-1-ethanol; tolerances for residues. (a) General. Tolerances are established for...-ethanol (triadimenol) and its butanediol metabolite,...

  4. 40 CFR 180.450 - Beta-(4-Chlorophenoxy)-alpha-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanol; tolerances for...

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ...-dimethylethyl)-1H-1,2,4-triazole-1-ethanol; tolerances for residues. 180.450 Section 180.450 Protection of...-dimethylethyl)-1H-1,2,4-triazole-1-ethanol; tolerances for residues. (a) General. Tolerances are established for...-ethanol (triadimenol) and its butanediol metabolite,...

  5. 40 CFR 180.450 - Beta-(4-Chlorophenoxy)-alpha-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanol; tolerances for...

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ...-dimethylethyl)-1H-1,2,4-triazole-1-ethanol; tolerances for residues. 180.450 Section 180.450 Protection of...-dimethylethyl)-1H-1,2,4-triazole-1-ethanol; tolerances for residues. (a) General. Tolerances are established for...-ethanol (triadimenol) and its butanediol metabolite,...

  6. 40 CFR 180.450 - Beta-(4-Chlorophenoxy)-alpha-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanol; tolerances for...

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ...-dimethylethyl)-1H-1,2,4-triazole-1-ethanol; tolerances for residues. 180.450 Section 180.450 Protection of...-dimethylethyl)-1H-1,2,4-triazole-1-ethanol; tolerances for residues. (a) General. Tolerances are established for...-ethanol (triadimenol) and its butanediol metabolite,...

  7. 40 CFR 180.450 - Beta-(4-Chlorophenoxy)-alpha-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanol; tolerances for...

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ...-dimethylethyl)-1H-1,2,4-triazole-1-ethanol; tolerances for residues. 180.450 Section 180.450 Protection of...-dimethylethyl)-1H-1,2,4-triazole-1-ethanol; tolerances for residues. (a) General. Tolerances are established for...-ethanol (triadimenol) and its butanediol metabolite,...

  8. 6-alkylthio-4-[1-(2,6-difluorophenyl)alkyl]-1H-[1,3,5]triazin-2-ones (ADATs): novel regulators of cell differentiation and proliferation.

    PubMed

    Sbardella, Gianluca; Bartolini, Sara; Castellano, Sabrina; Artico, Marino; Paesano, Nicola; Rotili, Dante; Spadafora, Corrado; Mai, Antonello

    2006-10-01

    Novel triazine analogues of 5-alkyl-2-alkylthio-6-[1-(2,6-difluorophenyl)alkyl]-3,4-dihydropyrimidin-4(3H)-ones (F(2)-DABOs), previously described by us as nonnucleoside HIV-1 reverse transcriptase inhibitors (NNRTIs), were tested for their antiproliferative and cytodifferentiating activity on the A-375 human melanoma cell line. Most of the tested derivatives were effective in decreasing cell proliferation, facilitating morphological differentiation, and reprogramming gene expression. All these effects were reversible upon withdrawal of RT inhibitors. Among the compounds tested, 3 f showed the highest antiproliferative effect, whereas compound 6 c, although not affecting cell proliferation, is endowed with a strong cytodifferentiating effect, which is probably related to a marked upregulation of the e-cad gene. These results support the potential of NNRTIs as valuable antitumor agents. PMID:16944545

  9. Limited Efficacy of α-Conopeptides, Vc1.1 and RgIA, To Inhibit Sensory Neuron CaV Current1,2,3

    PubMed Central

    Wright, Andrew B.; Norimatsu, Yohei; McIntosh, J. Michael; Elmslie, Keith S.

    2015-01-01

    Abstract Chronic pain is very difficult to treat. Thus, novel analgesics are a critical area of research. Strong preclinical evidence supports the analgesic effects of α-conopeptides, Vc1.1 and RgIA, which block α9α10 nicotinic acetylcholine receptors (nAChRs). However, the analgesic mechanism is controversial. Some evidence supports the block of α9α10 nAChRs as an analgesic mechanism, while other evidence supports the inhibition of N-type CaV (CaV2.2) current via activation of GABAB receptors. Here, we reassess the effect of Vc1.1 and RgIA on CaV current in rat sensory neurons. Unlike the previous findings, we found highly variable effects among individual sensory neurons, but on average only minimal inhibition induced by Vc1.1, and no significant effect on the current by RgIA. We also investigated the potential involvement of GABAB receptors in the Vc1.1-induced inhibition, and found no correlation between the size of CaV current inhibition induced by baclofen (GABAB agonist) versus that induced by Vc1.1. Thus, GABAB receptors are unlikely to mediate the Vc1.1-induced CaV current inhibition. Based on the present findings, CaV current inhibition in dorsal root ganglia is unlikely to be the predominant mechanism by which either Vc1.1 or RgIA induce analgesia. PMID:26078999

  10. Locoregional Recurrence Risk for Patients With T1,2 Breast Cancer With 1-3 Positive Lymph Nodes Treated With Mastectomy and Systemic Treatment

    SciTech Connect

    McBride, Andrew; Allen, Pamela; Woodward, Wendy; Kim, Michelle; Kuerer, Henry M.; Drinka, Eva Katherine; Sahin, Aysegul; Strom, Eric A.; Buzdar, Aman; Valero, Vicente; Hortobagyi, Gabriel N.; Hunt, Kelly K.; Buchholz, Thomas A.

    2014-06-01

    Purpose: Postmastectomy radiation therapy (PMRT) has been shown to benefit breast cancer patients with 1 to 3 positive lymph nodes, but it is unclear how modern changes in management have affected the benefits of PMRT. Methods and Materials: We retrospectively analyzed the locoregional recurrence (LRR) rates in 1027 patients with T1,2 breast cancer with 1 to 3 positive lymph nodes treated with mastectomy and adjuvant chemotherapy with or without PMRT during an early era (1978-1997) and a later era (2000-2007). These eras were selected because they represented periods before and after the routine use of sentinel lymph node surgery, taxane chemotherapy, and aromatase inhibitors. Results: 19% of 505 patients treated in the early era and 25% of the 522 patients in the later era received PMRT. Patients who received PMRT had significantly higher-risk disease features. PMRT reduced the rate of LRR in the early era cohort, with 5-year rates of 9.5% without PMRT and 3.4% with PMRT (log-rank P=.028) and 15-year rates 14.5% versus 6.1%, respectively; (Cox regression analysis: adjusted hazard ratio [AHR] 0.37, P=.035). However, PMRT did not appear to benefit patients treated in the later cohort, with 5-year LRR rates of 2.8% without PMRT and 4.2% with PMRT (P=.48; Cox analysis: AHR 1.41, P=.48). The most significant factor predictive of LRR for the patients who did not receive PMRT was the era in which the patient was treated (AHR 0.35 for later era, P<.001). Conclusion: The risk of LRR for patients with T1,2 breast cancer with 1 to 3 positive lymph nodes treated with mastectomy and systemic treatment is highly dependent on the era of treatment. Modern treatment advances and the selected use of PMRT for those with high-risk features have allowed for identification of a cohort at very low risk for LRR without PMRT.

  11. Pharmacokinetics, oral bioavailability, and metabolic disposition in rats of (-)-cis-5-fluoro-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl] cytosine, a nucleoside analog active against human immunodeficiency virus and hepatitis B virus.

    PubMed Central

    Frick, L W; St John, L; Taylor, L C; Painter, G R; Furman, P A; Liotta, D C; Furfine, E S; Nelson, D J

    1993-01-01

    The pharmacokinetics and metabolism of the potent anti-human immunodeficiency virus and anti-hepatitis B virus compound, (-)-cis-5-fluoro-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl] cytosine (FTC), were investigated in male CD rats. Plasma clearance of 10 mg of FTC per kg of body weight was biexponential in rats, with a half-life at alpha phase of 4.7 +/- 1.1 min (mean +/- standard deviation) and a half-life at beta phase of 44 +/- 8.8 min (n = 5). The total body clearance of FTC was 1.8 +/- 0.1 liters/h/kg, and the oral bioavailability was 90% +/- 8%. The volume of distribution at steady state (Vss) was 1.5 +/- 0.1 liters/kg. Increasing the dose to 100 mg/kg slowed clearance to 1.5 +/- 0.2 liters/kg/h, lowered the Vss to 1.2 +/- 0.2 liters/kg, and reduced the oral bioavailability to 65% +/- 15%. FTC in the brains of rats was initially less than 2% of the plasma concentration but increased to 6% by 2 h postdose. Probenecid elevated levels of FTC in plasma as well as in brains but did not alter the brain-to-plasma ratio. The urinary and fecal recoveries of unchanged FTC after a 10-mg/kg intravenous dose were 87% +/- 3% and 5% +/- 1.6%, respectively. After a 10-mg/kg oral dose, respective urinary and fecal recoveries were 70% +/- 2.5% and 25% +/- 1.6%. Two sulfoxides of FTC were observed in the urine, accounting for 0.4% +/- 0.03% and 2.7% +/- 0.2% of the intravenous dose and 0.4% +/- 0.06% and 2.5% +/- 0.3% of the oral dose. Also observed were 5-fluorocytosine, representing 0.4% +/- 0.06% of the intravenous dose and 0.4% +/- 0.07% of the oral dose, and FTC glucuronide, representing 0.7% +/- 0.2% of the oral dose and 0.4% +/- 0.2% of the intravenous dose. Neither deaminated FTC nor 5-fluorouracil was observed in the urine (less than 0.2% of dose). The high oral availability and minimal metabolism of FTC encourage its further preclinical development. PMID:8285607

  12. Mutations induced by 1,3-butadiene metabolites, butadiene diolepoxide, and 1,2,3,4-diepoxybutane at the Hprt locus in CHO-K1 cells.

    PubMed

    Lee, Dong-Hyun; Kim, Tae-Ho; Lee, Sun-Young; Kim, Hyun-Jo; Rhee, Seung Keun; Yoon, ByoungSu; Pfeifer, Gerd P; Lee, Chong-Soon

    2002-12-31

    Butadiene (BD) is an important industrial chemical that is classified as a probable human carcinogen. Butadiene diolepoxide (BDE) and 1,2,3,4-diepoxybutane (DEB) are metabolites of carcinogenic BD and contain the DNA-reactive one and two epoxides, respectively. In this study, the mutation frequencies and mutation spectra that are induced by BDE and DEB have been investigated at the hprt locus in CHO-K1 cells. The BDE- and DEB-treated CHO-K1 cells were allowed to grow for several days, then seeded in a medium that contained 6-thioguanine in order to select the hprt mutants. BDE exhibited the mutagenic activity at concentrations that were approximately 100-times higher than DEB. The mutation spectra for BDE and DEB were determined by a reverse transcription-polymerase chain reaction of hprt mRNA, which was followed by automatic DNA sequencing of the PCR products. The mutational spectrum for BDE was exon deletions (16/41), G x C --> A x T transitions (11/41), and A x T --> G x C transitions (5/41). The mutational spectrum for DEB was exon deletions (15/39), G x C --> A x T transitions (11/39), and A x T --> T x A transversions (5/39). The most common base substitution that was induced by both BDE and DEB was G x C --> A x T transitions. The sites of the single base substitutions that were induced by BDE and DEB were guanine and adenine, which was consistent with the DNA adduct profiles. The high frequencies of the exon deletions by each metabolite occurred in the regions of exons 2, 3, or 4. These data indicate that BDE and DEB are mutagenic carcinogens by forming DNA adducts at the site of adenine and guanine, and inducing large exon deletions and single base substitutions. PMID:12521305

  13. Gold(I) and Palladium(II) Complexes of 1,3,4-Trisubstituted 1,2,3-Triazol-5-ylidene “Click” Carbenes: Systematic Study of the Electronic and Steric Influence on Catalytic Activity

    PubMed Central

    2013-01-01

    The synthesis of a small family of six electronically and sterically modified 1,3,4-trisubstituted 1,2,3-triazol-5-ylidene gold(I) chloride complexes is described. Additionally, the corresponding trans-[PdBr2(iPr2-bimy)(1,3,4-trisubstituted 1,2,3-triazol-5-ylidene)] complexes are also generated and used to examine the donor strength of the 1,3,4-trisubstituted 1,2,3-triazol-5-ylidene ligands. All compounds have been characterized by 1H and 13C NMR and IR spectroscopy, high-resolution electrospray mass spectrometry (HR-ESI-MS), and elemental analysis. The molecular structures of four of the gold(I) and four of the palladium(II) complexes were determined using X-ray crystallography. Finally, it is demonstrated that these 1,2,3-triazol-5-ylidene gold(I) chloride complexes (Au(trz)Cl) are able to catalyze the cycloisomerization of 1,6-enynes, in high yield and regioselectivity, as well as the intermolecular direct etherification of allylic alcohols. Exploiting the Au(trz)Cl precatalysts allowed the etherification of allylic alcohols to be carried out under milder conditions, with better yield and regioselectivity than selected commercially available gold(I) catalysts. PMID:24353365

  14. Transmission electron microscopy study of B-site cation configurations in perovskite-structured Pb(Mg1/2W1/2)O3- Pb(Ni1/3Nb2/3)O3- PbTiO3 ceramics

    NASA Astrophysics Data System (ADS)

    Furuya, M.; Mori, T.; Ochi, A.

    1994-04-01

    Configurations of B-site cations in the perovskite-structured ternary system Pb(Mg1/2W1/2)O3-Pb(Ni1/3Nb2/3)O3-PbTiO3 (PMW-PNN-PT) of interest for multilayer ceramic capacitors were studied by transmission electron microscopy. The evaluated specimens were four PMW/PNN/PT compositions: 10/30/60, 30/30/40, 50/30/20, and 70/30/0 on a compositional line with 30 mol % PNN content. A ``core-shell-type'' microstructure was seen in the 10/30/60 specimen composition, which has a ``normal'' ferroelectric characteristic, along with typical ferroelectric domain structures. The B-site cation ordering in the 10/30/60 composition was not detectable in the selected-area electron diffraction pattern. On the other hand, an ``island-type'' microstructure, consisting of clusters (˜1-2 nm) with B-site cations 1:1 ordered, was observed in the 30/30/40, 50/30/20, and 70/30/0 compositions, which have relaxor-type characteristics. In the 70/30/0 composition, larger stripe-shaped ordered regions (˜20-200 nm) were also observed. These ordered regions extended from the center of the grain to the boundary. On the basis of the results obtained, origins of the dielectric behaviors for this system, that is, a ``normal'' ferroelectric, a relaxor ferroelectric, and an antiferroelectric, were discussed from the point of view of the B-site cation configurations. The PMW component plays two roles in this ternary system, corresponding to its content. When the PMW content is low, Mg and W ions are disordered in the B-site sublattice, and interrupt the ferroelectricity. With increasing PMW content, small ordered clusters (˜1-2 nm) are formed, which are believed to localize superparaelectric potentials effectively and dominate a degree of a diffuse phase transition in the solid-solution system.

  15. Accumulated Expression Level of Cytosolic Glutamine Synthetase 1 Gene (OsGS1;1 or OsGS1;2) Alter Plant Development and the Carbon-Nitrogen Metabolic Status in Rice

    PubMed Central

    Bao, Aili; Zhao, Zhuqing; Ding, Guangda; Shi, Lei; Xu, Fangsen; Cai, Hongmei

    2014-01-01

    Maintaining an appropriate balance of carbon to nitrogen metabolism is essential for rice growth and yield. Glutamine synthetase is a key enzyme for ammonium assimilation. In this study, we systematically analyzed the growth phenotype, carbon-nitrogen metabolic status and gene expression profiles in GS1;1-, GS1;2-overexpressing rice and wildtype plants. Our results revealed that the GS1;1-, GS1;2-overexpressing plants exhibited a poor plant growth phenotype and yield and decreased carbon/nitrogen ratio in the stem caused by the accumulation of nitrogen in the stem. In addition, the leaf SPAD value and photosynthetic parameters, soluble proteins and carbohydrates varied greatly in the GS1;1-, GS1;2-overexpressing plants. Furthermore, metabolite profile and gene expression analysis demonstrated significant changes in individual sugars, organic acids and free amino acids, and gene expression patterns in GS1;1-, GS1;2-overexpressing plants, which also indicated the distinct roles that these two GS1 genes played in rice nitrogen metabolism, particularly when sufficient nitrogen was applied in the environment. Thus, the unbalanced carbon-nitrogen metabolic status and poor ability of nitrogen transportation from stem to leaf in GS1;1-, GS1;2-overexpressing plants may explain the poor growth and yield. PMID:24743556

  16. Kinetic and mechanistic study of the reaction of OH radicals with methylated benzenes: 1,4-dimethyl-, 1,3,5-trimethyl-, 1,2,4,5-, 1,2,3,5- and 1,2,3,4-tetramethyl-, pentamethyl-, and hexamethylbenzene.

    PubMed

    Alarcón, P; Bohn, B; Zetzsch, C

    2015-05-21

    The reaction of OH radicals with a series of methylated benzenes was studied in a temperature range 300-350 K using a flash-photolysis resonance fluorescence technique. Reversible OH additions led to complex OH decays dependent on the number of distinguishable adducts. Except for hexamethylbenzene, triexponential OH decay curves were obtained, consistent with formation of at least two adduct species. For three compounds that can strictly form two adduct isomers for symmetry reasons (1,4-dimethyl-, 1,3,5-trimethyl-, and 1,2,4,5-tetramethylbenzene) with OH bound ortho or ipso with respect to the methyl groups, OH decay curves were analysed in terms of a reaction mechanism in which the two adducts can be formed directly by OH addition or indirectly by isomerization. In all cases one adduct (add1) is dominating the decomposition back to OH. The other (add2) is more elusive and only detectable at elevated temperatures, similar to the single OH adduct of hexamethylbenzene. Two limiting cases of the general reaction mechanism could be examined quantitatively: reversible formation of add2 exclusively in the OH reaction or by isomerization of add1. Total OH rate constants, adduct loss rate constants and products of forward and reverse rate constants of reversible reactions were determined. From these quantities, adduct yields, equilibrium constants, as well as reaction enthalpies and entropies were derived for the three aromatics. Adduct yields strongly depend on the selected reaction model but generally formation of add1 predominates. For both models equilibrium constants of OH reactions lie between those of OH + benzene from the literature and those obtained for OH + hexamethylbenzene. The corresponding reaction enthalpies of add1 and add2 formations are in a range -87 ± 20 kJ mol(-1), less exothermic than for hexamethylbenzene (-101 kJ mol(-1)). Reaction enthalpies of possible add1 → add2 isomerizations are comparatively small. Because results for 1,3

  17. NETWORKS FROM (ALPHA, OMEGA)-DIHYDROXYPOLY(DIMETHYLSILOXANE) AND (TRIDECAFLUORO- 1,1,2,2- TETRAHYDROOCTYL)-TRIETHOXYSILANE: SURFACE MICROSTRUCTURES AND SURFACE CHARACTERIZATION

    EPA Science Inventory

    The dibutyltin diacetate-catalyzed reaction of (tridecafluoro-,1 ,2,2-tetrahydrooctyl)triethoxysilane (FTEOS) with dihydroxy-terminated poly(dimethylsiloxane), HO(Me2SiO)nH, has been used to prepare surface-modified siloxane networks. Surface characterization of these elastomer...

  18. A shadowgraph study of the National Launch System's 1 1/2 stage vehicle configuration and Heavy Lift Launch Vehicle configuration. [Using the Marshall Space Flight Center's 14-Inch Trisonic Wind Tunnel

    NASA Technical Reports Server (NTRS)

    Pokora, Darlene C.; Springer, Anthony M.

    1994-01-01

    A shadowgraph study of the National Launch System's (NLS's) 1 1/2 stage and heavy lift launch vehicle (HLLV) configurations is presented. Shadowgraphs are shown for the range of Mach numbers from Mach 0.6 to 5.0 at various angles-of-attack and roll angles. Since the 1 1/2 stage configuration is generally symmetric, no shadowgraphs of any roll angle are shown for this configuration. The major flow field phenomena over the NLS 1 1/2 stage and HLLV configurations are shown in the shadowgraphs. These shadowgraphs are used in the aerothermodynamic analysis of the external flow conditions the launch vehicle would encounter during the ascent stage of flight. The shadowgraphs presented in this study were obtained from configurations tested in the Marshall Space Flight Center's 14-Inch Trisonic Wind Tunnel during 1992.

  19. Definitive crystal structure of 1,1′-bis­[1,2-dicarba-closo-dodeca­borane(11)

    PubMed Central

    Man, Wing Y.; Rosair, Georgina M.; Welch, Alan J.

    2014-01-01

    In the title compound, C4H22B20, the two {1,2-closo-C2B10H11} cages are linked across a centre of inversion with a C—C distance of 1.5339 (11) Å. By careful analysis of the structure, it is established that the non-linking cage C atom is equally disordered over cage vertices 2 and 3. PMID:25552965

  20. 49 CFR 174.106 - “Order-Notify” or “C.O.D.” shipments, Division 1.1 or 1.2 (explosive) materials.

    Code of Federal Regulations, 2012 CFR

    2012-10-01

    ... 49 Transportation 2 2012-10-01 2012-10-01 false âOrder-Notifyâ or âC.O.D.â shipments, Division 1.1... MATERIALS REGULATIONS CARRIAGE BY RAIL Class I (Explosive) Materials § 174.106 “Order-Notify” or “C.O.D... to “order-notify” or “C.O.D.”, except on a through bill of lading to a place outside the...

  1. Regioselective synthesis of pyrimido[1,2-a][1,3,5]triazin-6-ones via reaction of 1-(6-oxo-1,6-dihydropyrimidin-2-yl)guanidines with triethylorthoacetate: observation of an unexpected rearrangement.

    PubMed

    Sachdeva, Nikhil; Dolzhenko, Anton V; Chui, Wai Keung

    2012-06-21

    A novel thermal rearrangement, involving pyrimidine ring opening and subsequent ring closure leading to recyclization of the system, was identified in the reaction of (6-oxo-1,6-dihydropyrimidin-2-yl)guanidines 3 (where NR(1)R(2) = NH(2), NH alkyl, NH aralkyl, NHCH(2)Ph(R)) with triethyl orthoacetate, affording 4-substituted-2-methyl-6H-pyrimido[1,2-a][1,3,5]triazin-6-ones 6 and their ring opened products. However, no such rearrangement was observed with (6-oxo-1,6-dihydropyrimidin-2-yl)guanidines 3 bearing a tertiary amino or anilino substituent (i.e. where NR(1)R(2) = N(CH(3))(2), indoline, morpholino, NHAr). As expected, 2-substituted-4-methyl-6H-pyrimido[1,2-a][1,3,5]triazin-6-ones 4 were obtained as the final products. Experimental structural determination and theoretical studies were carried out to get an understanding of the observed thermal rearrangement. In addition, an attempt to obtain similar pyrimido[1,2-a][1,3,5]triazin-6-ones using N,N-dimethylacetamide dimethyl acetal (DMA-DMA) as one carbon inserting synthon had furnished triazine ring annulated product 14 bearing N,N-dimethyl enamino substituent at position 4 as a result of further reaction with a second molecule of DMA-DMA. PMID:22581349

  2. Combined molecular docking, molecular dynamics simulation and quantitative structure-activity relationship study of pyrimido[1,2-c][1,3]benzothiazin-6-imine derivatives as potent anti-HIV drugs

    NASA Astrophysics Data System (ADS)

    Deng, Fangfang; Xie, Meihong; Zhang, Xiaoyun; Li, Peizhen; Tian, Yueli; Zhai, Honglin; Li, Yang

    2014-06-01

    3,4-Dihydro-2H,6H-pyrimido[1,2-c][1,3]benzothiazin-6-imine is an antiretroviral agent, which can act against human immunodeficiency virus (HIV) infection, but the mechanism of action of pyrimido[1,2-c][1,3]benzothiazin-6-imine derivatives remained ambiguous. In this study, multiple linear regression (MLR) was applied to establish a quite reliable model with the squared correlation coefficient (R2) of 0.8079. We also used chemical information descriptors based on the simplified molecular input line entry system (SMILES) to get a better model with R2 of 0.9086 for the training set, and R2 of 0.8031 for the test set. Molecular docking was utilized to provide more useful information between pyrimido[1,2-c][1,3]benzothiazin-6-imine derivatives and HIV-1 protease, such as active site, binding mode and important residues. Molecular dynamics simulation was employed to further validate the docking results. This work may lead to a better understanding of the mechanism of action and aid to design novel and more potent anti-HIV drugs.

  3. Multicapillary Flow Reactor: Synthesis of 1,2,5-Thiadiazepane 1,1-Dioxide Library Utilizing One-Pot Elimination and Inter-/Intramolecular Double aza-Michael Addition Via Microwave-Assisted, Continuous-Flow Organic Synthesis (MACOS)

    PubMed Central

    Ullah, Farman; Zang, Qin; Javed, Salim; Zhou, Aihua; Knudtson, Christopher A.; Bi, Danse; Hanson, Paul R.; Organ, Michael G.

    2013-01-01

    A microwave-assisted, continuous-flow organic synthesis (MACOS) protocol for the synthesis of functionalized 1,2,5-thiadiazepane 1,1-dioxide library, utilizing a one-pot elimination and inter-/intramolecular double aza-Michael addition strategy is reported. The optimized protocol in MACOS was utilized for scale-out and further extended for library production using a multicapillary flow reactor. A 50-member library of 1,2,5-thiadiazepane 1,1-dioxides was prepared on a 100- to 300-mg scale with overall yields between 50 and 80% and over 90 % purity determined by proton nuclear magnetic resonance (1H-NMR) spectroscopy. PMID:24244871

  4. Deletion of the L-type Calcium Channel CaV1.3 but not CaV1.2 Results in a Diminished sAHP in Mouse CA1 Pyramidal Neurons

    PubMed Central

    Gamelli, Amy E.; McKinney, Brandon C.; White, Jessica A.; Murphy, Geoffrey G.

    2009-01-01

    Trains of action potentials in CA1 pyramidal neurons are followed by a prolonged calcium-dependent post-burst afterhyperpolarization (AHP) that serves to limit further firing to a sustained depolarizing input. A reduction in the AHP accompanies acquisition of several types of learning and increases in the AHP are correlated with age-related cognitive impairment. The AHP develops primarily as the result of activation of outward calcium-activated potassium currents; however the precise source of calcium for activation of the AHP remains unclear. There is substantial experimental evidence suggesting that calcium influx via voltage-gated L-type calcium channels (L-VGCCs) contributes to the generation of the AHP. Two L-VGCC subtypes are predominately expressed in the hippocampus, CaV1.2 and CaV1.3, however it is not known which L-VGCC subtype is involved in generation of the AHP. This ambiguity is due in large part to the fact that at present there are no subunit-specific agonists or antagonists. Therefore, using mice in which the gene encoding CaV1.2 or CaV1.3 was deleted, we sought to determine the impact of alterations in levels of these two L-VCGG subtypes on neuronal excitability. No differences in any AHP measure were seen between neurons from CaV1.2 knockout mice and controls. However, the total area of the AHP was significantly smaller in neurons from CaV1.3 knockout mice as compared to neurons from wildtype controls. A significant reduction in the amplitude of the AHP was also seen at the 1 sec time point in neurons from CaV1.3 knockout mice as compared to those from controls. Reductions in both the area and 1 sec amplitude suggest the involvement of calcium influx via CaV1.3 in the slow AHP (sAHP). Thus, the results of our study demonstrate that deletion of CaV1.3, but not CaV1.2, significantly impacts the generation of the sAHP. PMID:20014384

  5. Anti-cancer agents based on 4-(hetero)Ary1-1,2,5-oxadiazol-3-yl Amino derivatives and a method of making

    DOEpatents

    Gakh, Andrei A.; Krasavin, Mikhail; Karapetian, Ruben; Rufanov, Konstantin A.; Konstantinov, Igor; Godovykh, Elena; Soldatkina, Olga; Sosnov, Andrey V.

    2013-01-29

    The present disclosure relates to novel compounds that can be used as anti-cancer agents in the prostate cancer therapy. ##STR00001## In particular, the invention relates N-substituted derivatives of 4-(hetero)aryl-1,2,5-oxadiazol-3-yl amines having the structural Formula (I) and (II), stereoisomers, tautomers, racemics, prodrugs, metabolites thereof, or pharmaceutically acceptable salt and/or solvate thereof. Meaning of R1 and R2 in the Formula (I) and (II) are defined in claim 1. The invention also relates to methods for preparing said compounds, and to pharmaceutical compositions comprising said compounds.

  6. N-(3,4-Dimethyl-phen-yl)-4-hydr-oxy-2-methyl-2H-1,2-benzothia-zine-3-carboxamide 1,1-dioxide.

    PubMed

    Siddiqui, Waseeq Ahmad; Ali, Muhammad; Zia-Ur-Rehman, Muhammad; Sharif, Saima; Tizzard, Graham John

    2009-01-01

    1,2-Benzothia-zines similar to the title compound, C(18)H(18)N(2)O(4)S, are well known in the literature for their biological activities and are used as medicines in the treatment of inflammation and rheumatoid arthritis. The thia-zine ring adopts a distorted half-chair conformation. The enolic H atom is involved in an intra-molecular O-H⋯O hydrogen bond, forming a six-membered ring. In the crystal, mol-ecules arrange themselves into centrosymmetric dimers by means of pairs of weak inter-molecular N-H⋯O hydrogen bonds. PMID:21582605

  7. Methyl 4-eth-oxy-2-methyl-2H-1,2-benzothia-zine-3-carboxyl-ate 1,1-dioxide.

    PubMed

    Zia-Ur-Rehman, Muhammad; Choudary, Jamil Anwar; Elsegood, Mark R J; Akbar, Noshin; Latif Siddiqui, Hamid

    2008-01-01

    In the crystal structure of the title compound, C(13)H(15)NO(5)S, the mol-ecules exhibit weak S=O⋯H-C and C=O⋯H-C inter-molecular inter-actions and arrange themselves into centrosymmetric dimers by means of π-π inter-actions (ring centroids are separated by 3.619 Å, while the closest C⋯C contacts are 3.514 Å). 1,2-Benzothia-zines of this kind have a range of biological activities and are used as medicines in the treatment of inflammation and rheumatoid arthritis. PMID:21203217

  8. Measurement of the viscosity of HFC 134a in the temperature range 213-423 K and at pressures up to 30 MPa. [HCF 134a (1,1,1,2-tetrafluoroethane)

    SciTech Connect

    Okubo, T.; Hasuo, T.; Nagashima, A. )

    1992-01-01

    The viscosity of HFC 134a was measured over the range of temperatures from 213 to 423 K and pressures up to 30 MPa. The experimental method was that of the capillary flow and a closed-circuit high-pressure viscometer was used. The sample fluid was circulated through a stainless-steel capillary from a high-pressure plunger system. The constant of the capillary was calibrated against the reference standard, pure water. The viscosity of the sample was calculated from the flow rate, the pressure drop at the capillary, and the capillary constant using the Hagen-Poiseuille equation. Measurements were made at a total of 39 points on eight isotherms. The measurement uncertainty of the viscosities was estimated as [+-] 1.3%. Based on the present results, an empirical equation for the viscosity of HFC 134a has been correlated. The viscosity on the saturation line calculated by the equation compares with experimental viscosity data in other previous studies. There are rather considerable differences among these measurements. Comparisons of the data for HFC 134a with those for CFC 12 show that the viscosity of HFC 134a is similar in magnitude to that of CFC 12 at temperatures around 300 K but is higher at lower temperatures and lower at higher temperatures. The pressure gradients for these two corresponding substances are similar over the entire temperature range. 8 refs., 7 figs., 1 tab.

  9. Genetic toxicity evaluation of 1,1,1,2,3,3,3- heptatfluoropropane. Volume 1. Results of salmonella typhimurium histidine reversion assay (ames assay). Final report, March-December 1994

    SciTech Connect

    Mitchell, A.D.

    1995-01-01

    Under subcontract to ManTech Environmental Technology, Incorporated, Uenesys Research, Incorporated tested 1,1,12,3,3,3- heptafluoropropane (HFC-227ea) using Billups-Rothenberg exposure chambers for the exposure chamber modification of the Salmonella typhimurium histidine (his) reversion mutagenesis system (the Ames test), a microbial assay that measures his his+ reversion induced by chemicals that cause base changes or frameshift mutations i the genome of this organism. Testing was conducted using five Salmonella strains, with and without metabolic activation. HFC-227ea was tested in a preliminary test and in a mutagenesis assay. HFC-227ea was tested to toxic levels in the mutagenesis assay, but a sufficient number of nontoxic concentrations were tested to determine if HFC-227ea were capable of inducing a dose-related mutagenic response, and the positive control responses were consistent with historical data from the laboratory, and no evidence of a mutagenic response was obtained in any strain without or with activation. Therefore, HFC-227ea was negative in the Salmonella typhimurium histidine reversion mutagenesis test in the presence and absence of metabolic activation.

  10. (±)-Melicolones A and B, rearranged prenylated acetophenone stereoisomers with an unusual 9-oxatricyclo[3.2.1.1(3,8)]nonane core from the leaves of Melicope ptelefolia.

    PubMed

    Xu, Jin-Fang; Zhao, Hui-Jun; Wang, Xiao-Bing; Li, Zhong-Rui; Luo, Jun; Yang, Ming-Hua; Yang, Lei; Yu, Wen-Ying; Yao, He-Quan; Luo, Jian-Guang; Kong, Ling-Yi

    2015-01-01

    Melicolones A (1) and B (2), a pair of rearranged prenylated acetophenone epimers with an unusual 9-oxatricyclo[3.2.1.1(3,8)]nonane core, were isolated from the leaves of Melicope ptelefolia. Further chiral high-performance liquid chromatography resolution gave enantiomers (+)- and (-)-1, as well as (+)- and (-)-2, respectively. The structures and absolute configurations of the pure enantiomers were determined by extensive spectroscopic data and single crystal X-ray diffraction. All the isolated enantiomers exhibited potent cell protecting activities against high glucose-induced oxidative stress in human vein endothelial cells. PMID:25514357

  11. Methyl 2-methyl-4-(oxiran-2-ylmeth-oxy)-2H-1,2-benzothia-zine-3-carboxyl-ate 1,1-dioxide.

    PubMed

    Ahmad, Matloob; Siddiqui, Hamid Latif; Zia-Ur-Rehman, Muhammad; Elsegood, Mark R J; Weaver, George W

    2010-01-01

    In the title compound, C(14)H(15)NO(6)S, the thia-zine ring adopts a distorted half-chair conformation. The structure displays several cooperative weak inter-molecular C-H⋯O hydrogen-bonding inter-actions, giving rise to a two-dimensional sheet packing motif. The CH(2) group in the meth-oxy linker to the oxirane ring, and the CH group in that ring, exhibit twofold positional disorder. The three-membered oxirane ring is twisted approximately perpendicular with respect to thia-zine ring (dihedral angle = 60/86° for the major/minor disorder components). 1,2-Benzothia-zines of this kind have a wide range of biological activities and are mainly used as medicines in the treatment of inflammation and rheumatoid arthritis. PMID:21579762

  12. N-(2,3-Dimethyl-phen-yl)-4-hydr-oxy-2-methyl-2H-1,2-benzothia-zine-3-carboxamide 1,1-dioxide.

    PubMed

    Siddiqui, Waseeq Ahmad; Bukahari, Iftikhar Hussain; Zia-Ur-Rehman, Muhammad; Khan, Islam Ullah; Tizzard, Graham John

    2009-01-01

    In the crystal structure of the title compound, C(18)H(18)N(2)O(4)S, the thia-zine ring adopts a distorted half-chair conformation. 1,2-Benzothia-zines of this kind have a wide range of biological activities and are mainly used as medicines in the treatment of inflammation and rheumatoid arthritis. The enolic H atom is involved in an intra-molecular O-H⋯O hydrogen bond, forming a six-membered ring. The mol-ecules arrange themselves into centrosymmetric dimers by means of inter-molecular N-H⋯O hydrogen bonds. A weak inter-molcular C-H⋯O inter-action is also present. PMID:21582293

  13. Determination of the beam-spin asymmetry of deuteron photodisintegration in the energy region Eγ=1.1 -2.3 GeV

    NASA Astrophysics Data System (ADS)

    Zachariou, N.; Ilieva, Y.; Berman, B. L.; Ivanov, N. Ya.; Sargsian, M. M.; Avakian, R.; Feldman, G.; Nadel-Turonski, P.; Adhikari, K. P.; Adikaram, D.; Anderson, M. D.; Pereira, S. Anefalos; Avakian, H.; Badui, R. A.; Baltzell, N. A.; Battaglieri, M.; Baturin, V.; Bedlinskiy, I.; Biselli, A. S.; Briscoe, W. J.; Brooks, W. K.; Burkert, V. D.; Cao, T.; Carman, D. S.; Celentano, A.; Chandavar, S.; Charles, G.; Colaneri, L.; Cole, P. L.; Compton, N.; Contalbrigo, M.; Cortes, O.; Crede, V.; D'Angelo, A.; De Vita, R.; De Sanctis, E.; Deur, A.; Djalali, C.; Dupre, R.; Egiyan, H.; Alaoui, A. El; Fassi, L. El; Elouadrhiri, L.; Fedotov, G.; Fegan, S.; Filippi, A.; Fleming, J. A.; Forest, T. A.; Fradi, A.; Gevorgyan, N.; Ghandilyan, Y.; Gilfoyle, G. P.; Giovanetti, K. L.; Girod, F. X.; Glazier, D. I.; Golovatch, E.; Gothe, R. W.; Griffioen, K. A.; Guidal, M.; Hafidi, K.; Hanretty, C.; Harrison, N.; Hattawy, M.; Hicks, K.; Ho, D.; Holtrop, M.; Hughes, S. M.; Ireland, D. G.; Ishkhanov, B. S.; Isupov, E. L.; Jiang, H.; Jo, H. S.; Joo, K.; Keller, D.; Khachatryan, G.; Khandaker, M.; Kim, A.; Kim, W.; Klein, F. J.; Kubarovsky, V.; Lenisa, P.; Livingston, K.; Lu, H. Y.; MacGregor, I. J. D.; Markov, N.; Mattione, P. T.; McKinnon, B.; Mineeva, T.; Mirazita, M.; Mokeeev, V. I.; Montgomery, R. A.; Moutarde, H.; Camacho, C. Munoz; Net, L. A.; Niccolai, S.; Niculescu, G.; Niculescu, I.; Osipenko, M.; Ostrovidov, A. I.; Park, K.; Pasyuk, E.; Phelps, W.; Phillips, J. J.; Pisano, S.; Pogorelko, O.; Pozdniakov, S.; Price, J. W.; Procureur, S.; Prok, Y.; Protopopescu, D.; Puckett, A. J. R.; Ripani, M.; Rizzo, A.; Rosner, G.; Rossi, P.; Roy, P.; Sabatié, F.; Salgado, C.; Schott, D.; Schumacher, R. A.; Seder, E.; Senderovich, I.; Sharabian, Y. G.; Skorodumina, Iu.; Smith, G. D.; Sober, D. I.; Sokhan, D.; Sparveris, N.; Stepanyan, S.; Strauch, S.; Sytnik, V.; Taiuti, M.; Tian, Ye; Ungaro, M.; Voskanyan, H.; Voutier, E.; Walford, N. K.; Watts, D.; Wei, X.; Wood, M. H.; Zana, L.; Zhang, J.; Zhao, Z. W.; Zonta, I.; CLAS Collaboration

    2015-05-01

    The beam-spin asymmetry, Σ , for the reaction γ d →p n has been measured using the CEBAF Large Acceptance Spectrometer (CLAS) at the Thomas Jefferson National Accelerator Facility (JLab) for six photon-energy bins, between 1.1 and 2.3 GeV, and proton angles in the center-of-mass frame, θc .m ., between 25∘ and 160∘. These are the first measurements of beam-spin asymmetries at θc .m .=90∘ for photon-beam energies above 1.6 GeV, and the first measurements for angles other than θc .m .=90∘ . The angular and energy dependence of Σ is expected to aid in the development of QCD-based models to understand the mechanisms of deuteron photodisintegration in the transition region between hadronic and partonic degrees of freedom, where both effective field theories and perturbative QCD cannot make reliable predictions.

  14. Removal of aflatoxin B1-DNA adducts and in vitro transformation in mouse embryo fibroblasts C3H/10T1 1/2

    SciTech Connect

    Amstad, P.A.; Wang, T.V.; Cerutti, P.A.

    1983-01-01

    The mechanism of in vitro transformation of the mouse embryo fibroblast C3H/10T 1/2 clone 8 by aflatoxin B1 (AFB1) was studied in confluent holding (CH) experiments. Confluent cultures of C3H/10T 1/2 cells were treated with AFB1 for 16 hours, and the DNA adduct composition and concentration were determined by chromatographic procedures after 0, 8, 16, and 40 hours of CH when the cells were replated at low density for the expression of their colony-forming ability and the formation of transformed foci. Total adduct concentration and the concentration of the major primary adduct 2,3-dihydro-2-(N7-guanyl)-3-hydroxyaflatoxin B1 (AFB1-N7-Gua) decreased continuously during CH due to spontaneous decomposition and probably also due to enzymatic repair processes. In contrast, the more chemically stable secondary product 2,3-dihydro-2-(N5-formyl-2',5',6'-triamino-4'-oxo-N5-pyrimidyl)-3-hydroxyaflatoxin B1 (AFB1-triamino-Py) accumulated in the DNA and reached its maximum concentration after 16 hours of CH. While the loss of total AFB1-DNA adducts during CH was reflected in recovery of viability, the potential to form transformed foci reached a maximum after 16 hours of CH and then decreased with continued CH below the initial value. Therefore, no simple relationship exists between the concentration of the total adducts AFB1-N7-Gua and AFB1-triamino-Py at the time of release from CH and the potential to form transformed foci. However, DNA lesions or abnormal DNA configurations formed during CH as a consequence of the cellular processing of AFB1-DNA adducts may play a role in the transformation process.

  15. Building America Case Study: Cost Analysis of Roof-Only Air Sealing and Insulation Strategies on 1-1/2 Story Homes in Cold Climates, Minneapolis, MN (Fact Sheet)

    SciTech Connect

    Not Available

    2014-12-01

    The External Thermal and Moisture Management System (ETMMS), typically seen in deep energy retrofits, is a valuable approach for the roof-only portions of existing homes, particularly the 1 1/2-story home. It is effective in reducing energy loss through the building envelope, improving building durability, reducing ice dams, and providing opportunities to improve occupant comfort and health.

  16. Prevention of head louse infestation: a randomised, double-blind, cross-over study of a novel concept product, 1% 1,2-octanediol spray versus placebo

    PubMed Central

    Burgess, Ian F; Brunton, Elizabeth R; French, Rebecca; Burgess, Nazma A

    2014-01-01

    Objectives To determine whether regular use of a spray containing 1,2-octanediol 1%, which has been shown to inhibit survival of head lice, is able to work as a preventive against establishment of new infestations. Setting Randomised, double-blind, cross-over, community study in Cambridgeshire, UK. Participants 63 male and female schoolchildren aged 4–16 years judged to have a high risk of recurrent infestation. Only the youngest member of a household attending school participated. Interventions Participants were treated to eliminate lice, randomised between 1% octanediol or placebo sprays for 6 weeks then crossed-over to the other spray for 6 weeks. Parents applied the sprays at least twice weekly or more frequently if the hair was washed. Investigators monitored weekly for infestation and replenished supplies of spray. Primary and secondary outcome measures The primary endpoint was the time taken until the first infestation event occurred. The secondary measure was safety of the product in regular use. Results Intention-to-treat analysis found a total of 32 confirmed infestations in 20 participants, with 9 of them infested while using both products. In these nine participants the time to first infestation showed a significant advantage to 1% octanediol (p=0.0129). Per-protocol analysis showed only trends because the population included was not large enough to demonstrate significance. There were no serious adverse events and only two adverse events possibly related to treatment, one was a case of transient erythema and another of a rash that resolved after 5 days. Conclusions Routine use of 1% octanediol spray provided a significant level of protection from infestation. It was concluded that this product is effective if applied regularly and thoroughly. Trial registration number ISRCTN09524995. PMID:24879825

  17. Synthesis and Antimicrobial Screening of Novel 4-Substituted Phenyl-5-[1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-yl]-2H-1,2,4-triazole-3-thiones

    PubMed Central

    Bhandari, Namratha; Gaonkar, Santosh L.

    2014-01-01

    The paper describes a convenient method for the preparation of 4-substituted phenyl-5-[1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-yl]-2H-1,2,4-triazole-3-thiones. The structures of the synthesized compounds are established by the results of LCMS, 1H NMR, 13C NMR, and IR and elemental analyses. The mercaptotriazoles are indicated to be in thione form by 1H NMR spectra. All the synthesized compounds have been screened for antibacterial and antifungal activities. Compounds 12d and 12h exhibit encouraging results, while the remaining compounds show moderate activities. On the basis of spectral studies, formation of 2-amino-1,3,4-thiadiazoles from the isobenzofuran acyl thiosemicarbazides 11(a–h) is ruled out. PMID:27379269

  18. Electrical Properties of NASICON-type Structured Li1.3Al0.3Ti1.7(PO4)3 Solid Electrolyte Prepared by 1,2-Propylene glycol-assisted Sol-gel Method

    NASA Astrophysics Data System (ADS)

    Zhang, Lin-chao; Chen, Peng; Hu, Zhang; Chen, Chun-hua

    2012-12-01

    Lithium-ion conductor Li1.3Al0.3Ti1.7(PO4)3 with an ultrapure NASICON-type phase is synthesized by a 1,2-propylene glycol (1,2-PG)-assisted sol-gel method and characterized by differential thermal analysis-thermo gravimetric analysis, X-ray diffraction, scanning electron microscopy, electrochemical impedance spectroscopy, and chronoamperometry test. Due to the use of 1,2-PG, a homogeneous and light yellow transparent precursor solution is obtained without the precipitation of Ti4+ and Al3+ with PO43-. Well crystallized Li1.3Al0.3Ti1.7(PO4)3 can be prepared at much lower temperatures from 850 °C to 950 °C within a shorter synthesis time compared with that prepared at a temperature above 1000 °C by a conventional solid-state reaction method. The lithium ionic conductivity of the sintered pellets is up to 0.3 mS/cm at 50 °C with an activation energy as low as 36.6 kJ/mol for the specimen pre-sintered at 700 °C and sintered at 850 °C. The high conductivity, good chemical stability and easy fabrication of the Li1.3Al0.3Ti1.7(PO4)3 provide a promising candidate as solid electrolyte for all-solid-state Li-ion rechargeable batteries.

  19. A Sequential Method to Prepare Polymorphs and Solvatomorphs of [Fe(1,3-bpp)2 ](ClO4 )2 ⋅nH2 O (n=0, 1, 2) with Varying Spin-Crossover Behaviour.

    PubMed

    Bartual-Murgui, Carlos; Codina, Carlota; Roubeau, Olivier; Aromí, Guillem

    2016-08-26

    Two polymorphs of the spin crossover (SCO) compound [Fe(1,3-bpp)2 ](ClO4 )2 (1 and 2; 1,3-bpp=2-(pyrazol-1-yl)-6-(pyrazol-3-yl)pyridine) were prepared using a novel, stepwise procedure. Crystals of 1 deposit from dry solvents, while 2 is obtained from a solid-state procedure, by sequentially removing lattice H2 O molecules from the solvatomorph [Fe(1,3-bpp)2 ](ClO4 )2 ⋅2 H2 O (2⋅2 H2 O), using single-crystal-to-single-crystal (SCSC) transformations. Hydrate 2⋅2 H2 O is obtained through the same reaction as 1, now with 2.5 % of water added. Compounds 2 and 2⋅2 H2 O are unstable in the atmosphere and absorb or lose one equivalent of water, respectively, to both yield the stable solvatomorph [Fe(1,3-bpp)2 ](ClO4 )2 ⋅H2 O (2⋅H2 O), also following SCSC processes. The four derivatives have been characterised by single-crystal X-ray diffraction (SCXRD). Furthermore, the homogeneity of the various compounds as well as their SCSC interconversions have been confirmed by powder X-ray diffraction (PXRD). Polymorphs 1 and 2 exhibit abrupt SCO behaviour near room temperature with T1/2↑ =279/316 K and T1/2↓ =276/314 K (near 40 K of shift) and different cooperativity. PMID:27483197

  20. Cascade alkylarylation of substituted N-allylbenzamides for the construction of dihydroisoquinolin-1(2H)-ones and isoquinoline-1,3(2H,4H)-diones

    PubMed Central

    Qian, Ping; Du, Bingnan; Jiao, Wei; Mei, Haibo

    2016-01-01

    Summary An oxidative reaction for the synthesis of 4-alkyl-substituted dihydroisoquinolin-1(2H)-ones with N-allylbenzamide derivatives as starting materials has been developed. The radical alkylarylation reaction proceeds through a sequence of alkylation and intramolecular cyclization. The substituent on the C–C double bond was found to play a key role for the progress of the reaction to give the expected products with good chemical yields. Additionally, N-methacryloylbenzamides were also suitable substrates for the current reaction and provided the alkyl-substituted isoquinoline-1,3(2H,4H)-diones in good yield. PMID:26977189

  1. Synthesis, supramolecularity and in vitro antimicrobial activity of 3a,8a-dihydroxy-2-thioxo-1,3,3a,8a-tetrahydroindeno[1,2- d]imidazol-8(2 H)-one

    NASA Astrophysics Data System (ADS)

    Ghalib, Raza Murad; Hashim, Rokiah; Alshahateet, Solhe F.; Mehdi, Sayed Hasan; Sulaiman, Othman; Murugaiyah, Vikneswaran; Aruldass, Claira Arul

    2011-11-01

    The solid-state structure of 3a,8a-dihydroxy-2-thioxo-1,3,3a,8a-tetrahydroindeno[1,2- d]imidazol-8(2 H)-one (3) was determined using X-ray single crystal technique. Its non-covalent interactions were analyzed carefully in terms of crystal engineering and supramolecular chemistry. Multiple sulfur-hydrogen and oxygen-hydrogen interactions are present in the structure, most commonly involving bifurcated H⋯S⋯H motifs which resulted in formation interesting centrosymmetric dimmers. This compound demonstrated comparable antimicrobial activity to that of clinically used antimicrobial agents against selected microorganisms.

  2. Long-range ordering in the Bi 1-xAe xFeO 3-x/2 perovskites: Bi 1/3Sr 2/3FeO 2.67 and Bi 1/2Ca 1/2FeO 2.75

    NASA Astrophysics Data System (ADS)

    Lepoittevin, C.; Malo, S.; Barrier, N.; Nguyen, N.; Van Tendeloo, G.; Hervieu, M.

    2008-10-01

    Two-ordered perovskites, Bi 1/3Sr 2/3FeO 2.67 and Bi 1/2Ca 1/2FeO 2.75, have been stabilized and characterized by transmission electron microscopy, Mössbauer spectroscopy and X-ray powder diffraction techniques. They both exhibit orthorhombic superstructures, one with a≈ b≈2 ap and c≈3 ap (S.G.: Pb2 n or Pbmn) for the Sr-based compound and one with a≈ b≈2 ap and c≈8 ap (S.G.: B222, Bmm2, B2 mm or Bmmm) for the Ca-based one. The high-resolution transmission electron microscopy (HRTEM) images evidence the existence of one deficient [FeO x] ∞ layer, suggesting that Bi 1/3Sr 2/3FeO 2.67 and Bi 1/2Ca 1/2FeO 2.75 behave differently compared to their Ln-based homolog. The HAADF-STEM images allow to propose a model of cation ordering on the A sites of the perovskite. The Mössbauer analyses confirm the trivalent state of iron and its complex environment with three types of coordination. Both compounds exhibit a high value of resistivity and the inverse molar susceptibility versus temperature curves evidence a magnetic transition at about 730 K for the Bi 1/3Sr 2/3FeO 2.67 and a smooth reversible transition between 590 and 650 K for Bi 1/2Ca 1/2FeO 2.75.

  3. (E)-2-boryl-1,3-butadiene derivatives of the 10-TMS-9-BBDs: highly selective reagents for the asymmetric synthesis of anti-1,2-disubstituted 3,4-pentadien-1-ols.

    PubMed

    González, Javier R; González, Ana Z; Soderquist, John A

    2009-07-29

    The efficient stepwise construction of optically pure trans-4-substituted 2-boryl-1,3-butadienes 6 is described. Hydroboration of 1-alkynes with either enantiomeric form of 3 leads to the pure trans-1-alkenylboranes 4 which undergo addition of alpha-ethoxyvinyllithium followed by a BF(3)-mediated 1,2-B-->C vinylic group migration to provide 6. These organoboranes 6 serve as a new type of asymmetric allylborating agent providing an extremely selective protocol for the preparation of anti-1,2-disubstituted 3,4-pentadien-1-ols 8 as essentially single diastereomers in enantiomerically pure form. One example of a cis-2-boryl-1,3-butadiene (9) was prepared through a Grignard procedure. It was found to provide the corresponding syn-alcohol 11. The utility of 8 was demonstrated in their conversion to substituted beta-hydroxy acids 12 through ozonolysis and to substituted alpha,beta-unsaturated-delta-lactones 13 through Ru-catalyzed cyclocarbonylation. PMID:19580266

  4. GYF-17, a chloride substituted 2-(2-phenethyl)-chromone, suppresses LPS-induced inflammatory mediator production in RAW264.7 cells by inhibiting STAT1/3 and ERK1/2 signaling pathways.

    PubMed

    Zhu, Zhixiang; Gu, Yufan; Zhao, Yunfang; Song, Yuelin; Li, Jun; Tu, Pengfei

    2016-06-01

    GYF-17, a 2-(2-phenethyl)-chromone derivative, was isolated from agarwood and showed superior activity of inhibiting NO production of RAW264.7 cells induced by LPS in our preliminary pharmacodynamic screening. In order to develop novel therapeutic drug for acute and chronic inflammatory disorders, the anti-inflammatory activity and underlying mechanism of GYF-17 were investigated in LPS-induced RAW264.7 cells. The results showed that GYF-17 could reduce LPS-induced expression of iNOS and then result in the decrement of NO production. More meaningful, the expression and secretion of key pro-inflammatory factors, including TNF-α, IL-6 and IL-1β, were intensively inhibited by GYF-17. Furthermore, GYF-17 also down regulated the expression of COX2 and the production of PGE2 which plays important role in causing algesthesia during inflammatory response. In mechanism study, GYF-17 selectively suppressed phosphorylation of STAT1/3 and ERK1/2 during the activation of NF-κB, MAPK and STAT signaling pathways induced by LPS. Collectively, GYF-17 can intensively suppress the production of LPS-induced inflammatory mediators in RAW264.7 cells by inhibiting STAT1/3 and ERK1/2 signaling pathways and thereby shows great potential to be developed into therapeutic drug for inflammatory diseases. PMID:27064545

  5. Determination of high mitochondrial membrane potential in spermatozoa loaded with the mitochondrial probe 5,5',6,6'-tetrachloro-1,1',3,3'-tetraethylbenzimidazolyl-carbocyanine iodide (JC-1) by using fluorescence-activated flow cytometry.

    PubMed

    Guthrie, H David; Welch, Glenn R

    2008-01-01

    A flow cytometric method was developed to identify viable, energized sperm cells with high mitochondrial inner transmembrane potential (Deltapsi(m)), >80-100 mV using the mitochondrial probe 5,5',6,6'-tetrachloro-1,1',3,3'-tetraethylbenzimidazolylcarbocyanine iodide (JC-1) and the impermeant nuclear stain propidium iodine (PI). This flow cytometric method is described in detail here. When in contact with membranes possessing a high Deltapsi(m), JC-1 forms aggregates (J(agg)) that are fluorescent at 590 nm in response to 488 nm excitation. We found that the reactive oxygen species generator, menadione reduced sperm motility and reduced Deltapsi(m) in a dose responsive fashion that was closely correlated with the loss of motility. PMID:19082941

  6. Synthesis of 3,4-dihydro-2H-1,2-benzothiazine-3-carboxylic acid 1,1-dioxides and their evaluation as ligands for NMDA receptor glycine binding site.

    PubMed

    Bluke, Zanda; Paass, Einars; Sladek, Meik; Abel, Ulrich; Kauss, Valerjans

    2016-08-01

    A series of 2-substituted 3,4-dihydro-2H-1,2-benzothiazine-3-carboxylic acid 1,1-dioxides were synthesized and evaluated for their affinity to the glycine binding site of the N-methyl-d-aspartate (NMDA) receptor. The binding affinity was determined by the displacement of radioligand [(3)H]MDL-105,519 from rat cortical membrane preparations. The most attractive structures in the search for prospective NMDA receptor ligands were identified to be 2-arylcarbonylmethyl substituted 3,4-dihydro-2H-1,2-benzothiazine-3-carboxylic acid 1,1-dioxides. It has been demonstrated for the first time that the replacement of NH group in the ligand by sp(3) CH2 is tolerated. This finding may pave the way for previously unexplored approaches for designing new ligands of the NMDA receptor. PMID:26114309

  7. The thioantimonate anion SbS{sub 3}{sup 3-} acting as ligand: Syntheses, crystal structures and selected properties of [Mn(1,2-chxn){sub 2}SbS{sub 3}H] and [Cr(1,3-dap){sub 2}SbS{sub 3}

    SciTech Connect

    Seidlhofer, B.; Spetzler, V.; Naether, C.; Bensch, W.

    2012-03-15

    Two new isolated thioantimonates [Mn(1,2-chxn){sub 2}SbS{sub 3}H] (1) (1,2-chxn=1,2-diaminocyclohexane) and [Cr(1,3-dap){sub 2}SbS{sub 3}] (2) (1,3-dap=1,3-diaminopropane) were synthesized under solvothermal conditions. The crystal structures of 1 and 2 consist of neutral Mn{sup 2+} or Cr{sup 3+} complexes with the transition metal cations being in a distorted octahedral environment of four nitrogen atoms of 1,2-chxn resp. 1,3-dap and two sulphur atoms of the bidentate SbS{sub 3}{sup 3-} unit. Compound 1 is remarkable because charge neutrality is achieved by the presence of Mn{sup 2+} and a SH group which was never observed before. In both compounds intermolecular S Midline-Horizontal-Ellipsis H bonding interactions connect the complexes into higher dimensionality. Compound 1 crystallizes in the monoclinic space group P2{sub 1}/c with a=21.5440(16) A, b=6.9295(3) A, c=13.9276(10) A and {beta}=102.692(8) Degree-Sign . Compound 2 crystallizes in the orthorhombic space group Pbca with a=8.5999(2), b=15.9741(4) and c=21.6770(7) A. - Graphical Abstract: The two new compounds [Mn(1,2-chxn){sub 2}SbS{sub 3}H] and [Cr(1,3-dap){sub 2}SbS{sub 3}] contain the SbS{sub 3}{sup 3-} anion acting as bidentate ligand. Highlights: Black-Right-Pointing-Pointer New isolated thioantimonates(III) with SbS{sub 3}{sup 3-} anion acting as a bidentate ligand. Black-Right-Pointing-Pointer Charge neutrality through protonated sulphur atom. Black-Right-Pointing-Pointer First neutral Mn{sup 2+} complex chelated by bidentate amines and SbS{sub 3}{sup 3-} pyramid.

  8. Homoepitaxial growth of dense ZnO(0 0 0 1) and ZnO (1 1 2 bar0) films via MOVPE on selected ZnO substrates

    NASA Astrophysics Data System (ADS)

    Pierce, J. M.; Adekore, B. T.; Davis, R. F.; Stevie, F. A.

    2005-09-01

    Deposition via metalorganic vapor phase epitaxy of a low-temperature (480 °C) layer followed by a high-temperature (800 °C) densification step was employed for the growth of each ∼200 nm thick, contiguous ZnO(0 0 0 1) layer on a ZnO(0 0 0 1)-oriented substrate. Multiple iterations of this process resulted in films as thick as 2 μm. Ultra-high-purity (UHP) O2 served as the principal source of atomic oxygen; however, nitrous oxide (N2O) and nitrogen dioxide (NO2) were also investigated as potential oxygen sources in the pure state as well as in mixtures with oxygen produced in the chamber and for nitrogen doping of the growing (0 0 0 1) films. Carbon and hydrogen, derived from the decomposition of the diethylzinc precursor, and N were incorporated into the films primarily during the low-temperature step. Films grown using N2O+O2 contained an average of 5×1017 cm-3 atomic nitrogen; films using NO2+O2 had an average nitrogen concentration of 9×1019 cm-3. The low-temperature growths on ZnO(0 0 0 1) using O2 and N2O+O2 resulted in the formation of a needle microstructure; a spaghetti-like network microstructure formed when using NO2+O2 at the same temperature. Lateral growth at 800 °C from sites within the needle and network microstructures resulted in dense films containing shallow hexagonal pits that increased in number and depth with an increase in film thickness. Triple-axis XRD measurements indicated that the crystal structure of the films mimic the underlying substrates. Growth on [1 1 2bar 0]-oriented ZnO substrates at the single temperature of 600 °C resulted in a dense film composed of needles oriented in-plane along [0 0 0 1]. Atomic force microscopy and secondary ion mass spectroscopy revealed an rms value of 5.4 nm and hydrogen of concentration of 6.5×1018 with the carbon concentration below the detection limit of 1.3×1019 atoms/cm3.

  9. Morphotropic domain structures and dielectric relaxation in piezo-/ferroelectric Pb(In1/2Nb1/2)O3-Pb(Zn1/3Nb2/3)O3-PbTiO3 single crystals

    NASA Astrophysics Data System (ADS)

    Li, Tao; Chen, Chang; Ye, Mao; Qiu, Ximei; Lin, Peng; Xiong, Xinbo; Zeng, Xierong; Huang, Haitao; Ke, Shanming

    2016-05-01

    The domain structures, phase transitions and dielectric relaxation of relaxor-based piezo-/ferroelectric (1-x)Pb(In1/2Nb1/2)O3-0.33Pb(Zn1/3Nb2/3)O3-xPbTiO3 (x=0.30, 0.34, 0.37, and 0.42) single crystals, abbreviated as PIN-PZN-PT, grown by flux method, have been analyzed by polarized light microscope and dielectric spectroscopy. The dielectric relaxation was described by the Curie-Weiss law and Lorentz-type quadratic equation. The substitution of Ti4+ ions for the B-site complex (Zn1/3Nb2/3)4+ and (In1/2Nb1/2)4+ ions results in a long-range symmetry breaking, as revealed by the formation of birefringent domains. Single crystal of PIN-PZN-PT with morphotropic compositions exhibit complex domain structures, which are composed of both rhombohedral and tetragonal phases intimately mixed together. The domain structures, the sequence and temperature of phase transitions have been interpreted in relation to the morphotropic phase boundary behavior of the PIN-PZN-PT system. The analysis of morphotropic domain structures and phase transitions provides a better understanding of the microscopic mechanisms of the enhanced piezoelectric properties recently disclosed in the PIN-PZN-PT and other PZN-based piezocrystals.

  10. A transient exchange of the photosystem II reaction center protein D1:1 with D1:2 during low temperature stress of Synechococcus sp. PCC 7942 in the light lowers the redox potential of QB.

    PubMed

    Sane, P V; Ivanov, Alexander G; Sveshnikov, Dmitry; Huner, Norman P A; Oquist, Gunnar

    2002-09-01

    Upon exposure to low temperature under constant light conditions, the cyanobacterium Synechococcus sp. PCC 7942 exchanges the photosystem II reaction center D1 protein form 1 (D1:1) with D1 protein form 2 (D1:2). This exchange is only transient, and after acclimation to low temperature the cells revert back to D1:1, which is the preferred form in acclimated cells (Campbell, D., Zhou, G., Gustafsson, P., Oquist, G., and Clarke, A. K. (1995) EMBO J. 14, 5457-5466). In the present work we use thermoluminescence to study charge recombination events between the acceptor and donor sides of photosystem II in relation to D1 replacement. The data indicate that in cold-stressed cells exhibiting D1:2, the redox potential of Q(B) becomes lower approaching that of Q(A). This was confirmed by examining the Synechococcus sp. PCC 7942 inactivation mutants R2S2C3 and R2K1, which possess only D1:1 or D1:2, respectively. In contrast, the recombination of Q(A)(-) with the S(2) and S(3) states did not show any change in their redox characteristics upon the shift from D1:1 to D1:2. We suggest that the change in redox properties of Q(B) results in altered charge equilibrium in favor of Q(A). This would significantly increase the probability of Q(A)(-) and P680(+) recombination. The resulting non-radiative energy dissipation within the reaction center of PSII may serve as a highly effective protective mechanism against photodamage upon excessive excitation. The proposed reaction center quenching is an important protective mechanism because antenna and zeaxanthin cycle-dependent quenching are not present in cyanobacteria. We suggest that lowering the redox potential of Q(B) by exchanging D1:1 for D1:2 imparts the increased resistance to high excitation pressure induced by exposure to either low temperature or high light. PMID:12105211

  11. 6-amino-4-oxo-1,3-diphenyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carbonyl derivatives as a new class of potent inhibitors of Interleukin-8-induced neutrophil chemotaxis.

    PubMed

    Cesarini, Sara; Spallarossa, Andrea; Ranise, Angelo; Bruno, Olga; Arduino, Nicoletta; Bertolotto, Maria; Dallegri, Franco; Tognolini, Massimiliano; Gobbetti, Thomas; Barocelli, Elisabetta

    2009-05-15

    A series of 6-amino-4-oxo-1,3-diphenyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carbonyl derivatives was synthesized. The compounds demonstrated to be novel, potent and selective inhibitors of Interleukin-8-induced human neutrophil chemotaxis. A SAR study was performed by varying the carbonyl function at position 5 and the chain linked to the amino group at position 6 of the scaffold. All the compounds of the series displayed inhibitory activity at nano- or picomolar concentrations against Interleukin-8-driven migration and no activity against fMLP- and C5a-induced chemotaxis. The binding tests of selected compounds on CXCR1 and CXCR2 receptors were negative. The most potent derivative showed in vivo efficacy in a mouse model of Zymosan-induced peritonitis. PMID:19394230

  12. Synthesis of solution-phase combinatorial library of 4,6-diamino-1,2-dihydro-1,3,5-triazine and identification of new leads against A16V+S108T mutant dihydrofolate reductase of Plasmodium falciparum.

    PubMed

    Vilaivan, Tirayut; Saesaengseerung, Neungruthai; Jarprung, Deanpen; Kamchonwongpaisan, Sumalee; Sirawaraporn, Worachart; Yuthavong, Yongyuth

    2003-01-17

    An efficient method to synthesize solution-phase combinatorial library of 1-aryl-4,6-diamino-1,2-dihydro-1,3,5-triazine was developed. The strategy involved an acid-catalyzed cyclocondensation between arylbiguanide hydrochlorides and carbonyl compounds in the presence of triethyl orthoacetate as water scavenger. A 96-membered combinatorial library was constructed from 6 aryl biguanides and 16 carbonyl compounds. Screening of the library by iterative deconvolution method revealed two candidate leads which are equally active against wild-type Plasmodium falciparum dihydrofolate reductase, but are about 100-fold more effective against the A16V+S108T mutant enzyme as compared to cycloguanil. PMID:12470716

  13. Synthesis and biological evaluation of a novel series of heterobivalent muscarinic ligands based on xanomeline and 1-[3-(4-butylpiperidin-1-yl)propyl]-1,2,3,4-tetrahydroquinolin-2-one (77-LH-28-1).

    PubMed

    Bonifazi, Alessandro; Yano, Hideaki; Del Bello, Fabio; Farande, Aniket; Quaglia, Wilma; Petrelli, Riccardo; Matucci, Rosanna; Nesi, Marta; Vistoli, Giulio; Ferré, Sergi; Piergentili, Alessandro

    2014-11-13

    Novel bitopic hybrids, based on the M1/M4 muscarinic acetylcholine receptor (mAChR) orthosteric agonist xanomeline (1) and the putative M1 mAChR allosteric agonist 1-[3-(4-butylpiperidin-1-yl)propyl]-1,2,3,4-tetrahydroquinolin-2-one (77-LH-28-1, 3) connected by an aliphatic linker of variable length, were prepared. The novel heterobivalent hybrids 4a-f along with the intermediate alcohols 5a-f were pharmacologically evaluated in radioligand binding assays and some of them for their functional efficacies in bioluminescence resonance energy transfer (BRET)-based assays to give an insight into the structure-activity relationships of bivalent and linker-attached compounds in mAChRs. The hybrid 4d exhibited high efficacy for β-arrestin2 engagement in M1 mAChR and alcohol 5c behaved much like 3 at M1 mAChR and showed full antagonism in both Gi activation and β-arrestin2 engagement at M4 mAChR. Moreover, docking simulations on the M1 mAChR model were performed to elucidate how the binding mode of the proposed compounds is influenced by the linker length. PMID:25275964

  14. Theoretical studies on a new high energy density compound 6-amino-7-nitropyrazino[2,3-e][1,2,3,4]tetrazine 1,3,5-trioxide (ANPTTO).

    PubMed

    Wang, Tianyi; Zheng, Chunmei; Yang, Junqing; Zhang, Xueli; Gong, Xuedong; Xia, Mingzhu

    2014-06-01

    The derivatives of 1,2,3,4-tetrazine may be promising candidates for high-energy density compounds and are receiving more and more attentions. In this study, a new derivative 6-amino-7-nitropyrazino[2,3-e][1,2,3,4]tetrazine 1,3,5-trioxide (ANPTTO) has been designed. The geometrical structure and IR spectrum in the gas phase were studied at the B3LYP/6-31G* level of density functional theory (DFT). The crystal structure was predicted by molecular mechanics method and refined by the GGA/BOP function of periodic DFT with the basis set of TNP. The gas phase enthalpy of formation was calculated by the homodesmotic reaction method. The enthalpy of sublimation and solid phase enthalpy of formation were also predicted. The detonation properties were estimated with the Kamlet-Jacobs equations based on the predicted density and enthalpy of formation in solid state. The available free space in the lattice and resonance energy were calculated to evaluate its stability. ANPTTO has a high stability and is a promising high energetic component with the density >2 g · cm(-3), detonation velocity >9000 m · s(-1), and detonation pressure >40 GPa. A synthetic route was proposed to provide a consideration for further study. PMID:24859447

  15. Radiosynthesis and preliminary PET evaluation of (18)F-labeled 2-(1-(3-fluorophenyl)-2-oxo-5-(pyrimidin-2-yl)-1,2-dihydropyridin-3-yl)benzonitrile for imaging AMPA receptors.

    PubMed

    Yuan, Gengyang; Jones, Graham B; Vasdev, Neil; Liang, Steven H

    2016-10-01

    To prompt the development of (18)F-labeled positron emission tomography (PET) tracers for the α-amino-3-hydroxy-5-methyl-4-isoxazolepropionic acid (AMPA) receptor, we have prepared (18)F-labeled 2-(1-(3-fluorophenyl)-2-oxo-5-(pyrimidin-2-yl)-1,2-dihydropyridin-3-yl)benzonitrile ([(18)F]8). The radiosynthesis was achieved by a one-pot two-step method that utilized a spirocyclic hypervalent iodine(III) mediated radiofluorination to prepare the (18)F-labeled 1-bromo-3-fluorobenzene ([(18)F]15) intermediate with K(18)F. A subsequent copper(I) iodide mediated coupling reaction was carried out with 2-(2-oxo-5-(pyrimidin-2-yl)-1,2-dihydropyridin-3-yl)benzonitrile (10) to [(18)F]8 in 10±2% uncorrected radiochemical yield relative to starting (18)F-fluoride with >99% radiochemical purity and 29.6±7.4Gbq/μmol specific activity at the time of injection. PET imaging studies with the title radiotracer in normal mice demonstrated good brain uptake (peak standardized uptake value (SUV)=2.3±0.1) and warrants further in vivo validation. PMID:27546294

  16. Note: High-power piezoelectric transformer fabricated with ternary relaxor ferroelectric Pb(Mg(1/3)Nb(2/3))O3-Pb(In(1/2)Nb(1/2))O3-PbTiO3 single crystal.

    PubMed

    Wang, Qing; Ma, Chuanguo; Wang, Feifei; Liu, Bao; Chen, Jianwei; Luo, Haosu; Wang, Tao; Shi, Wangzhou

    2016-03-01

    A plate-shaped piezoelectric transformer was designed and fabricated using ternary relaxor ferroelectric single crystal Pb(Mg(1/3)Nb(2/3))O3-Pb(In(1/2)Nb(1/2))O3-PbTiO3. Both the input and output sections utilized the transverse-extensional vibration mode. The frequency and load dependences of the electrical properties for the proposed transformer were systematically studied. Results indicated that under a matching load resistance of 14.9 kΩ, a maximum output power of 2.56 W was obtained with the temperature rise less than 5 °C. The corresponding power density reached up to 50 W/cm(3). This ternary single-crystal transformer had potential applications in compact-size converters requiring high power density. PMID:27036838

  17. Anomalies in the sound velocities of [011]-oriented Pb(In1/2Nb1/2)O3-Pb(Mg1/3Nb2/3)O3-PbTiO3 single crystals studied by using Brillouin light scattering

    NASA Astrophysics Data System (ADS)

    Kim, Tae Hyun; Kojima, Seiji; Ko, Jae-Hyeon

    2016-06-01

    The acoustic properties of [011]-oriented Pb(In1/2Nb1/2)O3-Pb(Mg1/3Nb2/3)O3-PbTiO3 single crystals were studied by using Brillouin spectroscopy over a wide temperature range under unpoled and poled conditions. Poling the crystal along the [011] direction induced significant changes in the sound velocity and the acoustic attenuation coefficient of both the longitudinal and the transverse acoustic modes at several characteristic temperatures. These acoustic anomalies could be attributed to changes in the polar character from macroscopic ferroelectric domains to mesoscopic polar regions along with quasi-static polar nanoregions and then to dynamic polar nanoregions upon heating the poled crystal.

  18. Phonon modes and local polar distortions in nanoclusters of Pb(In1/2Nb1/2)O3-Pb(Mg1/3Nb2/3)O3-PbTiO3 crystals probed by terahertz reflectance spectra and Raman scattering

    NASA Astrophysics Data System (ADS)

    Zhu, J. J.; Zhang, J. Z.; Xu, G. S.; Zhang, X. L.; Hu, Z. G.; Chu, J. H.

    2015-05-01

    Optic phonons and lattice vibrations of Pb(In1/2Nb1/2)O3-Pb(Mg1/3Nb2/3)O3-PbTiO3 single crystals near the morphotropic phase boundary (MPB) are determined by terahertz (THz) reflectance spectra in a temperature range of 5.5-300 K. Raman scattering is measured with a He-Ne laser with a wavelength of 632.8 nm as the exciting source. On cooling from 300 K, the A1 component of the splitting TO1 mode hardens, which follows the Cochran law with a critical softening temperature of 761-861 K. Moreover, the E component of the soft mode is heavily damped around 0.81 THz (27 cm  -  1). Additional polar phonon modes, which are forbidden in the cubic structure, are activated due to the broken cubic symmetry in polar clusters.

  19. Note: High-power piezoelectric transformer fabricated with ternary relaxor ferroelectric Pb(Mg1/3Nb2/3)O3-Pb(In1/2Nb1/2)O3-PbTiO3 single crystal

    NASA Astrophysics Data System (ADS)

    Wang, Qing; Ma, Chuanguo; Wang, Feifei; Liu, Bao; Chen, Jianwei; Luo, Haosu; Wang, Tao; Shi, Wangzhou

    2016-03-01

    A plate-shaped piezoelectric transformer was designed and fabricated using ternary relaxor ferroelectric single crystal Pb(Mg1/3Nb2/3)O3-Pb(In1/2Nb1/2)O3-PbTiO3. Both the input and output sections utilized the transverse-extensional vibration mode. The frequency and load dependences of the electrical properties for the proposed transformer were systematically studied. Results indicated that under a matching load resistance of 14.9 kΩ, a maximum output power of 2.56 W was obtained with the temperature rise less than 5 °C. The corresponding power density reached up to 50 W/cm3. This ternary single-crystal transformer had potential applications in compact-size converters requiring high power density.

  20. Bis(2,2′-bi-1H-imidazole)­copper(II) bis­(1,1,3,3-tetra­cyano-2-eth­oxy­propenide)

    PubMed Central

    Gaamoune, Bachir; Setifi, Zouaoui; Beghidja, Adel; El-Ghozzi, Malika; Setifi, Fatima; Avignant, Daniel

    2010-01-01

    In the title compound, [Cu(C6H6N4)2](C9H5N4O)2, the Cu2+ ion (site symmetry ) is coordinated by two N,N′-bidentate 2,2′-biimidazole (H2biim) ligands, generating a square-planar CuN4 geometry. The dihedral angle between the aromatic rings in the ligand is 0.70 (9)°. In the polynitrile 1,1,3,3-tetra­cyano-2-eth­oxy­propenide (tcnoet) anion, the C—N, C—C and C—O bond lengths indicate extensive electronic delocalization. An alternative description for the metal-ion geometry is an extremely distorted CuN6 octa­hedron, with two N-bonded tcnoet anions completing the coordination. In the crystal, the components are linked by N—H⋯N and C—H⋯N inter­actions. PMID:21588113

  1. Blue phosphorescent organic light-emitting devices utilizing cesium–carbonate-doped 2,4,6-tris(2',4'-difluoro-[1,1'- biphenyl]-4-yl)-1,3,5-triazine

    SciTech Connect

    Swensen, James S.; Rainbolt, James E.; Wang, Liang; Koech, Phillip K.; Polikarpov, Evgueni; Padmaperuma, Asanga B.; Gaspar, Daniel J.

    2011-01-20

    We report an alternative, high yielding synthesis for the known compound 2,4,6-tris(2',4'-difluoro-[1,1'-biphenyl]-4-yl)-1,3,5-triazine, (tris-(dFB)Tz). The lowest occupied molecular orbital energy for tris-(dFB)Tz is calculated to be -3.5 eV via electrochemical characterization. The deep ELUMO of tris-(dFB)Tz affords a material with excellent electron acceptor characteristics for use in n-doped electron transport layers. Tris-(dFB)Tz shows a four order of magnitude increase in the number of carriers upon doping with 8 wt.% Cs2CO3. Enhanced electron injection was also observed upon doping with Cs2CO3, eliminating the need for a LiF injection layer. Blue phosphorescent OLEDs were fabricated using n-doped tris-(dFB)Tz electron transport layers. OLEDs with thick (700Å) Cs2CO3 doped tris-(dFB)Tz electron transport layers had lower operating voltage than OLEDS with an undoped electron transport layer of bis(diphenylphosphoryl)dibenzothiophene (PO15), which has previously been used in low voltage, high efficiency OLEDs. The tris-(dFB)Tz results indicate that aromatic substituted triazines may be promising materials for use as electron acceptors in n-doped organic electronic systems.

  2. Synthesis of (Z)-1-(1,3-diphenyl-1H-pyrazol-4-yl)-3-(phenylamino)prop-2-en-1-one derivatives as potential anticancer and apoptosis inducing agents.

    PubMed

    Srinivasa Reddy, T; Ganga Reddy, V; Kulhari, Hitesh; Shukla, Ravi; Kamal, Ahmed; Bansal, Vipul

    2016-07-19

    A series of (Z)-1-(1,3-diphenyl-1H-pyrazol-4-yl)-3-(phenylamino)prop-2-en-1-one derivatives were synthesized and characterized by (1)H and (13)C NMR, ESI-MS and HRMS. All the synthesized compounds were evaluated for their anticancer activity against HT-29, PC-3, A549 and U87MG human tumor cell lines. Most of the synthesized compounds displayed potent growth inhibition selectively of A549 cancer cells and did not show significant toxicity to the non-cancerous HaCaT cells. Some of the representative compounds, particularly, 16, 22 and 28 exhibited potent growth inhibition with IC50 values in the range of 1.25-3.98 μM, which are comparable or even better than the standard chemotherapeutic drug 5-fluorouracil. Preliminary mechanistic studies revealed that these compounds could effectively inhibit the migration ability of A549 cells. Flow-cytometry analysis revealed that the compounds treatment led to G2/M cell cycle arrest. Moreover, the compounds induced apoptosis in A549 cells through depolarization of mitochondrial membrane potential (DΨm) and increased reactive oxygen species (ROS) production, suggesting their potential to act as promising lead compounds for the development of cancer chemotherapeutics. PMID:27092413

  3. One-pot, four-component synthesis of novel cytotoxic agents 1-(5-aryl-1,3,4-oxadiazol-2-yl)-1-(1H-pyrrol-2-yl)methanamines.

    PubMed

    Ramazani, Ali; Khoobi, Mehdi; Torkaman, Azar; Nasrabadi, Fatemeh Zeinali; Forootanfar, Hamid; Shakibaie, Mojtaba; Jafari, Mandana; Ameri, Alieh; Emami, Saeed; Faramarzi, Mohammad Ali; Foroumadi, Alireza; Shafiee, Abbas

    2014-05-01

    A series of N-benzyl-1-(5-aryl-1,3,4-oxadiazol-2-yl)-1-(1H-pyrrol-2-yl)methanamines were synthesized via one-pot reaction of appropriate benzylamine, pyrrole-2-carbaldehyde, (N-isocyanimino)triphenylphosphorane, and a carboxylic acid. The anti-tumor potential of title compounds was tested against several cancer cell lines by using MTT assay. Some tested compounds including 5e, 5p and 5q exhibited comparable or better cytotoxic activity against A549, HT29 or HT1080 cells in comparison to the reference drug doxorubicin. Also, the cytotoxic activity of compounds 5d and 5n against MCF-7 was better than that of doxorubicin. Compound 5n with IC50 value of 4.3 μM was 4-fold more potent than doxorubicin. The structure-activity relationship study revealed that the introduction of halogen atoms on both 5-phenyl ring and N-benzyl part improved the cytotoxic activity against all tested cell lines. PMID:24681979

  4. Composition and structure of chemically prepared GaAs(1 1 1)A and (1 1 1)B surfaces

    NASA Astrophysics Data System (ADS)

    Tereshchenko, O. E.; Alperovich, V. L.; Terekhov, A. S.

    2006-02-01

    The (1 1 1)A and (1 1 1)B surfaces of GaAs chemically treated in HCl-isopropanol solution (HCl-iPA) and annealed in vacuum were studied by means of X-ray photoelectron spectroscopy (XPS), low-energy electron diffraction (LEED) and electron energy loss spectroscopy (EELS). To avoid uncontrolled contamination, chemical treatment and sample transfer into UHV were performed under pure nitrogen atmosphere. The HCl-iPA treatment removes gallium and arsenic oxides, with about 0.5-3 ML of elemental arsenic being left on the surface, depending on the crystallographic orientation. With the increase of the annealing temperature, a sequence of reconstructions were identified by LEED: (1 × 1) and (2 × 2) on the (1 1 1)A surface and (1 × 1), (2 × 2), (1 × 1), (3 × 3), (√19 × √19) on the (1 1 1)B surface. These sequences of reconstructions correspond to the decrease of surface As concentration. The structural properties of chemically prepared GaAs(1 1 1) surfaces were found to be similar to those obtained by decapping of As-capped epitaxial layers.

  5. Vapor-Liquid Equilibrium in the Mixture 1,1,2,2-Tetrachloroethane C2H2Cl4 + C3H3N Propenenitrile (EVLM1211, LB5648_E)

    NASA Astrophysics Data System (ADS)

    Cibulka, I.; Fontaine, J.-C.; Sosnkowska-Kehiaian, K.; Kehiaian, H. V.

    This document is part of Subvolume C 'Binary Liquid Systems of Nonelectrolytes III' of Volume 26 'Heats of Mixing, Vapor-Liquid Equilibrium, and Volumetric Properties of Mixtures and Solutions' of Landolt-Börnstein Group IV 'Physical Chemistry'. It contains the Chapter 'vapor-Liquid Equilibrium in the Mixture 1,1,2,2-Tetrachloroethane C2H2Cl4 + C3H3N Propenenitrile (EVLM1211, LB5648_E)' providing data from direct measurement of temperature at variable mole fraction in liquid phase and constant pressure.

  6. Design of new antifungal agents: synthesis and evaluation of 1-[(1H-indol-5-ylmethyl)amino]-2-phenyl-3-(1H-1,2,4-triazol-1-yl)propan-2-ols.

    PubMed

    Guillon, Rémi; Giraud, Francis; Logé, Cédric; Le Borgne, Marc; Picot, Carine; Pagniez, Fabrice; Le Pape, Patrice

    2009-10-15

    We previously reported on the design and synthesis of 1-[((hetero)aryl- or piperidinylmethyl)amino]-2-phenyl-3-(1H-1,2,4-triazol-1-yl)propan-2-ols showing various degrees of antifungal activity against Candida albicans and Aspergillus fumigatus strains. Now we have identified a series of 1-[(1H-indol-5-ylmethyl)amino] derivatives which exhibited potent MICs (<65 ng mL(-1)) against C. albicans strain. The synthesis and SAR behind the indole scaffold will be discussed. PMID:19762235

  7. Mapping Observations of the Horsehead Nebula and the NGC 2023 Region in the NH3 (1,1),(2,2) and (3,3) Lines with the Nobeyama 45 m Telescope

    NASA Astrophysics Data System (ADS)

    Ohashi, S.; Kitamura, Y.; Akashi, T.

    2013-10-01

    We performed mapping observations of the Horsehead Nebula and the NGC 2023 region in the NH3 (1,1), (2,2) and (3,3) lines. We identified five dense cores (Cores A to E), and estimated the masses and kinetic temperatures of the cores by analyzing the NH3 lines. For all the cores, the temperature tends to increase in the outer parts, suggesting heating due to the ionized gas from IC 434. Core B is discovered by this work and indicates a sign of infalling motion.

  8. Pd-Catalyzed Conversion of Alkynyl-λ(3)-iodanes to Alkenyl-λ(3)-iodanes via Stereoselective 1,2-Iodine(III) Shift/1,1-Hydrocarboxylation.

    PubMed

    Wu, Junliang; Deng, Xiaozhou; Hirao, Hajime; Yoshikai, Naohiko

    2016-07-27

    Alkynyl-λ(3)-iodanes have been established as alkynyl cation equivalents for the alkynylation of carbon- and heteroatom-based nucleophiles. Herein, we report an unprecedented reaction mode of this compound class, which features a Pd(II)-assisted 1,2-I(III) shift of an alkynylbenziodoxole. A Pd(II) catalyst mediates this shift and the subsequent interception of the transient vinylidene species with carboxylic acid (1,1-hydrocarboxylation). The product of this stereoselective rearrangement-addition reaction, β-oxyalkenylbenziodoxole, represents a novel and useful building block for further synthetic transformations. PMID:27419932

  9. Growth and characterization of high-Curie temperature Pb(Lu1/2Nb1/2)O3-Pb(Mg1/3Nb2/3)O3-PbTiO3 ternary single crystal by modified Bridgman technique

    NASA Astrophysics Data System (ADS)

    Chen, Jianwei; Li, Xiaobing; Zhao, Xiangyong; Zhang, Haiwu; Deng, Hao; Chen, Chao; Wang, Xi'an; Ren, Bo; Di, Wenning; Luo, Haosu

    2015-08-01

    A new relaxor-based ferroelectric ternary system Pb(Lu1/2Nb1/2)O3-Pb(Mg1/3Nb2/3)O3-PbTiO3 (PLN-PMN-PT), with a combination of a high-Curie temperature system Pb(Lu1/2Nb1/2)O3-PbTiO3 (PLN-PT) and a high piezoelectricity system Pb(Mg1/3Nb2/3)O3-PbTiO3 (PMN-PT), was investigated in this paper. Single crystal PLN-PMN-PT with dimensions of Φ20×45 mm3 was grown successfully by the modified Bridgman technique for the first time. The studies of structure and composition of the as-grown crystal showed structural consistency but compositional deviation along the growth direction. The <0 0 1>-oriented wafers of the PLN-PMN-PT single crystal showed excellent electrical properties at room temperature: ε33~4500, tanδ~0.5%, d33~2300 pC/N. The crystal was found to exhibit high Curie temperature (TC~176°C), rhombohedral-tetragonal phase transition temperature (TRT~108 °C) and coercive field (EC~8.1 kV/cm), superior to those of PMN-0.3PT single crystal. Studies of temperature dependence ferroelectric properties showed that high values of k33 and d33 could be maintained up to the TRT. These results showed that PLN-PMN-PT piezoelectric single crystal has a higher Curie temperature and coercive field with excellent electrical properties, making the crystal a promising candidate for high-power transducer applications in a broad temperature range.

  10. Frequency Dispersion of Longitudinal Ultrasonic Velocity and Attenuation in [001]c-Poled 0.24Pb(In1/2Nb1/2)O3–0.45Pb(Mg1/3Nb2/3)O3–0.31PbTiO3 Single Crystal

    PubMed Central

    Sun, Enwei; Cao, Wenwu; Han, Pengdi

    2013-01-01

    The frequency dispersion of ultrasonic velocity and attenuation in [001]c-poled 0.24Pb(In1/2Nb1/2)O3–0.45Pb(Mg1/3Nb2/3)O3–0.31PbTiO3 (PIN-0.45PMN-0.31PT) ternary single crystal were measured by ultrasonic spectroscopy from 25 to 100 MHz for the longitudinal wave. It was found that the velocity has a linear relationship with the frequency f, but the attenuation has a quadratic relation with f. The attenuation and frequency dispersion of the ternary system are lower than that of the (1−x)Pb(Mg1/3Nb2/3)O3–xPbTiO3 (PMN-PT) binary system and the coercive field also increased by a factor of 2.5, hence, the ternary single system is superior to the corresponding binary single-crystal system for high-frequency and high-power transducer applications. PMID:21859586

  11. Complete matrix properties of [001](c) and [011](c) poled 0.33Pb(In(1/2)Nb(1/2))O(3)-0.38Pb(Mg(1/3)Nb(2/3))O(3)-0.29PbTiO(3) single crystals.

    PubMed

    Sun, Enwei; Zhang, Rui; Wu, Fengmin; Cao, Wenwu

    2013-03-15

    The elastic, piezoelectric, and dielectric properties of [001](c) and [011](c) poled 0.33Pb(In(1/2)Nb(1/2))O(3)-0.38Pb(Mg(1/3)Nb(2/3))O(3)-0.29PbTiO(3) single crystals have been fully characterized at room temperature, and the temperature and frequency dependence of the dielectric susceptibility ε(33) were also measured. The depoling temperature of this crystal is more than 20 °C higher than that of the corresponding binary 0.71Pb(Mg(1/3)Nb(2/3))O(3)-0.29PbTiO(3) system. From the measured P-E hysteresis loops, the coercive fields along [001](c) and [011](c) directions have been determined to be 6.0 kV/cm and 6.6 kV/cm, respectively, which indicate that these domain engineered ternary relaxor-based ferroelectric single crystals are excellent candidates for high-power applications. PMID:23378702

  12. Comparison of conventional and synchrotron X-ray structure determinations of the adduct 1,2,4,5-tetrahydroxybenzene-2,5-dihydroxy-1,4-benzoquinone (1/1) and a conventional X-ray structure determination of 1,2,4,5-tetrahydroxybenzene monohydrate.

    PubMed

    Jene, P G; Pernin, C G; Ibers, J A

    2001-06-01

    The X-ray structure of 1,2,4,5-tetrahydroxybenzene (benzene-1,2,4,5-tetrol) monohydrate, C6H6O4*H2O, (I), reveals columns of 1,2,4,5-tetrahydroxybenzene parallel to the b axis that are separated by 3.364 (12) and 3.453 (11) A. Molecules in adjacent columns are tilted relative to each other by 27.78 (8) degrees. Water molecules fill the channels between the columns and are involved in hydrogen-bonding interactions with the 1,2,4,5-tetrahydroxybenzene molecules. The crystal structure of the adduct 1,2,4,5-tetrahydroxybenzene-2,5-dihydroxy-1,4-benzoquinone (1/1), C6H6O4*C6H4O4, (II), reveals alternating molecules of 1,2,4,5-tetrahydroxybenzene and 2,5-dihydroxy-1,4-benzoquinone (both lying on inversion centers), and a zigzag hydrogen-bonded network connecting molecules in three dimensions. For compound (II), the conventional X-ray determination, (IIa), is in very good agreement with the synchrotron X-ray determination, (IIb). When differences in data collection temperatures are taken into account, even the displacement parameters are in very good agreement. PMID:11408688

  13. Piezo-/dielectric properties of perovskite-structure high-temperature relaxor ferroelectrics: The Pb(Lu{sub 1/2}Nb{sub 1/2})O{sub 3}–Pb(Zn{sub 1/3}Nb{sub 2/3})O{sub 3}–PbTiO{sub 3} ternary ceramics

    SciTech Connect

    Li, Tao; Long, Xifa

    2014-03-01

    Graphical abstract: - Highlights: • Pb(Zn{sub 1/3}Nb{sub 2/3})O{sub 3}-based ternary ferroelectric ceramics were prepared by solid-state synthesis method. • Morphotropic phase boundary region has been determined by XRD, di-/piezoelectric properties. • The compositions near MPB region exhibit excellent piezoelectric properties. - Abstract: A new compositional system of relaxor ferroelectrics was investigated based on the high piezoelectricity Pb(Zn{sub 1/3}Nb{sub 2/3})O{sub 3}–PbTiO{sub 3} ferroelectric perovskite family. Compositions were fabricated near an estimated morphotropic phase boundary (MPB) of the Pb(Lu{sub 1/2}Nb{sub 1/2})O{sub 3}–Pb(Zn{sub 1/3}Nb{sub 2/3})O{sub 3}–PbTiO{sub 3} (PLZNT) ternary system by a two-step synthetic process. Their structures have been analyzed by means of X-ray diffraction technique. On the basis of X-ray powder diffraction, the morphotropic phase boundary (MPB) region for the ternary system was obtained. The Curie temperature T{sub C} of ternary system varied from 240 °C to 330 °C and the coercive fields E{sub c}s > 10 kV/cm. The values of piezoelectric coefficients d{sub 33} vary in the range of 260–450 pC/N with different PZN contents. It is worth noting that the optimum compositions were located at MPB region but near the tetragonal phase. The new PLZNT ceramics exhibit wider range of T{sub C}s and E{sub c}s, making it a promising material for high-powder ultrasound transducers using in a large temperature range.

  14. Synthesis, structural characterization, antibacterial activity and computational studies of new cobalt (II) complexes with 1,1,3,3-tetrakis (3,5-dimethyl-1-pyrazolyl)propane ligand

    NASA Astrophysics Data System (ADS)

    Beheshti, Azizolla; Safaeiyan, Forough; Hashemi, Faeze; Motamedi, Hossein; Mayer, Peter; Bruno, Giuseppe; Rudbari, Hadi Amiri

    2016-11-01

    Two new mono- and dinuclear Co(II) complexes namely [Co(tdmpp)Cl2]2·H2O (1) and [Co2(tdmpp)Cl4] (2) (where tdmpp = 1,1,3,3-tetrakis(3,5-dimethyl-1-pyrazolyl)propane) were prepared by one-pot reactions in methanol as a solvent. These compounds have been characterized by single crystal X-ray diffraction, elemental analysis, infrared spectroscopy, antibacterial activity and computational studies. In both complexes, Co (II) atom is tetrahedrally coordinated by two N atoms from one of the chelating bidentate bis(3,5-dimethylpyrazolyl)methane units of the tdmpp ligand and two Cl as terminal ligands. In these structures, the neighboring [Co(tdmpp)Cl2]2·H2O (1) and [Co2(tdmpp)Cl4] (2) molecules are joined together by the intermolecular Csbnd H⋯Cl hydrogen bonds to form a 1D chain structure. As a consequence of the intermolecular Csbnd H⋯π interactions these chains are further linked to generate a two-dimensional non-covalent bonded structure. The in vitro antibacterial activity studies of the free tdmpp ligand, compounds 1 and 2 show that the ability of these compounds to inhibit growth of the tested bacteria increase progressively from tdmpp to the dinuclear complex 2. Molecular-docking investigations between the five standard antibiotic, free tdmpp ligand, title complexes and five biological macromolecule enzymes (receptors) were carried out from using Autodock vina function. The results of docking studies confirmed that the metal complexes are more active than the free ligand. This is consistent with the results obtained by the antibacterial activities of these compounds.

  15. Theoretical investigation of a novel high density cage compound 4,8,11,14,15-pentanitro-2,6,9,13-tetraoxa-4,8,11,14,15-pentaazaheptacyclo[5.5.1.1(3,11).1(5,9)] pentadecane.

    PubMed

    Lin, He; Zhu, Shun-guan; Zhang, Lin; Peng, Xin-hua; Chen, Peng-yuan; Li, Hong-zhen

    2013-03-01

    A novel polynitro cage compound 4,8,11,14,15-pentanitro-2,6,9,13-tetraoxa-4,8,11,14,15-pentaazaheptacyclo [5.5.1.1(3,11).1(5,9)]pentadecane(PNTOPAHP) has been designed and investigated at the DFT-B3LYP/6-31(d) level. Properties, such as electronic structure, IR spectrum, heat of formation, thermodynamic properties and crystal structure have been predicted. This compound is most likely to crystallize in C2/c space group, and the corresponding cell parameters are Z = 8, a = 29.78 Å, b = 6.42 Å, c = 32.69 Å, α = 90.00°, β = 151.05°, γ = 90.00° and ρ = 1.94 g/cm(3). In addition, the detonation velocity and pressure have also been calculated by the empirical Kamlet-Jacobs equation. As a result, the detonation velocity and pressure of this compound are 9.82 km/s, 44.67 GPa, respectively, a little higher than those of 4,10-dinitro-2,6,8,12-tetraoxa-4,10-diazaisowurtzitane(TEX, 9.28 km/s, 40.72 GPa). This compound has a comparable chemical stability to TEX, based on the N-NO(2) trigger bond length analysis. The bond dissociation energy ranges from 153.09 kJ mol(-1) to 186.04 kJ mol(-1), which indicates that this compound meets the thermal stability requirement as an exploitable HEDM. PMID:23111684

  16. High-performance liquid chromatography - Ultraviolet method for the determination of total specific migration of nine ultraviolet absorbers in food simulants based on 1,1,3,3-Tetramethylguanidine and organic phase anion exchange solid phase extraction to remove glyceride.

    PubMed

    Wang, Jianling; Xiao, Xiaofeng; Chen, Tong; Liu, Tingfei; Tao, Huaming; He, Jun

    2016-06-17

    The glyceride in oil food simulant usually causes serious interferences to target analytes and leads to failure of the normal function of the RP-HPLC column. In this work, a convenient HPLC-UV method for the determination of the total specific migration of nine ultraviolet (UV) absorbers in food simulants was developed based on 1,1,3,3-tetramethylguanidine (TMG) and organic phase anion exchange (OPAE) SPE to efficiently remove glyceride in olive oil simulant. In contrast to the normal ion exchange carried out in an aqueous solution or aqueous phase environment, the OPAE SPE was performed in the organic phase environments, and the time-consuming and challenging extraction of the nine UV absorbers from vegetable oil with aqueous solution could be readily omitted. The method was proved to have good linearity (r≥0.99992), precision (intra-day RSD≤3.3%), and accuracy(91.0%≤recoveries≤107%); furthermore, the lower limit of quantifications (0.05-0.2mg/kg) in five types of food simulants(10% ethanol, 3% acetic acid, 20% ethanol, 50% ethanol and olive oil) was observed. The method was found to be well suited for quantitative determination of the total specific migration of the nine UV absorbers both in aqueous and vegetable oil simulant according to Commission Regulation (EU) No. 10/2011. Migration levels of the nine UV absorbers were determined in 31 plastic samples, and UV-24, UV-531, HHBP and UV-326 were frequently detected, especially in olive oil simulant for UV-326 in PE samples. In addition, the OPAE SPE procedure was also been applied to efficiently enrich or purify seven antioxidants in olive oil simulant. Results indicate that this procedure will have more extensive applications in the enriching or purification of the extremely weak acidic compounds with phenol hydroxyl group that are relatively stable in TMG n-hexane solution and that can be barely extracted from vegetable oil. PMID:27189432

  17. New potent inhibitors of tyrosinase: novel clues to binding of 1,3,4-thiadiazole-2(3H)-thiones, 1,3,4-oxadiazole-2(3H)-thiones, 4-amino-1,2,4-triazole-5(4H)-thiones, and substituted hydrazides to the dicopper active site.

    PubMed

    Ghani, Usman; Ullah, Nisar

    2010-06-01

    A series of 1,3,4-thiadiazole-2(3H)-thiones, 1,3,4-oxadiazole-2(3H)-thiones, 4-amino-1,2,4-triazole-5(4H)-thiones, and substituted hydrazides were tailored and synthesized as new potent inhibitors of tyrosinase. The rationale for inhibitor design was based on the active site structural evidence from the crystal structures of bacterial tyrosinase and potato catechol oxidase enzymes. Kinetic and active site binding studies suggested mono-dentate binding of thiadiazole, oxadiazole, and triazole rings to the active site dicopper center of tyrosinase including hydrophobicity contributing to the potent inhibition. Kinetic plots showed mixed-type of inhibition by all 25 compounds. Substitutions at C3 of the triazole ring and C5 of the thiadiazole/oxadiazole rings were found to be playing a major role in the high binding affinity to tyrosinase. The current work may help develop new potent tyrosinase inhibitors against hyperpigmentation including potential insecticides. PMID:20452224

  18. Engineering Chinese hamster ovary (CHO) cells for producing recombinant proteins with simple glycoforms by zinc-finger nuclease (ZFN)-mediated gene knockout of mannosyl (alpha-1,3-)-glycoprotein beta-1,2-N-acetylglucosaminyltransferase (Mgat1).

    PubMed

    Sealover, Natalie R; Davis, Angela M; Brooks, Jeanne K; George, Henry J; Kayser, Kevin J; Lin, Nan

    2013-08-10

    While complex N-linked glycoforms are often desired in biotherapeutic protein production, proteins with simple, homogeneous glycan structure have implications for X-ray crystallography and for recombinant therapeutics targeted to the mannose receptor of antigen presenting cells. Mannosyl (alpha-1,3-)-glycoprotein beta-1,2-N-acetylglucosaminyltransferase (Mgat1, also called GnTI) adds N-acetylglucosamine to the Man5GlcNAc2 (Man5) N-glycan structure as part of complex N-glycan synthesis. Here, we report the use of zinc-finger nuclease (ZFN) genome editing technology to create Mgat1 disrupted Chinese hamster ovary (CHO) cell lines. These cell lines allow for the production of recombinant proteins with Man5 as the predominant N-linked glycosylation species. This method provides advantages over previously reported methods to create Mgat1-deficient cell lines. The use of ZFN-based genome editing eliminates potential regulatory concerns associated with random chemical mutagenesis, while retaining the robust growth and productivity characteristics of the parental cell lines. These Mgat1 disrupted cell lines may be used to produce mannose receptor-targeted therapeutic proteins. Cell line generation work can be performed in both Mgat1 disrupted and wild-type host cell lines to conduct X-ray crystallography studies of protein therapeutics in the same cell line used for production. PMID:23777858

  19. Stereoselective PCO/POC-Rearrangement of P-C-Cage Phosphorane in the Reaction of 4,5-Dimethyl-2-(2-oxo-1,2-diphenyl)ethoxy-1,3,2-dioxaphospholane with Hexafluoroacetone.

    PubMed

    Mironov, Vladimir F; Dimukhametov, Mudaris N; Efimov, Sergey V; Aminova, Roza M; Karataeva, Farida Kh; Krivolapov, Dmitry B; Mironova, Ekaterina V; Klochkov, Vladimir V

    2016-07-15

    Interaction of 4,5-dimethyl-2-(2-oxo-1,2-diphenyl)ethoxy-1,3,2-dioxaphospholane, bearing a carboxyl group in the γ-position with respect to the phosphorus atom and obtained from d,l-butanediol, with hexafluoroacetone (CCl4, -40 °C) leads to the simultaneous formation of regio- and stereoisomeric cage-like phosphoranes with phosphorus-carbon and phosphorus-oxygen bonds with a high stereoselectivity (>95%), whose structure was determined by 1D and 2D NMR spectroscopy and XRD. When stored as a solution in dichloromethane for one month, the PCO-isomer rearranges into the thermodynamically more stable POC-isomer of the cage-like phosphorane. Mild hydrolysis of the PCO/POC-isomers proceeds with a high chemoselectivity and leads to the formation of P(IV)-dioxaphospholane derivatives. Acidic hydrolysis of the POC-isomer leads to the formation of an oxirane derivative with an unexpectedly high stereoselectivity (>95%). DFT calculations (using the PBE functional) allowed us to obtain structures and energies of the initial phospholane, reaction products (PCO/POC-isomers), and an intermediate P(V)-oxaphosphirane. PMID:27258739

  20. Spectral and quantum chemical studies on 1,3-bis(N1-4-amino-6-methoxypyrimidinebenzenesulfonamide-2,2,4,4-ethane-1,2-dithiol)-2,4-dichlorocyclodiphosph(V)azane and its erbium complex

    NASA Astrophysics Data System (ADS)

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

    2014-01-01

    Novel 1,3-bis(N1-4-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., 1H NMR, 13C NMR, 31P 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.

  1. Design, synthesis and biological evaluation of N-((1-benzyl-1H-1,2,3-triazol-4-yl)methyl)-1,3-diphenyl-1H-pyrazole-4-carboxamides as CDK1/Cdc2 inhibitors.

    PubMed

    Ganga Reddy, V; Srinivasa Reddy, T; Lakshma Nayak, V; Prasad, Budaganaboyina; Reddy, Adiyala Praveen; Ravikumar, A; Taj, Shaik; Kamal, Ahmed

    2016-10-21

    A series of new (N-((1-benzyl-1H-1,2,3-triazol-4-yl)methyl)-1,3-diphenyl-1H-pyrazole-4-carboxamide derivatives (8-35) were designed, synthesized and evaluated as CDK1/Cdc2 inhibitors. Biological evaluation assays indicated that compounds 16 and 27 showed the most potent growth inhibitory activity against human cancer cell lines (MIAPaCa-2, MCF-7 and HeLa) with GI50 values ranging from 0.13 to 0.7 μM, compared with the positive control nocodazole (0.81-0.95 μM). Flow cytometric analysis revealed that these compounds induce cell cycle arrest in the G2/M phase and Western blot analysis suggested that compound treatment resulted in reduction of CDK1 expression levels in MCF-7 cell line. Moreover, the apoptosis inducing effect of the compounds was studied using Hoechst staining, Rhodamine 123 staining (MMP), carboxy-DCFDA staining (ROS), Annexin V-FITC assay. Based on these studies, two compounds 16 and 27 have been identified as promising new molecules that have the potential to be developed as leads. PMID:27344493

  2. New coordination polymers from 1D chain, 2D layer to 3D framework constructed from 1,2-phenylenediacetic acid and 1,3-bis(4-pyridyl)propane flexible ligands

    NASA Astrophysics Data System (ADS)

    Xin, Ling-Yun; Liu, Guang-Zhen; Wang, Li-Ya

    2011-06-01

    The hydrothermal reactions of Cd, Zn, or Cu(II) acetate salts with H 2PHDA and BPP flexible ligands afford three new coordination polymers, including [Cd(PHDA)(BPP)(H 2O)] n(1), [Zn(PHDA)(BPP)] n(2), and [Cu 2(PHDA) 2(BPP)] n(3) (H 2PHDA=1,2-phenylenediacetic acid, BPP=1,3-bis(4-pyridyl)propane). The single-crystal X-ray diffractions reveal that all three complexes feature various metal carboxylate subunits extended further by the BPP ligands to form a diverse range of structures, displaying a remarked structural sensitivity to metal(II) cation. Complex 1 containing PHDA-bridged binuclear cadmium generates 1D double-stranded chain, complex 2 results in 2D→2D interpenetrated (4,4) grids, and complex 3 displays a 3D self-penetrated framework with 4 86 68 rob topology. In addition, fluorescent analyses show that both 1 and 2 exhibit intense blue-violet photoluminescence in the solid state.

  3. 3-Benzyl-7-(2,4-dichloro-phen-yl)-4H-1,3,4-thia-diazolo[2,3-c][1,2,4]triazin-4-one.

    PubMed

    Fun, Hoong-Kun; Arshad, Suhana; Sarojini, B K; Imran, U A; Krishna, B G

    2012-06-01

    In the title compound, C(17)H(10)Cl(2)N(4)OS, the phenyl ring and the H atoms attached to the adjacent C atom are disordered over two positions, with refined site occupancies of 0.509 (8) and 0.491 (8). The planar 4H-1,3,4-thia-diazolo[2,3-c][1,2,4]triazine ring system [maximum deviation = 0.048 (3) Å] forms dihedral angles of 76.9 (5), 74.9 (5) and 9.88 (12)°, respectively, with the major and minor parts of the disordered phenyl ring and with the dichloro-substituted benzene ring. In the crystal, pairs of C-H⋯O hydrogen bonds link the mol-ecules, forming inversion dimers with an R(2) (2)(18) graph-set motif. A short S⋯N contact of 2.801 (3) Å is observed between the dimers. PMID:22719523

  4. The anti-hepatitis B virus activities, cytotoxicities, and anabolic profiles of the (-) and (+) enantiomers of cis-5-fluoro-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]cytosine.

    PubMed Central

    Furman, P A; Davis, M; Liotta, D C; Paff, M; Frick, L W; Nelson, D J; Dornsife, R E; Wurster, J A; Wilson, L J; Fyfe, J A

    1992-01-01

    The anti-hepatitis B (anti-HBV) activities of the (-) and (+) enantiomers of cis-5-fluoro-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]cytosine (2'-deoxy-3'-thia-5-fluorocytosine [FTC]) were studied by using an HBV-transfected cell line (HepG2 derivative 2.2.15, subclone P5A). The (-) isomer was found to be a potent inhibitor of viral replication, with an apparent 50% inhibitory concentration of 10 nM, while the (+) isomer was found to be considerably less active. Both isomers showed minimal toxicity to HepG2 cells (50% inhibitory concentration, > 200 microM) and showed minimal toxicity in the human bone marrow progenitor cell assay. In accord with the cellular antiviral activity data, the 5'-triphosphate of (-)-FTC inhibited viral DNA synthesis in an endogenous HBV DNA polymerase assay, while the 5'-triphosphate of the (+) isomer was inactive. Unphosphorylated (-)-FTC did not inhibit product formation in the endogenous assay, suggesting that the antiviral activity of the compound is dependent on anabolism to the 5'-triphosphate. Both (-)- and (+)-FTC were anabolized to the corresponding 5'-triphosphates in chronically HBV-infected HepG2 cells. The rate of accumulation and the steady-state concentration of the 5'-triphosphate of (-)-FTC were greater. Also, (-)-FTC was not a substrate for cytidine deaminase and, therefore, is not subject to deamination and conversion to an inactive uridine analog. The (+) isomer is, however, a good substrate for cytidine deaminase. Images PMID:1336341

  5. A study of interface-sustained ferromagnetism in 1/2(1-x)Ln2O3-xSrO/1/3Co3O4 nano-composite.

    PubMed

    Tay, Siok Wei; Hong, Liang; Liu, Zhaolin

    2007-02-15

    The binary oxide composite, consisting of rock salt-type SrO and spinel Co3O4 nano-domains, exhibits soft ferromagnetic properties at ambient temperature. This ferromagnetism is originated from interface-induction, and the magnitude of the magnetic properties can be enhanced when the spinel phase of the composite is doped by a small amount of Ln2O3 (Ln = La, Nd, for instance). In this work, we study the composites of tri-oxide, 1/2(1-x)Ln2O3-xSrO/1/3Co3O4, where 0.01 < or =1-x < or = 0.6, by focusing on three areas: (i) generation of nano-composite dominant by interfacial phase via the pyrolysis of preceramic metallo-organic gel; (ii) influence of post-pyrolysis calcination and Ln2O3 content on the phase composition of the composite; and (iii) elucidation of different magnetic responses caused by the nature of Ln2O3 dissolved in the Co3O4 phase. The Ln(3+)-doped Co3O4 oxide displays only paramagnetic behavior at room temperature, but the ferromagnetic response is attained upon its mixing with SrO in nano-scale. The SrO phase plays the role in assisting Co3O4 phase with aligning unpaired electrons through interfacial induction. PMID:17126355

  6. Crystal structure of the co-crystalline adduct 1,3,6,8-tetra­aza­tri­cyclo­[4.4.1.13,8]dodecane (TATD)–4-bromo­phenol (1/2)

    PubMed Central

    Rivera, Augusto; Uribe, Juan Manuel; Rojas, Jicli José; Ríos-Motta, Jaime; Bolte, Michael

    2015-01-01

    The structure of the 1:2 co-crystalline adduct C8H16N4·2C6H5BrO, (I), from the solid-state reaction of 1,3,6,8-tetra­aza­tri­cyclo­[4.4.1.13,8]dodecane (TATD) and 4-bromo­phenol, has been determined. The asymmetric unit of the title co-crystalline adduct comprises a half mol­ecule of aminal cage polyamine plus a 4-bromo­phenol mol­ecule. A twofold rotation axis generates the other half of the adduct. The primary inter-species association in the title compound is through two inter­molecular O—H⋯N hydrogen bonds. In the crystal, the adducts are linked by weak non-conventional C—H⋯O and C—H⋯Br hydrogen bonds, giving a two-dimensional supra­molecular structure parallel to the bc plane. PMID:25995856

  7. catena-Poly[[silver(I)-μ-4,4′-bipyridine-κ2 N:N′] 4-[2-(4-carb­oxy­phen­yl)-1,1,1,3,3,3-hexa­fluoro­propan-2-yl]benzoate

    PubMed Central

    Jiang, Xiu-Juan

    2012-01-01

    Assembly of the flexible dicarb­oxy­lic ligand 4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoate and 4,4′-bipyridine as co-ligand with AgI ions resulted in the formation of the polymeric title compound, {[Ag(C10H8N2)](C17H9F6O4)}n, in which the metal atoms are bridged by the 4,4′-bipyridine ligands, generating cationic chains extending along [010]. The dihedral angles between the benzene rings in the anion and the pyridine rings in the cation are 72.42 (9) and 9.36 (10)°, respectively. The mol­ecular conformation of the anion is stabilized by intra­molecular C—H⋯F hydrogen bonds. In the crystal, the anions inter­act with the cationic chains via C—H⋯O hydrogen bonds, forming layers parallel to (001), in which weak π–π stacking inter­actions [centroid–centroid distances = 3.975 (3)–4.047 (3) Å] involving the pyridine rings of adjacent 4,4′-bipyridine ligands are present. The planes are further assembled into a three-dimensional network by O—H⋯O hydrogen bonds. PMID:22590115

  8. Effects of dalfampridine and its metabolites on cloned human potassium channels Kv 1.1, Kv 1.2, and Kv 1.4 expressed in human embryonic kidney cells

    PubMed Central

    Caggiano, Anthony; Blight, Andrew; Parry, Tom J.

    2013-01-01

    Background Dalfampridine (4-aminopyridine; 4-AP) is a potassium channel blocker that has been available in the United States as a treatment to improve walking in patients with multiple sclerosis. 4-AP is well-characterized in vitro with regard to inhibition of neuronal potassium channels, but the potential contribution of its metabolites to clinical activity has not been determined. This study evaluated the concentration–response of 4-AP and its two primary metabolites, 3-hydroxy-4-aminopyridine and 3-hydroxy-4-aminopyridine sulfate, for inhibition of the potassium channels Kv 1.1, Kv 1.2, and Kv 1.4, which are considered candidates for mediating effects of 4-AP on action potential conduction because of their presence in axonal membranes. Methods Stable transfection of cDNA for Kv 1.1, Kv 1.2, and Kv 1.4 was performed into HEK293 cells, and colonies of cells containing each channel were selected and maintained under appropriate cell culture conditions. Electrophysiological measurements were performed using a patch-clamp technique in at least three cells for each concentration (50, 500, 5000, and 50,000 μM) of 4-AP and the two metabolites, with each cell acting as its own control. Concentration–response curves were constructed for 4-AP and each metabolite. Data were analyzed using nonlinear least-squares fit, and concentrations inhibiting the channels by 50% (IC50) were estimated. Results 4-AP induced similar concentration-dependent inhibition profiles of all three potassium channels, resulting in a narrow range of IC50 values across channels (242 µM to 399 µM). Across the three channels, the IC50 values of 3-hydroxy-4-aminopyridine and 3-hydroxy-4-aminopyridine sulfate were 1–2 orders of magnitude higher (less potent) than those of 4-AP. Conclusions 3-Hydroxy-4-aminopyridine and 3-hydroxy-4-aminopyridine sulfate demonstrated low in vitro potency for Kv 1.1, Kv 1.2, and Kv 1.4 inhibition, suggesting that these metabolites are unlikely to contribute to

  9. Density functional theory and Raman spectroscopy applied to structure and vibrational mode analysis of 1,1',3,3'-tetraethyl-5,5',6,6'-tetrachloro- benzimidazolocarbocyanine iodide and its aggregate.

    PubMed

    Aydin, Metin; Dede, Özge; Akins, Daniel L

    2011-02-14

    We have measured electronic and Raman scattering spectra of 1,1',3,3'-tetraethyl-5,5',6,6'-tetrachloro-benzimidazolocarbocyanine iodide (TTBC) in various environments, and we have calculated the ground state geometric and spectroscopic properties of the TTBC cation in the gas and solution phases (e.g., bond distances, bond angles, charge distributions, and Raman vibrational frequencies) using density functional theory. Our structure calculations have shown that the ground state equilibrium structure of a cis-conformer lies ∼200 cm(-1) above that of a trans-conformer and both conformers have C(2) symmetry. Calculated electronic transitions indicate that the difference between the first transitions of the two conformers is about 130 cm(-1). Raman spectral assignments of monomeric- and aggregated-TTBC cations have been aided by density functional calculations at the same level of the theory. Vibrational mode analyses of the calculated Raman spectra reveal that the observed Raman bands above 700 cm(-1) are mainly associated with the in-plane deformation of the benzimidazolo moieties, while bands below 700 cm(-1) are associated with out-of-plane deformations of the benzimidazolo moieties. We have also found that for the nonresonance excited experimental Raman spectrum of aggregated-TTBC cation, the Raman bands in the higher-frequency region are enhanced compared with those in the nonresonance spectrum of the monomeric cation. For the experimental Raman spectrum of the aggregate under resonance excitation, however, we find new Raman features below 600 cm(-1), in addition to a significantly enhanced Raman peak at 671 cm(-1) that are associated with out-of-plane distortions. Also, time-dependent density functional theory calculations suggest that the experimentally observed electronic transition at ∼515 nm (i.e., 2.41 eV) in the absorption spectrum of the monomeric-TTBC cation predominantly results from the π → π∗ transition. Calculations are further interpreted

  10. Crystal structure of bis-(ethyl-enedi-thio)-tetra-thia-fulvalenium μ2-acetato-bis-[tri-bromido-rhenate(III)] 1,1,2-tri-chloro-ethane hemisolvate.

    PubMed

    Golichenko, Alexander A; Kravchenko, Andrey V; Omelchenko, Irina V; Chudak, Denis M; Starodub, Vladimir A; Barszcz, Boleslaw; Shtemenko, Alexander V

    2016-05-01

    The asymmetric unit of the title salt, (C10H8S8)[Re2Br6(CH3COO)]·0.5C2H3Cl3, contains one bis-(ethyl-enedi-thio)-tetra-thia-fulvalene (ET) radical cation, one μ2-acetato-bis-[tri-bromido-rhenate(III)] anion and a 1,1,2-tri-chloro-ethane mol-ecule with half-occupancy disordered about a twofold rotation axis. The tetra-thia-fulvalene fragment adopts an almost planar configuration typical of the ET radical cation. The C atoms of both ethyl-enedi-thio fragments in the cation are disordered over two orientations with occupancy factors 0.65:0.35 and 0.77:0.23. In the anion, six Br atoms and a μ2-acetate ligand form a strongly distorted cubic O2Br6 coordination polyhedron around the Re2 dinuclear centre. In the crystal, centrosymmetrically related ET cations and Re2O2Br6 anions are linked into dimers by π-π stacking inter-actions [centroid-to-centroid distance = 3.826 (8) Å] and by pairs of additional Re⋯Br contacts [3.131 (3) Å], respectively. The dimers are further packed into a three-dimensional network by non-directional inter-ionic electrostatic forces and by C-H⋯Br and C-H⋯S hydrogen bonds. The disordered 1,1,2-tri-chloro-ethane mol-ecules occupy solvent-accessible channels along the b axis. PMID:27308025

  11. Crystal structure of bis­(ethyl­enedi­thio)­tetra­thia­fulvalenium μ2-acetato-bis­[tri­bromido­rhenate(III)] 1,1,2-tri­chloro­ethane hemisolvate

    PubMed Central

    Golichenko, Alexander A.; Kravchenko, Andrey V.; Omelchenko, Irina V.; Chudak, Denis M.; Starodub, Vladimir A.; Barszcz, Boleslaw; Shtemenko, Alexander V.

    2016-01-01

    The asymmetric unit of the title salt, (C10H8S8)[Re2Br6(CH3COO)]·0.5C2H3Cl3, contains one bis­(ethyl­enedi­thio)­tetra­thia­fulvalene (ET) radical cation, one μ2-acetato-bis­[tri­bromido­rhenate(III)] anion and a 1,1,2-tri­chloro­ethane mol­ecule with half-occupancy disordered about a twofold rotation axis. The tetra­thia­fulvalene fragment adopts an almost planar configuration typical of the ET radical cation. The C atoms of both ethyl­enedi­thio fragments in the cation are disordered over two orientations with occupancy factors 0.65:0.35 and 0.77:0.23. In the anion, six Br atoms and a μ2-acetate ligand form a strongly distorted cubic O2Br6 coordination polyhedron around the Re2 dinuclear centre. In the crystal, centrosymmetrically related ET cations and Re2O2Br6 anions are linked into dimers by π–π stacking inter­actions [centroid-to-centroid distance = 3.826 (8) Å] and by pairs of additional Re⋯Br contacts [3.131 (3) Å], respectively. The dimers are further packed into a three-dimensional network by non-directional inter­ionic electrostatic forces and by C—H⋯Br and C—H⋯S hydrogen bonds. The disordered 1,1,2-tri­chloro­ethane mol­ecules occupy solvent-accessible channels along the b axis. PMID:27308025

  12. New coordination polymers from 1D chain, 2D layer to 3D framework constructed from 1,2-phenylenediacetic acid and 1,3-bis(4-pyridyl)propane flexible ligands

    SciTech Connect

    Xin Lingyun; Liu Guangzhen; Wang Liya

    2011-06-15

    The hydrothermal reactions of Cd, Zn, or Cu(II) acetate salts with H{sub 2}PHDA and BPP flexible ligands afford three new coordination polymers, including [Cd(PHDA)(BPP)(H{sub 2}O)]{sub n}(1), [Zn(PHDA)(BPP)]{sub n}(2), and [Cu{sub 2}(PHDA){sub 2}(BPP)]{sub n}(3) (H{sub 2}PHDA=1,2-phenylenediacetic acid, BPP=1,3-bis(4-pyridyl)propane). The single-crystal X-ray diffractions reveal that all three complexes feature various metal carboxylate subunits extended further by the BPP ligands to form a diverse range of structures, displaying a remarked structural sensitivity to metal(II) cation. Complex 1 containing PHDA-bridged binuclear cadmium generates 1D double-stranded chain, complex 2 results in 2D{yields}2D interpenetrated (4,4) grids, and complex 3 displays a 3D self-penetrated framework with 4{sup 8}6{sup 6}8 rob topology. In addition, fluorescent analyses show that both 1 and 2 exhibit intense blue-violet photoluminescence in the solid state. - Graphical Abstract: We show diverse supramolecular frameworks based on the same ligands (PHDA and BPP) and different metal acetate salts including 1D double-stranded chain, 2D {yields} 2D twofold interpenetrated layer, and 3D self-penetration networks. Highlights: > Three metal(II = 2 /* ROMAN ) coordination polymers were synthesized using H{sub 2}PHDA and BPP. > The diversity of structures show a remarked sensitivity to metal(II) center. > Complexes show the enhancement of fluorescence compared to that of free ligand.

  13. Variation of the Side Chain Branch Position Leads to Vastly Improved Molecular Weight and OPV Performance in 4,8-dialkoxybenzo[1,2-b:4,5-b′]dithiophene/2,1,3-benzothiadiazole Copolymers

    DOE PAGESBeta

    Coffin, Robert C.; MacNeill, Christopher M.; Peterson, Eric D.; Ward, Jeremy W.; Owen, Jack W.; McLellan, Claire A.; Smith, Gregory M.; Noftle, Ronald E.; Jurchescu, Oana D.; Carroll, David L.

    2011-01-01

    Tmore » hrough manipulation of the solubilizing side chains, we were able to dramatically improve the molecular weight ( M w ) of 4,8-dialkoxybenzo[1,2- b :4,5- b ′ ]dithiophene (BDT)/2,1,3-benzothiadiazole (BT) copolymers. When dodecyl side chains ( P1 ) are employed at the 4- and 8-positions of the BDT unit, we obtain a chloroform-soluble copolymer fraction with M w of 6.3 kg/mol. Surprisingly, by moving to the commonly employed 2-ethylhexyl branch ( P2 ), M w decreases to 3.4 kg/mol.his is despite numerous reports that this side chain increases solubility and M w . By moving the ethyl branch in one position relative to the polymer backbone (1-ethylhexyl, P3 ), M w is dramatically increased to 68.8 kg/mol. As a result of this M w increase, the shape of the absorption profile is dramatically altered, with λ max = 637 nm compared with 598 nm for P1 and 579 nm for P2 .he hole mobility as determined by thin film transistor (TFT) measurements is improved from ~ 1 × 10 − 6  cm 2 /Vs for P1 and P2 to 7 × 10 − 4  cm 2 /Vs for P3 , while solar cell power conversion efficiency in increased to 2.91 % for P3 relative to 0.31 % and 0.19 % for P1 and P2 , respectively.« less

  14. Some aspects of the relation between Pi 1-2 magnetic pulsations observed at L - 1. 3-2. 1 on the ground and substorm-associated magnetic field variations in the near-earth magnetotail observed by AMPTE CCE

    SciTech Connect

    Yumoto, K.; Saito, T. ); Takahashi, K.; Potemra, T.A.; Zanetti, L.J. ); Menk, F.W.; Fraser, B.J. )

    1989-04-01

    The relation between Pi 1-2 pulsations on the ground and substorm-associated magnetic field variations in space has been studied using data obtained on the ground at low-latitude conjugate stations (L = 1.3-2.1) and in the near-Earth magnetotail by the AMPTE CCE spacecraft. The ground-based data were acquired in a campaign period from July 20 to September 16, of 1986, during which the apogee of CCE (8.8 R{sub E}) was located between 2330 and 0230 hours magnetic local time. Of 16 clear magnetic field dipolarizations observed at CCE, all had a corresponding Pi 2 pulsation on the ground, with a time lag of +1 to {minus}7 min. For most (13) of these cases, the time lag was equal to or shorter than 2 min. However, the authors also found Pi 2 pulsations that do not accompany a dipolarization at CCE. These results are consistent with previous observations, which showed that Pi 2 pulsations are a global indicator of the expansion phase onset of a substorm, whereas dipolarizations occur in a limited region in the near-Earth magnetotail. One of the 16 events, which occurred on August 28, 1986, is studied in detail because a 13-s Pi 1 pulsation was observed on the ground in addition to an ordinary Pi 2 pulsation. For this event, CCE also observed a {approximately} 13-s oscillation at {approximately} 8.1 R{sub E} in the midplane of the magnetorail near midnight (Takahashi et a., 1987). They suggest that field line resonance driven by a quasi-monochromatic oscillation in the near-Earth tail is the cause of the Pi 1 pulsation observed on the ground. The commonly observed Pi 2 pulsations could be attributed to other wave excitation mechanisms including transient response of the magnetospheric cavity to a substorm-associated impulse.

  15. Poling and Depoling Effects on Dielectric Properties and Domain Structures in Relaxor 24Pb(In1/2Nb1/2)O3-46Pb(Mg1/3Nb2/3)O3-30PbTiO3 near a Morphotropic Phase Boundary Composition

    NASA Astrophysics Data System (ADS)

    Hidayah, Nur; Yasuda, Naohiko; Ohwa, Hidehiro; Tachi, Yoshihito; Yamashita, Yohachi; Iwata, Makoto

    2012-09-01

    The temperature dependence of the complex relative permittivity in a relaxor ferroelectric solid solution 24Pb(In1/2Nb1/2)O3-46Pb(Mg1/3Nb2/3)O3-30PbTiO3 (PIN-PMN-PT) crystal poled and depoled was measured from room temperature to 200 °C at various frequencies. The poled sample exhibits transitions from the ferroelectric (FE) phase to the relaxor (RE) phase on heating, and after that, the depoled one exhibits those from the RE phase to the glassy freezing phase on cooling. An RE-type dielectric dispersion with a weak frequency (f) dependence was observed. Such a dielectric dispersion in the RE state was found to be based on tweed domain structures observed by polarization light microscopy (PLM) and piezoelectric force microscopy (PFM) due to the competition between the antiferroelectric (AFE) and FE coupling in the RE state. The temperature dependence of complex permittivity with resonance- and relaxor-type dielectric dispersions in the poled and depoled samples was characterized by hierarchical domain structures.

  16. Determination of full matrix material constants of [111]c poled Mn doped 0.24Pb(In1/2Nb1/2)O3-0.46Pb (Mg1/3Nb2/3)O3-0.30PbTiO3 single-domain single crystal using one sample

    NASA Astrophysics Data System (ADS)

    Li, Shiyang; Zheng, Limei; Chen, Jing; Sun, Enwei; Yang, Ming; Cao, Wenwu

    2016-08-01

    To date, there is no report in the literature regarding the full set of material constants of single crystals with 3m symmetries using less than 5 samples. Multiple samples make the data self-consistency difficult due to sample to sample variations, which is severe in ferroelectric materials because the poling depends strongly on the sample geometry. To eliminate errors caused by property variation from sample to sample, a combined ultrasonic and inverse impedance spectroscopy characterization method has been developed, which only needs one small sample to get all constants. The method has been used to determine full matrix material constants of [111]c poled Mn doped 0.24Pb(In1/2Nb1/2)O3-0.46Pb(Mg1/3Nb2/3)O3-0.30PbTiO3 single crystals. The validity of this method has been verified by comparing the results with those determined by the traditional resonance method using 5 different geometry samples, and the method was proved stable with input data variation within ±10%.

  17. Enhanced electromechanical properties and phase transition temperatures in [001] textured Pb(In1/2Nb1/2)O3-Pb(Mg1/3Nb2/3)O3-PbTiO3 ternary ceramics

    NASA Astrophysics Data System (ADS)

    Chang, Yunfei; Wu, Jie; Sun, Yuan; Zhang, Shantao; Wang, Xiaohui; Yang, Bin; Messing, Gary L.; Cao, Wenwu

    2015-08-01

    [001] oriented relaxor based ternary Pb(In1/2Nb1/2)O3-Pb(Mg1/3Nb2/3)O3-PbTiO3 (PIN-PMN-PT) ceramics were fabricated by templated grain growth. The effects of BaTiO3 template amount on the [001] orientation degree, microstructure, and resulting changes in dielectric, piezoelectric, and ferroelectric properties of PIN-PMN-PT were investigated. A high [001] texture fraction of 93% was achieved in the PIN-PMN-PT ceramics at 5 vol. % BaTiO3 template. Giant electromechanical properties (d33* = 1555 pC/N, d33 = 824 pC/N, and kp = 0.81) and high ferroelectric properties (Ec = 8.3 kV/cm and Pr = 31 μC/cm2) were obtained from those highly textured ceramics, which are much superior to those of randomly oriented counterpart. Furthermore, the textured ternary ceramics exhibited remarkably improved phase transition temperatures (Tr-t = 120 °C and Tc = 203 °C) compared with previously reported binary PMN-PT textured ceramics. The domain structure was characterized by piezoelectric force microscopy, and domain contribution to the enhanced piezoelectric response in the textured PIN-PMN-PT ceramics was analyzed. The high-quality textured ternary ceramics are very promising for new-generation electromechanical devices with high performance and wide temperature usage range.

  18. Polarized Raman study on phase transitions in 0.24Pb(In1/2Nb1/2)O3-0.43Pb(Mg1/3Nb2/3)O3-0.33PbTiO3 single crystal.

    PubMed

    Wu, Fengmin; Yang, Bin; Sun, Enwei; Zhang, Rui; Xu, Dapeng; Zhou, Jing; Cao, Wenwu

    2013-02-25

    Polarized Raman spectroscopy was performed to investigate the local lattice structure and phase transitions of unpoled 0.24Pb(In1/2Nb1/2)O3-0.43Pb(Mg1/3Nb2/3)O3-0.33PbTiO3 (0.24PIN-0.43PMN-0.33PT) single crystal in the temperature range from 30 °C to 260 °C. MA- and MC-type monoclinic phases were detected by micro-Raman spectra measured in different micro areas. Temperature dependence of Raman intensities, frequency shifts, mode merge and intensity ratios in the VV and VH geometries were investigated. Our results indicated that the monoclinic-tetragonal (M-T) phase transition of the ternary relaxorbased ferroelectric single crystal 0.24PIN-0.43PMN-0.33PT occurs at 85 °C, which is verified by the mode merging from 520 cm(-1) and 580 cm(-1) to 500 cm(-1), and the tetragonal-cubic (T-C) phase transition happens at 200 °C based on the vanishing mode at 780 cm(-1) measured in the VH polarization. PMID:24619338

  19. In-situ observation of domain wall motion in Pb(In{sub 1/2}Nb{sub 1/2})O{sub 3}-Pb(Mg{sub 1/3}Nb{sub 2/3})O{sub 3}-PbTiO{sub 3} crystals

    SciTech Connect

    Lin, Dabin; Cai, Changlong; Li, Zhenrong Li, Fei; Xu, Zhuo; Zhang, Shujun; Cheng, Yaojin

    2014-07-21

    Various domain structures, including wave-like domains, mixed needle-like and laminar domains, typical embedded 90° and 180° domains, have been observed in unpoled rhombohedral, monoclinic, and tetragonal Pb(In{sub 1/2}Nb{sub 1/2})O{sub 3}-Pb(Mg{sub 1/3}Nb{sub 2/3})O{sub 3}-PbTiO{sub 3} (PIN-PMN-PT) crystals by polarizing light microscope; while in poled tetragonal crystals, the parallel 180° domains were reversed and only vertical 90° domain walls were observed. For 0.24PIN-0.42PMN-0.34PT crystals with morphotropic phase boundary composition, the domain wall motion was in-situ observed as a function of applied electric field along crystallographic [100] direction. With increasing the electric field from 0 to 12 kV/cm, the rhombohedral (R) domains were found to change to monoclinic (M) domains and then to tetragonal (T) domains. The electric field-induced phase transition was also confirmed by X-ray diffraction and the temperature-dependent dielectric behavior.

  20. 40 CFR 721.9795 - Benzenesulfonic acid, 2,2′-(1,2-ethenediyl)bis[(4,6-dichloro-1,3,5-triazin-2-yl) amino...

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... 40 Protection of Environment 32 2012-07-01 2012-07-01 false Benzenesulfonic acid, 2,2â²-(1,2... Benzenesulfonic acid, 2,2′-(1,2-ethenediyl)bis -, disodium salt, substituted with dialkyl amines (generic). (a... generically as a benzenesulfonic acid, 2,2′-(1,2-ethenediyl)bis -, disodium salt, substituted with...

  1. 40 CFR 721.9795 - Benzenesulfonic acid, 2,2′-(1,2-ethenediyl)bis[(4,6-dichloro-1,3,5-triazin-2-yl) amino...

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 40 Protection of Environment 31 2014-07-01 2014-07-01 false Benzenesulfonic acid, 2,2â²-(1,2... Benzenesulfonic acid, 2,2′-(1,2-ethenediyl)bis -, disodium salt, substituted with dialkyl amines (generic). (a... generically as a benzenesulfonic acid, 2,2′-(1,2-ethenediyl)bis -, disodium salt, substituted with...

  2. 40 CFR 721.9795 - Benzenesulfonic acid, 2,2′-(1,2-ethenediyl)bis[(4,6-dichloro-1,3,5-triazin-2-yl) amino...

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 40 Protection of Environment 32 2013-07-01 2013-07-01 false Benzenesulfonic acid, 2,2â²-(1,2... Benzenesulfonic acid, 2,2′-(1,2-ethenediyl)bis -, disodium salt, substituted with dialkyl amines (generic). (a... generically as a benzenesulfonic acid, 2,2′-(1,2-ethenediyl)bis -, disodium salt, substituted with...

  3. Study of temperature-dependent Raman spectroscopy and electrical properties in [001]-oriented 0.35Pb(In1/2Nb1/2)O3-0.35Pb(Mg1/3Nb2/3)O3-0.30PbTiO3-Mn single crystals

    NASA Astrophysics Data System (ADS)

    Liu, Xing; Fang, Bijun; Deng, Ji; Yan, Hong; Deng, Hao; Yue, Qingwen; Ding, Jianning; Zhao, Xiangyong; Luo, Haosu

    2016-01-01

    In this work, the temperature-dependent Raman spectra and electrical properties of the [001]-oriented 0.5 mol. % Mn-doped 0.35Pb(In1/2Nb1/2)O3-0.35Pb(Mg1/3Nb2/3)O3-0.30PbTiO3-Mn (PIMNT-Mn) single crystals were investigated. All the unpoled and poled PIMNT-Mn single crystals experience a ferroelectric tetragonal phase to paraelectric cubic phase transition (FET-PC) around 183 °C (TC), which exhibits a second-order transition behavior. Whereas, the poled PIMNT-Mn single crystals exhibit another two dielectric anomalies around 130 °C (TRM) and 148 °C (TMT), in which the ferroelectric rhombohedral phase to ferroelectric monoclinic phase (FER-FEM) and the ferroelectric monoclinic phase to ferroelectric tetragonal phase (FEM-FET) transitions take place, respectively. Both the two ferroelectric phase transitions exhibit a first-order transition behavior. The discontinuous change of the phase degree (θ) and frequencies (fr and fa) around TRM suggest the occurrence of the FER-FEM phase transition in the poled PIMNT-Mn single crystals. The narrowing of the 510 cm-1 and 582 cm-1 Raman modes around the TRM, TMT, and TC temperatures shown in the temperature-dependent Raman spectra suggests their increased ordering of the local structure. The intensity ratio of I272 cm-1/I801 cm-1 increases obviously around the phase transition temperatures (TRM, TMT, and TC), indicating the reduction of the long-range order. The anomalous broadening of the 272 cm-1 Raman mode around the TRM, TMT, and TC temperatures indicates the occurrence of the successive ferroelectric phase transitions (FER-FEM, FEM-FET, and FET-PC) with increasing temperature in the poled PIMNT-Mn single crystals.

  4. New Pb(Mg1/3Nb2/3)O3-Pb(In1/2Nb1/2)O3-PbZrO3-PbTiO3 Quaternary Ceramics: Morphotropic Phase Boundary Design and Electrical Properties.

    PubMed

    Luo, Nengneng; Zhang, Shujun; Li, Qiang; Xu, Chao; Yang, Zhanlue; Yan, Qingfeng; Zhang, Yiling; Shrout, Thomas R

    2016-06-22

    Four series of Pb(Mg1/3Nb2/3)O3-Pb(In1/2Nb1/2)O3-PbZrO3-PbTiO3 (PMN-PIN-PZ-PT) quaternary ceramics with compositions located at the morphotropic phase boundary (MPB) regions were prepared. The MPBs of the multicomponent system were predicted using a linear combination rule and experimentally confirmed by X-ray powder diffraction and electrical measurement. The positions of MPBs in multicomponent systems were found in linear correlation with the tolerance factor and ionic radii of non-PT end-members. The phase structure, piezoelectric coefficient, electromechanical coupling coefficient, unipolar strains, and dielectric properties of as-prepared ceramics were systematically investigated. The largest d33s were obtained at S36.8, L37.4, M39.6, and N35.8, with the corresponding values of 580, 450, 420, and 530 pC/N, respectively, while the largest kps were found at S34.8, L37.4, M39.6, and N35.8, with the respective values of 0.54, 0.50, 0.47, and 0.53. The largest unipolar strain Smax and high-field piezoelectric strain coefficients d33* were also observed around the respective MPB regions. The rhombohedral-to-tetragonal phase transition temperature Trt increased with increasing PIN and PZ contents. Of particular importance is that high Trt of 140-197 °C was achieved in the M series with PZ and PIN contents being around 0.208 and 0.158, which will broaden the temperature usage range. PMID:27244484

  5. 40 CFR 721.9795 - Benzenesulfonic acid, 2,2′-(1,2-ethenediyl)bis[(4,6-dichloro-1,3,5-triazin-2-yl) amino...

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... 40 Protection of Environment 31 2011-07-01 2011-07-01 false Benzenesulfonic acid, 2,2â²-(1,2... Benzenesulfonic acid, 2,2′-(1,2-ethenediyl)bis -, disodium salt, substituted with dialkyl amines (generic). (a) Chemical substance and significant new uses subject to reporting. (1) The chemical substance...

  6. 40 CFR 721.9795 - Benzenesulfonic acid, 2,2′-(1,2-ethenediyl)bis[(4,6-dichloro-1,3,5-triazin-2-yl) amino...

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ...-ethenediyl)bis -, disodium salt, substituted with dialkyl amines (generic). 721.9795 Section 721.9795... Benzenesulfonic acid, 2,2′-(1,2-ethenediyl)bis -, disodium salt, substituted with dialkyl amines (generic). (a... generically as a benzenesulfonic acid, 2,2′-(1,2-ethenediyl)bis -, disodium salt, substituted with...

  7. The effects of co-contaminants and native wetland sediments on the activity and dominant transformation mechanisms of a 1,1,2,2-tetrachloroethane (TeCA)-degrading enrichment culture.

    PubMed

    Schiffmacher, Emily N; Becker, Jennifer G; Lorah, Michelle M; Voytek, Mary A

    2016-03-01

    Bioremediation strategies, including bioaugmentation with chlorinated ethene-degrading enrichment cultures, have been successfully applied in the cleanup of subsurface environments contaminated with tetrachloroethene (PCE) and/or trichloroethene (TCE). However, these compounds are frequently found in the environment as components of mixtures that may also contain chlorinated ethanes and methanes. Under these conditions, the implementation of bioremediation may be complicated by inhibition effects, particularly when multiple dehalorespirers are present. We investigated the ability of the 1,1,2,2-tetrachloroethane (TeCA)-dechlorinating culture WBC-2 to biotransform TeCA alone, or a mixture of TeCA plus PCE and carbon tetrachloride (CT), in microcosms. The microcosms contained electron donors provided to biostimulate the added culture and sediment collected from a wetland where numerous "hotspots" of contamination with chlorinated solvent mixtures exist. The dominant TeCA biodegradation mechanism mediated by the WBC-2 culture in the microcosms was different in the presence of these wetland sediments than in the sediment-free enrichment culture or in previous WBC-2 bioaugmented microcosms and column tests conducted with wetland sediment collected at nearby sites. The co-contaminants and their daughter products also inhibited TeCA biodegradation by WBC-2. These results highlight the need to conduct biodegradability assays at new sites, particularly when multiple contaminants and dehalorespiring populations are present. PMID:26766361

  8. An atmospheric pressure chemical ionization study of the positive and negative ion chemistry of the hydrofluorocarbons 1,1-difluoroethane (HFC-152a) and 1,1,1,2-tetrafluoroethane (HFC-134a) and of perfluoro-n-hexane (FC-72) in air plasma at atmospheric pressure.

    PubMed

    Marotta, Ester; Paradisi, Cristina; Scorrano, Gianfranco

    2004-07-01

    A report is given on the ionization/dissociation behavior of the title compounds within air plasmas produced by electrical corona discharges at atmospheric pressure: both positive and negative ions were investigated at different temperatures using atmospheric pressure chemical ionization mass spectrometry (APCI-MS). CHF(2)CH(3) (HFC-152a) undergoes efficient ionic oxidation to C(2)H(5)O(+), in which the oxygen comes from water present in the plasma. In contrast, CF(3)CH(2)F (HFC-134a) does not produce any characteristic positive ion under APCI conditions, its presence within the plasma being revealed only as a neutral ligand in ion-molecule complexes with ions of the background (H(3)O(+) and NO(+)). Analogously, the perfluorocarbon FC-72 (n-C(6)F(14)) does not produce significant positive ions at 30 degrees C: at high temperature, however, it undergoes dissociative ionization to form many product ions including C(3)F(6)(+), C(2)F(4)(+), C(n)F(2n+1)(+) and a few families of oxygen containing cations (C(n)F(2n+1)OH(2)(+), C(n)F(2n)OH(+), C(n)F(2n-1)O(+), C(n)F(2n-1)O(2)H(2)(+), C(n)F(2n-2)O(2)H(+)) which are suggested to derive from C(n)F(2n+1)(+) in a cascade of steps initiated by condensation with water followed by steps of HF elimination and H(2)O addition. Negative ions formed from the fluoroethanes CHF(2)CH(3) and CF(3)CH(2)F (M) include complexes with ions of the background, O(2)(-)(M), O(3)(-)(M) and some higher complexes involving also water, and complexes of the fluoride ion, F(-)(H(2)O), F(-)(M) and higher complexes with both M and H(2)O also together. The interesting product O(2)(-)(HF) is also formed from 1,1-difluoroethane. In contrast to the HFCs, perfluoro-n-hexane gives stable molecular anions, M(-), which at low source temperature or in humidified air are also detected as hydrates, M(-)(H(2)O). In addition, in humidified air F(-)(H(2)O)(n) complexes are also formed. The reactions leading to all major positive and negative product ions are discussed

  9. Anaerobic degradation of 1,1,2,2-tetrachloroethane and association with microbial communities in a freshwater tidal wetland, Aberdeen Proving Ground, Maryland : laboratory experiments and comparisons to field data

    USGS Publications Warehouse

    Lorah, Michelle M.; Voytek, Mary A.; Kirshtein, Julie D.; Jones, Elizabeth J., (Phillips)

    2003-01-01

    Defining biodegradation rates and processes is a critical part of assessing the feasibility of monitored natural attenuation as a remediation method for ground water containing organic contaminants. During 1998?2001, the U.S. Geological Survey conducted a microbial study at a freshwater tidal wetland along the West Branch Canal Creek, Aberdeen Proving Ground, Maryland, as part of an investigation of natural attenuation of chlorinated volatile organic compounds (VOCs) in the wetland sediments. Geochemical analyses and molecular biology techniques were used to investigate factors controlling anaerobic degradation of 1,1,2,2-tetrachloroethane (TeCA), and to characterize the microbial communities that potentially are important in its degradation. Rapid TeCA and daughter product degradation observed in laboratory experiments and estimated with field data confirm that natural attenuation is a feasible remediation method at this site. The diverse microbial community that seems to be involved in TeCA degradation in the wetland sediments varies with changing spatial and seasonal conditions, allowing continued effective natural attenuation throughout the year. Rates of TeCA degradation in anaerobic microcosm experiments conducted with wetland sediment collected from two different sites (WB23 and WB30) and during three different seasons (March?April 1999, July?August 1999, and October?November 2000) showed little spatial variability but high seasonal variability. Initial first-order degradation rate constants for TeCA ranged from 0.10?0.01 to 0.16?0.05 per day (half-lives of 4.3 to 6.9 days) for March?April 1999 and October?November 2000 microcosms incubated at 19 degrees Celsius, whereas lower rate constants of 0 ? 0.03 and 0.06 ? 0.03 per day were obtained in July?August 1999 microcosms incubated at 19 degrees Celsius. Microbial community profiles showed that low microbial biomass and microbial diversity in the summer, possibly due to competition for nutrients by the

  10. Crystal structure of 2α-(1,1-di­phenyl­eth­yl)-4-methyl-4α,5α-diphenyl-1,3-dioxolane: the result of a non-acid pinacol rearrangement

    PubMed Central

    Kirchner, Richard M.; Corfield, Peter W. R.; Annabi, Michelle; Regan, John; Speina, Kevin; DiProperzio, Anthony; Ciaccio, James A.; Capitani, Joseph F.

    2015-01-01

    The title compound, C30H28O2, was obtained during recrystallization of (±)-1,2-diphenyl-1,2-propane­diol in 1-butanol, from an unexpected non-acid-catalyzed pinacol rearrangement followed by acetal formation of the newly formed aldehyde with the diol. The tri-substituted dioxolane ring has a twist conformation on the C—O bond opposite the methyl-substituted C atom. There is an intra­molecular C—H⋯π inter­action present involving one of the di­phenyl­ethyl rings and an H atom of the phenyl ring in position 4 of the dioxolane ring. In the crystal, mol­ecules are linked by weak C—H⋯O hydrogen bonds, forming chains along [001]. The chains are linked by a second C—H⋯π inter­action, forming sheets parallel to the bc plane. PMID:26594491

  11. Efficacy of a Recombinant Turkey Herpesvirus H5 Vaccine Against Challenge With H5N1 Clades 1.1.2 and 2.3.2.1 Highly Pathogenic Avian Influenza Viruses in Domestic Ducks (Anas platyrhynchos domesticus).

    PubMed

    Pantin-Jackwood, Mary J; Kapczynski, Darrell R; DeJesus, Eric; Costa-Hurtado, Mar; Dauphin, Gwenaelle; Tripodi, Astrid; Dunn, John R; Swayne, David E

    2016-03-01

    Domestic ducks are the second most abundant poultry species in many Asian countries and have played a critical role in the epizootiology of H5N1 highly pathogenic avian influenza (HPAI).In this study, the protective efficacy of a live recombinant vector vaccine based on a turkey herpesvirus (HVT) expressing the H5 gene from a clade 2.2 H5N1 HPAI strain (A/Swan/Hungary/4999/ 2006) (rHVT-H5/2.2), given at 3 days of age, was examined in Pekin ducks (Anas platyrhynchos domesticus). The vaccine was given alone or in combination with an inactivated H5N1 clade 2.3.2.1 reverse genetic (rgGD/2.3.2.1) vaccine given at 16 days of age, either as a single vaccination or in a prime-boost regime. At 30 days of age, ducks were challenged with one of two H5N1 HPAI viruses: A/duck/Vietnam/NCVD-2721/2013 (clade 1.1.2) or A/duck/Vietnam/NCVD-1584/2012 (clade 2.3.2.1.C). These viruses produced 100% mortality in less than 5 days in nonvaccinated control ducks. Ducks vaccinated with the rgGD/2.3.2.1 vaccine, with or without the rHVT-H5/2.2 vaccine, were 90%-100% protected against mortality after challenge with either of the two H5N1 HPAI viruses. The rHVT-H5/2.2 vaccine alone, however, conferred only 30% protection against mortality after challenge with either H5N1 HPAI virus; the surviving ducks from these groups shed higher amount of virus and for longer than the single-vaccinated rgGD/2.3.2.1 group. Despite low protection, ducks vaccinated with the rHVT-H5/2.2 vaccine and challenged with the clade 1.1.2 Vietnam virus had a longer mean death time than nonvaccinated controls (P = 0.02). A booster effect was found on reduction of virus shedding when using both vaccines, with lower oropharyngeal viral titers at 4 days after challenge with either HPAI virus (P < 0.05). Neither rHVT-H5/2.2 nor standard HVT vaccine could be detected in samples collected from multiple tissues at different time points, indicting minimal levels of viral replication. In conclusion, although a minor effect on

  12. 40 CFR 721.10336 - Poly(oxy-1,2-ethanediyl), .alpha.-(1-oxo-2-propen-1-yl)-.omega.-([1,1′-biphenyl]-2-yloxy)-.

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 40 Protection of Environment 32 2013-07-01 2013-07-01 false Poly(oxy-1,2-ethanediyl), .alpha.-(1... SUBSTANCES Significant New Uses for Specific Chemical Substances § 721.10336 Poly(oxy-1,2-ethanediyl), .alpha... to reporting. (1) The chemical substance identified as poly(oxy-1,2-ethanediyl),...

  13. 40 CFR 721.10336 - Poly(oxy-1,2-ethanediyl), .alpha.-(1-oxo-2-propen-1-yl)-.omega.-([1,1′-biphenyl]-2-yloxy)-.

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 40 Protection of Environment 31 2014-07-01 2014-07-01 false Poly(oxy-1,2-ethanediyl), .alpha.-(1... SUBSTANCES Significant New Uses for Specific Chemical Substances § 721.10336 Poly(oxy-1,2-ethanediyl), .alpha... to reporting. (1) The chemical substance identified as poly(oxy-1,2-ethanediyl),...

  14. 40 CFR 721.10336 - Poly(oxy-1,2-ethanediyl), .alpha.-(1-oxo-2-propen-1-yl)-.omega.-([1,1′-biphenyl]-2-yloxy)-.

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... 40 Protection of Environment 32 2012-07-01 2012-07-01 false Poly(oxy-1,2-ethanediyl), .alpha.-(1... SUBSTANCES Significant New Uses for Specific Chemical Substances § 721.10336 Poly(oxy-1,2-ethanediyl), .alpha... to reporting. (1) The chemical substance identified as poly(oxy-1,2-ethanediyl),...

  15. 2-Methyl-1,1-diphenyl-2-[(4S)-4-phenyl-4,5-di­hydro-1,3-oxazol-2-yl]propan-1-ol

    PubMed Central

    Jia, Wen-Xiao; Hu, Yu-Lai; Huang, Dang-Feng; Niu, Teng; Ma, Yan-Jun

    2013-01-01

    In the title compound, C25H25NO2, the phenyl ring on the 1,3-oxazole ring is disordered over two positions with occupancies of 0.600 (4) and 0.400 (4). The inter­planar angle between these two disordered rings is 77.8 (2)°. There is an intra­molecular O—H⋯N hydrogen bond of moderate strength. In the crystal, C—H⋯π inter­actions interconnect neighbouring molecules. The absolute structure has been derived from the known absolute structure of the reagents. PMID:24046603

  16. Electron-poor SrAu xIn 4-x (0.5⩽ x⩽1.2) and SrAu xSn 4-x (1.3⩽ x⩽2.2) phases with the BaAl 4-type structure

    NASA Astrophysics Data System (ADS)

    Tkachuk, Andriy V.; Mar, Arthur

    2007-08-01

    Solid solutions SrAu xIn 4-x (0.5⩽ x⩽1.2) and SrAu xSn 4-x (1.3⩽ x⩽2.2) have been prepared at 700 °C and their structures characterized by powder and single-crystal X-ray diffraction. They adopt the tetragonal BaAl 4-type structure (space group I4/ mmm, Z=2; SrAu 1.1(1)In 2.9(1), a=4.5841(2) Å, c=12.3725(5) Å; SrAu 1.4(1)Sn 2.6(1), a=4.6447(7) Å, c=11.403(2) Å), with Au atoms preferentially substituting into the apical over basal sites within the anionic network. The phase width inherent in these solid solutions implies that the BaAl 4-type structure can be stabilized over a range of valence electron counts (vec), 13.0-11.6 for SrAu xIn 4-x and 14.1-11.4 for SrAu xSn 4-x. They represent new examples of electron-poor BaAl 4-type compounds, which generally have a vec of 14. Band structure calculations confirm that substitution of Au, with its smaller size and fewer number of valence electrons, for In or Sn atoms enables the BaAl 4-type structure to be stabilized in the parent binaries SrIn 4 and SrSn 4, which adopt different structure types.

  17. 40 CFR 721.9798 - Benzenesulfonic acid, 2,2′-(1,2-ethenediyl)bis[5-[[4-substituted-6-substituted-1,3,5-triazin-2-yl...

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 40 Protection of Environment 30 2010-07-01 2010-07-01 false Benzenesulfonic acid, 2,2â²-(1,2-ethenediyl)bis amino]-, sodium salt (generic). 721.9798 Section 721.9798 Protection of Environment... SUBSTANCES Significant New Uses for Specific Chemical Substances § 721.9798 Benzenesulfonic acid,...

  18. 40 CFR 721.9798 - Benzenesulfonic acid, 2,2′-(1,2-ethenediyl)bis[5-[[4-substituted-6-substituted-1,3,5-triazin-2-yl...

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... 40 Protection of Environment 32 2012-07-01 2012-07-01 false Benzenesulfonic acid, 2,2â²-(1,2-ethenediyl)bis amino]-, sodium salt (generic). 721.9798 Section 721.9798 Protection of Environment... SUBSTANCES Significant New Uses for Specific Chemical Substances § 721.9798 Benzenesulfonic acid,...

  19. 40 CFR 721.9798 - Benzenesulfonic acid, 2,2′-(1,2-ethenediyl)bis[5-[[4-substituted-6-substituted-1,3,5-triazin-2-yl...

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 40 Protection of Environment 31 2014-07-01 2014-07-01 false Benzenesulfonic acid, 2,2â²-(1,2-ethenediyl)bis amino]-, sodium salt (generic). 721.9798 Section 721.9798 Protection of Environment... SUBSTANCES Significant New Uses for Specific Chemical Substances § 721.9798 Benzenesulfonic acid,...

  20. 40 CFR 721.9798 - Benzenesulfonic acid, 2,2′-(1,2-ethenediyl)bis[5-[[4-substituted-6-substituted-1,3,5-triazin-2-yl...

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 40 Protection of Environment 32 2013-07-01 2013-07-01 false Benzenesulfonic acid, 2,2â²-(1,2-ethenediyl)bis amino]-, sodium salt (generic). 721.9798 Section 721.9798 Protection of Environment... SUBSTANCES Significant New Uses for Specific Chemical Substances § 721.9798 Benzenesulfonic acid,...

  1. 40 CFR 721.9798 - Benzenesulfonic acid, 2,2′-(1,2-ethenediyl)bis[5-[[4-substituted-6-substituted-1,3,5-triazin-2-yl...

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... 40 Protection of Environment 31 2011-07-01 2011-07-01 false Benzenesulfonic acid, 2,2â²-(1,2-ethenediyl)bis amino]-, sodium salt (generic). 721.9798 Section 721.9798 Protection of Environment... SUBSTANCES Significant New Uses for Specific Chemical Substances § 721.9798 Benzenesulfonic acid,...

  2. Application of the margin of exposure (MoE) approach to substances in food that are genotoxic and carcinogenic: example: (CAS No. 96-23-1) 1,3-dichloro-2-propanol (DCP).

    PubMed

    Williams, Gary; Leblanc, Jean-Charles; Setzer, R Woodrow

    2010-01-01

    1,3-Dichloro-2-propanol (DCP) is formed in foods under a variety of conditions. It was positive in a variety of in vitro genotoxicity tests, but was negative in two in vivo studies. DCP produced neoplasms at several sites in rats. Kidney tumours in male rats were selected as the critical tumour type. Dose-response modelling of the data for DCP gave a BMDL(10) for combined kidney carcinomas and adenomas in male rats of 9.62 mg/kg-body weight (bw)/day. The exposure of humans was estimated at an average of 0.00009 mg/kg-bw/day and a high exposure of 0.000136 mg/kg-bw/day. The MOEs for these exposures were 100,000 and 70,000, respectively. PMID:20113855

  3. 40 CFR 721.7780 - Poly[oxy(methyl-1,2-ethane-diyl)], α,α′-(2,2-dimethyl-1,3-pro-pan-ediyl)bis[ω-(oxi-rany-me-thoxy)-.

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... 40 Protection of Environment 31 2011-07-01 2011-07-01 false Poly , α,αâ²-(2,2-dimethyl-1,3-pro-pan-ediyl)bis[Ï-(oxi-rany-me-thoxy)-. 721.7780 Section 721.7780 Protection of Environment...-pan-ediyl)bis[ω-(oxi-rany-me-thoxy)-. (a) Chemical substance and significant new uses subject...

  4. 40 CFR 721.7780 - Poly[oxy(methyl-1,2-ethane-diyl)], α,α′-(2,2-dimethyl-1,3-pro-pan-ediyl)bis[ω-(oxi-rany-me-thoxy)-.

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 40 Protection of Environment 32 2013-07-01 2013-07-01 false Poly , α,αâ²-(2,2-dimethyl-1,3-pro-pan-ediyl)bis[Ï-(oxi-rany-me-thoxy)-. 721.7780 Section 721.7780 Protection of Environment...-pan-ediyl)bis[ω-(oxi-rany-me-thoxy)-. (a) Chemical substance and significant new uses subject...

  5. 40 CFR 721.7780 - Poly[oxy(methyl-1,2-ethane-diyl)], α,α′-(2,2-dimethyl-1,3-pro-pan-ediyl)bis[ω-(oxi-rany-me-thoxy)-.

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... 40 Protection of Environment 32 2012-07-01 2012-07-01 false Poly , α,αâ²-(2,2-dimethyl-1,3-pro-pan-ediyl)bis[Ï-(oxi-rany-me-thoxy)-. 721.7780 Section 721.7780 Protection of Environment...-pan-ediyl)bis[ω-(oxi-rany-me-thoxy)-. (a) Chemical substance and significant new uses subject...

  6. 40 CFR 721.7780 - Poly[oxy(methyl-1,2-ethane-diyl)], α,α′-(2,2-dimethyl-1,3-pro-pan-ediyl)bis[ω-(oxi-rany-me-thoxy)-.

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 40 Protection of Environment 31 2014-07-01 2014-07-01 false Poly , α,αâ²-(2,2-dimethyl-1,3-pro-pan-ediyl)bis[Ï-(oxi-rany-me-thoxy)-. 721.7780 Section 721.7780 Protection of Environment...-pan-ediyl)bis[ω-(oxi-rany-me-thoxy)-. (a) Chemical substance and significant new uses subject...

  7. 40 CFR 721.7780 - Poly[oxy(methyl-1,2-ethane-diyl)], α,α′-(2,2-dimethyl-1,3-pro-pan-ediyl)bis[ω-(oxi-rany-me-thoxy)-.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 40 Protection of Environment 30 2010-07-01 2010-07-01 false Poly , α,αâ²-(2,2-dimethyl-1,3-pro-pan-ediyl)bis[Ï-(oxi-rany-me-thoxy)-. 721.7780 Section 721.7780 Protection of Environment...-pan-ediyl)bis[ω-(oxi-rany-me-thoxy)-. (a) Chemical substance and significant new uses subject...

  8. 1,1,1-Trichloroethane

    Integrated Risk Information System (IRIS)

    1,1,1 - Trichloroethane ; CASRN 71 - 55 - 6 Human health assessment information on a chemical substance is included in the IRIS database only after a comprehensive review of toxicity data , as outlined in the IRIS assessment development process . Sections I ( Health Hazard Assessments for Noncarcino

  9. A high-affinity inositol 1,3,4,5-tetrakisphosphate receptor protein from brain is specifically labelled by a newly synthesized photoaffinity analogue, N-(4-azidosalicyl)aminoethanol(1)-1-phospho-D-myo-inositol 3,4,5-trisphosphate.

    PubMed Central

    Reiser, G; Schäfer, R; Donié, F; Hülser, E; Nehls-Sahabandu, M; Mayr, G W

    1991-01-01

    A photolabile arylazido analogue of Ins(1,3,4,5)P4 selectively substituted at the 1-phosphate group was synthesized by coupling 2-aminoethanol(1)-1-phospho-D-myo-inositol 4,5-bisphosphate with N-hydroxysuccinimidyl-4-azidosalicylic acid [Schäfer, Nehls-Sahabandu, Grabowsky, Dehlinger-Kremer, Schulz & Mayr (1990) Biochem. J. 272, 817-825] and subsequently phosphorylating the product by bovine brain Ins(1,4,5)P3 3-kinase. The product, N-(4-azidosalicyl)-aminoethanol(1)-1-phospho-D-myo-inositol 3,4,5-trisphosphate [AsaIns(1,3,4,5)P4] was radioiodinated and purified by anion-exchange chromatography. AsaIns(1,3,4,5)P4 bound to a high-affinity Ins(1,3,4,5)P4 receptor from pig cerebellum with an affinity only 3-fold lower than that of Ins(1,3,4,5)P4. Photoirradiation of 125I-AsaIns(1,3,4,5)P4 in the presence of the receptor preparation revealed that the radioactive label was specifically associated with a protein band of apparent molecular mass 42 kDa, which Donié & Reiser [(1991) Biochem. J. 275, 453-457] had previously tentatively assigned to the Ins(1,3,4,5)P4 receptor protein. The radioactive label was displaced from the receptor when the binding reaction with 125I-AsaIns(1,3,4,5)P4 was carried out in the presence of 5 microM-Ins(1,3,4,5)P4. Images Fig. 3. PMID:1660714

  10. Crystal structure of (E)-2-[1-(1,3-benzodioxol-5-yl)ethyl­idene]-N-ethyl­hydra­zine-1-carbo­thio­amide

    PubMed Central

    de Oliveira, Adriano Bof; Lira de Farias, Renan; Näther, Christian; Jess, Inke

    2015-01-01

    In the title compound, C12H15N3O2S, the 1,3-benzdioxole fragment is nearly planar [the maximum deviation being 0.0515 (14) Å], the N—N—C(=S)—N fragment is also nearly planar [the maximum deviation being 0.0480 (10) Å], and the dihedral angle between their mean planes is 23.49 (10)°. In the crystal, mol­ecules are linked by pairs of N—H⋯S hydrogen bonds, forming inversion dimers. The dimers are stacked along the a axis with neighbouring columns having the same direction; however, the mol­ecules show different orientations leading to a centrosymmetric arrangement. In the crystal, the methyl­ene group of the ethyl substituent and the terminal methyl H atoms are disordered over two sets of sites and were refined using a split model with an occupancy ratio of 0.5:0.5. PMID:25844252

  11. Lead-free and lead-based ABO3 perovskite relaxors with mixed-valence A-site and B-site disorder: Comparative neutron scattering structural study of (Na1/2Bi1/2)TiO3 and Pb(Mg1/3Nb2/3)O3

    NASA Astrophysics Data System (ADS)

    Ge, Wenwei; Devreugd, Christopher P.; Phelan, D.; Zhang, Qinhui; Ahart, Muhtar; Li, Jiefang; Luo, Haosu; Boatner, Lynn A.; Viehland, Dwight; Gehring, Peter M.

    2013-11-01

    We report the results of neutron elastic-scattering measurements made between -250 °C and 620 °C on the lead-free relaxor (Na1/2Bi1/2)TiO3 (NBT). Strong, anisotropic, elastic diffuse scattering intensity decorates the (100), (110), (111), (200), (210), and (220) Bragg peaks at room temperature. The wave-vector dependence of this diffuse scattering is compared to that in the lead-based relaxor Pb(Mg1/3Nb2/3)O3 (PMN) to determine if any features might be common to relaxors. Prominent ridges in the elastic diffuse scattering intensity contours that extend along ⟨110⟩ are seen that exhibit the same zone dependence as those observed in PMN and other lead-based relaxors. These ridges disappear gradually on heating above the cubic-to-tetragonal phase transition temperature TCT = 523 °C, which is also near the temperature at which the dielectric permittivity begins to deviate from Curie-Weiss behavior. We thus identify the ⟨110⟩-oriented ridges as a relaxor-specific property. The diffuse scattering contours also display narrower ridges oriented along ⟨100⟩ that are consistent with the x-ray results of Kreisel [Phys. Rev. BPRBMDO1098-012110.1103/PhysRevB.68.014113 68, 014113 (2003)]; these vanish near 320 °C, indicating that they have a different physical origin. The ⟨100⟩-oriented ridges are not observed in PMN. We observe no equivalent relaxor-specific elastic diffuse scattering from the homovalent relaxor analogues K0.95Li0.05TiO3 (A-site disordered) and KTa0.95Nb0.05O3 (B-site disordered). This suggests that the ⟨110⟩-oriented diffuse scattering ridges are correlated with the presence of strong random electric fields and invites a reassessment of what defines the relaxor phase. We find that doping NBT with 5.6% BaTiO3, a composition close to the morphotropic phase boundary with enhanced piezoelectric properties, increases the room-temperature correlation length along [11¯0] from 40 to 60 Å while doubling the associated integrated diffuse

  12. Effect of Pb(Fe{sub 1/2}Nb{sub 1/2})O{sub 3} modification on dielectric and piezoelectric properties of Pb(Mg{sub 1/3}Nb{sub 2/3})O{sub 3}-PbZr{sub 0.52}Ti{sub 0.48}O{sub 3} ceramics

    SciTech Connect

    Luo, Nengneng; Li, Qiang; Xia, Zhiguo

    2011-09-15

    Highlights: {yields} 10 mol% PFN modified PMN-PZT relaxor ferroelectric ceramics were prepared by the conventional solid-state mixed-oxide technique, and their structure, dielectric and piezoelectric properties were studied. {yields} At the frequency of 1 kHz, the maximum dielectric constant at room temperature ({epsilon}{sub r}) was 3519 and maximum dielectric constant ({epsilon}{sub m}) was 20,475, corresponding to the (0.9 - x)PMN-0.1PFN-xPZT ceramic composition of x = 0.8. While the sample with composition of x = 0.3 possessed the maximum dielectric relaxor factor of {gamma} = 1.94. The Curie temperature T{sub c} could be higher than 300 {sup o}C around morphotropic phase boundary (MPB) area which is much higher than some other system. {yields} The largest d{sub 33} could be as high as 318 pC/N when x = 0.9. And the maximum remnant polarization P{sub r} was 28.3 {mu}C/cm{sup 2} at x = 0.4. -- Abstract: 10 mol% Pb(Fe{sub 1/2}Nb{sub 1/2})O{sub 3} (PFN) modified Pb(Mg{sub 1/3}Nb{sub 2/3})O{sub 3}-PbZr{sub 0.52}Ti{sub 0.48}O{sub 3} (PMN-PZT) relaxor ferroelectric ceramics with compositions of (0.9 - x)PMN-0.1PFN-xPZT (x = 0.1, 0.2, 0.3, 0.4, 0.5, 0.6, 0.7, 0.8 and 0.9) were prepared. X-ray diffraction investigations indicated that as-prepared ceramics were of pure perovskite phase and the sample with composition of x = 0.8 was close to morphotropic phase boundary (MPB) between rhombohedral and tetragonal phase. Dielectric properties of the as-prepared ceramics were measured, and the Curie temperature (T{sub c}) increased sharply with increasing PZT content and could be higher than 300 {sup o}C around morphotropic phase boundary (MPB) area. At 1 kHz, the sample with composition of x = 0.1 had the largest room temperature dielectric constant {epsilon}{sub r} = 3519 and maximum dielectric constant {epsilon}{sub m} = 20,475 at T{sub m}, while the sample with composition of x = 0.3 possessed the maximum dielectric relaxor factor of {gamma} = 1.94. The largest d{sub 33

  13. Electronic Transitions of Jet-cooled SiC2, Si2Cn (n=1-3), Si3Cn (n = 1,2), and SiC6H4 between 250 and 710 nm

    NASA Astrophysics Data System (ADS)

    Steglich, M.; Maier, J. P.

    2015-03-01

    Electronic transitions of the title molecules were measured between 250 and 710 nm using a mass-resolved 1 + 1’ resonant two-photon ionization technique at a resolution of 0.1 nm. Calculations at the B3LYP/aug-cc-pVQZ level of theory support the analyses. Because of their spectral properties, SiC2, linear Si2C2, Si3C, and SiC6H4 are interesting target species for astronomical searches in the visible spectral region. Of special relevance is the Si-C2-Si chain, which features a prominent band at 516.4 nm of a strong transition (f = 0.25). This band and one from SiC6H4 at 445.3 nm were also investigated at higher resolution (0.002 nm).

  14. Benzene-1,2,4,5-tetra-carb-oxy-lic acid bis-(1,3,7-trimethyl-2,3,6,7-tetra-hydro-1H-purine-2,6-dione).

    PubMed

    Arman, Hadi D; Tiekink, Edward R T

    2013-01-01

    The asymmetric unit of the title co-crystal, C10H6O8·2C8H10N4O2, comprises a centrosymmetric benzene-1,2,4,5-tetra-carb-oxy-lic acid (LH4) mol-ecule and a mol-ecule of caffeine in a general position. LH4 is nonplanar, with the dihedral angles between the ring and pendent carb-oxy-lic acid groups being 44.22 (7) and 49.74 (7)°. By contrast, the caffeine mol-ecule is planar (r.m.s. deviation = 0.040 Å). Supra-molecular layers parallel to (-1-10) are sustained by carb-oxy-lic acid O-H⋯O(carbon-yl) and O-H⋯N(imidazole) hydrogen bonds, as well as by meth-yl-carbonyl C-H⋯O inter-actions. These stack via π-π inter-actions between the benzene and imidazole rings [inter-centroid distance = 3.4503 (10) Å]. PMID:24427071

  15. Triphenylethanamine Derivatives as Cholesteryl Ester Transfer Protein Inhibitors: Discovery of N-[(1R)-1-(3-Cyclopropoxy-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide (BMS-795311).

    PubMed

    Qiao, Jennifer X; Wang, Tammy C; Adam, Leonard P; Chen, Alice Ye A; Taylor, David S; Yang, Richard Z; Zhuang, Shaobin; Sleph, Paul G; Li, Julia P; Li, Danshi; Yin, Xiaohong; Chang, Ming; Chen, Xue-Qing; Shen, Hong; Li, Jianqing; Smith, Daniel; Wu, Dauh-Rurng; Leith, Leslie; Harikrishnan, Lalgudi S; Kamau, Muthoni G; Miller, Michael M; Bilder, Donna; Rampulla, Richard; Li, Yi-Xin; Xu, Carrie; Lawrence, R Michael; Poss, Michael A; Levesque, Paul; Gordon, David A; Huang, Christine S; Finlay, Heather J; Wexler, Ruth R; Salvati, Mark E

    2015-11-25

    Cholesteryl ester transfer protein (CETP) inhibitors raise HDL-C in animals and humans and may be antiatherosclerotic by enhancing reverse cholesterol transport (RCT). In this article, we describe the lead optimization efforts resulting in the discovery of a series of triphenylethanamine (TPE) ureas and amides as potent and orally available CETP inhibitors. Compound 10g is a potent CETP inhibitor that maximally inhibited cholesteryl ester (CE) transfer activity at an oral dose of 1 mg/kg in human CETP/apoB-100 dual transgenic mice and increased HDL cholesterol content and size comparable to torcetrapib (1) in moderately-fat fed hamsters. In contrast to the off-target liabilities with 1, no blood pressure increase was observed with 10g in rat telemetry studies and no increase of aldosterone synthase (CYP11B2) was detected in H295R cells. On the basis of its preclinical profile, compound 10g was advanced into preclinical safety studies. PMID:26524347

  16. Crystal structure of the 1,3,6,8-tetra-aza-tri-cyclo[4.3.1.1(3,8)]undecane (TATU)-4-nitro-phenol (1/2) adduct: the role of anomeric effect in the formation of a second hydrogen-bond inter-action.

    PubMed

    Rivera, Augusto; Osorio, Héctor Jairo; Uribe, Juan Manuel; Ríos-Motta, Jaime; Bolte, Michael

    2015-11-01

    In the title ternary co-crystalline adduct, C7H14N4·2C6H5NO3, mol-ecules are linked by two inter-molecular O-H⋯N hydrogen bonds, forming a tricomponent aggregates in the asymmetric unit. The hydrogen-bond formation to one of the N atoms is enough to induce structural stereoelectronic effects in the normal donor→acceptor direction. In the title adduct, the two independent nitro-phenol mol-ecules are essentially planar, with maximum deviations of 0.0157 (13) and 0.0039 (13) Å. The dihedral angles between the planes of the nitro group and the attached benzene rings are 4.04 (17) and 5.79 (17)°. In the crystal, aggregates are connected by C-H⋯O hydrogen bonds, forming a supra-molecular dimer enclosing an R 6 (6)(32) ring motif. Additional C-H⋯O inter-molecular hydrogen-bonding inter-actions form a second supra-molecular inversion dimer with an R 2 (2)(10) motif. These units are linked via C-H⋯O and C-H⋯N hydrogen bonds, forming a three-dimensional network. PMID:26594510

  17. The Calmodulin-Binding, Short Linear Motif, NSCaTE Is Conserved in L-Type Channel Ancestors of Vertebrate Cav1.2 and Cav1.3 Channels

    PubMed Central

    Taiakina, Valentina; Boone, Adrienne N.; Fux, Julia; Senatore, Adriano; Weber-Adrian, Danielle

    2013-01-01

    NSCaTE is a short linear motif of (xWxxx(I or L)xxxx), composed of residues with a high helix-forming propensity within a mostly disordered N-terminus that is conserved in L-type calcium channels from protostome invertebrates to humans. NSCaTE is an optional, lower affinity and calcium-sensitive binding site for calmodulin (CaM) which competes for CaM binding with a more ancient, C-terminal IQ domain on L-type channels. CaM bound to N- and C- terminal tails serve as dual detectors to changing intracellular Ca2+ concentrations, promoting calcium-dependent inactivation of L-type calcium channels. NSCaTE is absent in some arthropod species, and is also lacking in vertebrate L-type isoforms, Cav1.1 and Cav1.4 channels. The pervasiveness of a methionine just downstream from NSCaTE suggests that L-type channels could generate alternative N-termini lacking NSCaTE through the choice of translational start sites. Long N-terminus with an NSCaTE motif in L-type calcium channel homolog LCav1 from pond snail Lymnaea stagnalis has a faster calcium-dependent inactivation than a shortened N-termini lacking NSCaTE. NSCaTE effects are present in low concentrations of internal buffer (0.5 mM EGTA), but disappears in high buffer conditions (10 mM EGTA). Snail and mammalian NSCaTE have an alpha-helical propensity upon binding Ca2+-CaM and can saturate both CaM N-terminal and C-terminal domains in the absence of a competing IQ motif. NSCaTE evolved in ancestors of the first animals with internal organs for promoting a more rapid, calcium-sensitive inactivation of L-type channels. PMID:23626724

  18. The calmodulin-binding, short linear motif, NSCaTE is conserved in L-type channel ancestors of vertebrate Cav1.2 and Cav1.3 channels.

    PubMed

    Taiakina, Valentina; Boone, Adrienne N; Fux, Julia; Senatore, Adriano; Weber-Adrian, Danielle; Guillemette, J Guy; Spafford, J David

    2013-01-01

    NSCaTE is a short linear motif of (xWxxx(I or L)xxxx), composed of residues with a high helix-forming propensity within a mostly disordered N-terminus that is conserved in L-type calcium channels from protostome invertebrates to humans. NSCaTE is an optional, lower affinity and calcium-sensitive binding site for calmodulin (CaM) which competes for CaM binding with a more ancient, C-terminal IQ domain on L-type channels. CaM bound to N- and C- terminal tails serve as dual detectors to changing intracellular Ca(2+) concentrations, promoting calcium-dependent inactivation of L-type calcium channels. NSCaTE is absent in some arthropod species, and is also lacking in vertebrate L-type isoforms, Cav1.1 and Cav1.4 channels. The pervasiveness of a methionine just downstream from NSCaTE suggests that L-type channels could generate alternative N-termini lacking NSCaTE through the choice of translational start sites. Long N-terminus with an NSCaTE motif in L-type calcium channel homolog LCav1 from pond snail Lymnaea stagnalis has a faster calcium-dependent inactivation than a shortened N-termini lacking NSCaTE. NSCaTE effects are present in low concentrations of internal buffer (0.5 mM EGTA), but disappears in high buffer conditions (10 mM EGTA). Snail and mammalian NSCaTE have an alpha-helical propensity upon binding Ca(2+)-CaM and can saturate both CaM N-terminal and C-terminal domains in the absence of a competing IQ motif. NSCaTE evolved in ancestors of the first animals with internal organs for promoting a more rapid, calcium-sensitive inactivation of L-type channels. PMID:23626724

  19. 1,2-Disilanediyl Bis(triflate), F(3)CSO(3)-SiH(2)SiH(2)-O(3)SCF(3), as the Key Intermediate for a Facile Preparation of Open-Chain and Cyclic 1,1- and 1,2-Diaminodisilanes.

    PubMed

    Söldner, Marcus; Schier, Annette; Schmidbaur, Hubert

    1997-04-23

    Convenient high-yield syntheses for several open-chain and cyclic diaminodisilanes with fully hydrogenated Si-Si linkages are reported. The key intermediate for the preparation of the title compounds, 1,2-bis(((trifluoromethyl)sulfonyl)oxy)disilane (1), reacts with 2 equiv of diethylamine to afford a mixture of the isomers Et(2)NSiH(2)SiH(2)NEt(2) (2a) and (Et(2)N)(2)SiHSiH(3) (2a'). Isopropylamine and 1 give (i)Pr(2)NSiH(2)SiH(2)N(i)Pr(2) (2b) exclusively. Treatment of 1 with 1 equiv of a primary alkylamine affords 2,3,5,6-tetrasilapiperazines [RNSiH(2)SiH(2)RNSiH(2)SiH(2); R = (i)Pr (3a), (t)Bu (3b), Bzl (3c)] comprising two SiH(2)-SiH(2) linkages. 1,3-Bifunctional bis(isopropylamino)silanes [((i)PrNH)(2)SiR(2); R = Me, Ph] were found to react with 1 to give trisilaimidazolidines [((i)PrN)SiR(2)((i)PrN)SiH(2)SiH(2); R = Me (4a), Ph (4b)] again comprising the N-SiH(2)-SiH(2)-N unit. The crystal structures of N,N'-diisopropyl-2,2-diphenyl-2,4,5-trisilaimidazolidine (4b) and N,N'-di-tert-butyl-2,3,5,6-tetrasilapiperazine (3b) were determined in X-ray diffraction studies; the five-membered ring of 4b is nearly planar with all nitrogen atoms in a planar configuration. The six-membered ring of 3b has a twist conformation, but again with the two nitrogen atoms in a planar configuration. Surprisingly, the treatment of 1 with 1,4-bifunctional N,N'-dialkylethylenediamines [(RNHCH(2)-)(2); R = (i)Pr, (t)Bu] does not give the analogous six-membered-ring compounds but leads selectively to the isomeric five-membered heterocycles [(CH(2)NR)(2)SiHSiH(3); R = (i)Pr (5a), (t)Bu (5b)], which are the products of a Si --> Si hydrogen shift rearrangement. PMID:11669777

  20. The halogen-bonded adduct 1,4-bis(pyri-din-4-yl)buta-1,3-diyne-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexa-deca-fluoro-1,8-diiodo-octane (1/1).

    PubMed

    Cavallo, Gabriella; Marras, Giovanni; Metrangolo, Pierangelo; Pilati, Tullio; Terraneo, Giancarlo

    2013-03-01

    In the crystal structure of the title compound, C8F16I2·C14H8N2, the mol-ecules form infinite chains parallel to [2-11] through two symmetry-independent C-I⋯N halogen bonds (XBs). As commonly found, the perfluoro-alkyl mol-ecules segregate from the hydro-carbon ones, forming a layered structure. Apart from the XBs, the only contact below the sum of van der Waals radii is a weak H⋯F contact. The topology of the network is a nice example of the paradigm of the expansion of ditopic starting modules; the XB leads to the construction of infinite supramolecular chains along [2-11] formed by alternating XB donors and acceptors. PMID:23476525