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Sample records for 2 3 6

  1. Cs(2)UPd(3)Se(6).

    PubMed

    Oh, George N; Ibers, James A

    2011-01-12

    Dicaesium uranium(IV) tripalladium(II) hexa-selenide, Cs(2)UPd(3)Se(6), crystallizes in the space group Fmmm in the Ba(2)NaCu(3)O(6) structure type. The asymmetric unit comprises the following atoms with site symmetries as shown: U1 (mm2), Cs1 (222), Cs2 (m2m), Pd1 (.m.), Pd2 (2mm), Se1 (m..), and Se2 (1). This layered structure contains six edge-sharing square-planar [PdSe(4)] units that form a hexa-gon. These, in turn, edge-share with [USe(6)] trigonal-prismatic units, forming an extended layer parallel to (010). The layers are stacked along [010]. They are staggered, and are separated by the Cs atoms. The Cs atoms are either coordinated in a square anti-prism of Se atoms or are ten-coordinate, with one square face and the opposite face hexa-gonal.

  2. 2,3,4,6-Tetrachlorophenol

    Integrated Risk Information System (IRIS)

    2,3,4,6 - Tetrachlorophenol ; CASRN 58 - 90 - 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 Noncar

  3. 2,2\\',3,3\\',4,4\\',5,5\\',6,6\\'-Decabromodiphenyl ether (BDE-209)

    Integrated Risk Information System (IRIS)

    2,2 ' , 3,3 ' , 4,4 ' , 5,5 ' , 6,6 ' - Decabromodiphenyl ether ( BDE - 209 ) ; CASRN 1163 - 19 - 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

  4. Pb(3)Te(2)O(6)Br(2).

    PubMed

    Weil, Matthias; Stöger, Berthold

    2010-01-16

    Single crystals of the title compound, trilead(II) bis-[tellurate(IV)] dibromide, have been grown under hydro-thermal conditions. The structure is isotypic with that of the chloride analogue, Pb(3)Te(2)O(6)Cl(2), and consists of three Pb, two Te, two Br and four O atoms in the asymmetric unit. Except for two of the O atoms, all atoms are located on mirror planes. The Pb(3)Te(2)O(6)Br(2) structure can be described as being built up from (∞) (2)[Pb(3)Te(2)O(6)](2+) layers extending parallel to (20) and Br(-) anions between the layers. Cohesion of the structure is accomplished through Pb-Br contacts of two of the three lead atoms, leading to highly asymmetric coordination polyhedra. The lone-pair electrons of both Te(IV) and Pb(II) atoms are stereochemically active and point towards the anionic halide layers.

  5. 2,3-Dimethyl-6-nitro-2H-indazole

    PubMed Central

    Chen, Yan; Fang, Zheng; Wei, Ping

    2009-01-01

    In the mol­ecule of the title compound, C9H9N3O2, the indazole ring system is almost planar [maximum deviation = 0.019 (3) Å for the C atom bearing the nitro group]. In the crystal structure, inter­molecular C—H⋯O inter­actions link the mol­ecules into centrosymmetric dimers, forming R 2 2(18) ring motifs. Aromatic π–π contacts between indazole rings [centroid–centroid distances = 3.632 (1) and 3.705 (1) Å] may further stabilize the structure. PMID:21583483

  6. Synthesis of novel 6,6'-methylene-bis-[3-(2-anilinoacetyl)-4-hydroxycoumarin] derivatives.

    PubMed

    Sanjeeva Reddy, Cherkupally; Raghu, Mekala

    2008-12-01

    The synthesis of novel 6,6'-methylene-bis-[3-(2-anilinoacetyl)-4-hydroxycoumarin] derivatives 6a-f was achieved in excellent yields from 6,6'-methylene-bis-[3-(2-bromoacetyl)-4-hydroxycoumarin] 5 and various arylamines. 5,5'-Methylene-bis-ethylsalicylate 3 was obtained by the esterfication of 5,5'-methylene-bis-salicylic acid 2 with ethanol, which was in turn obtained from salicylic acid 1 and formaldehyde. Cyclocondensation of 3 with ethyl acetoacetate resulted in 6,6'-methylene-bis-[3-acetyl-4-hydroxycoumarin] 4, which on selective alpha-bromination with molecular bromine in the presence of montmorillonite K10-AlCl(3) catalyst, in chloroform-ethyl acetate binary solvent mixture at room temperature, afforded the compound 5 in excellent yield. All the newly synthesized compounds were characterized by their spectral data.

  7. 2-Amino-6-methyl-pyridinium 3-chloro-benzoate.

    PubMed

    Thanigaimani, Kaliyaperumal; Khalib, Nuridayanti Che; Arshad, Suhana; Razak, Ibrahim Abdul

    2013-03-01

    In the title salt, C6H9N2(+)·C7H4ClO2(-), the 3-chloro-benzoate anion shows a whole-mol-ecule disorder over two positions with a refined occupancy ratio of 0.505 (4):0.495 (4). In the crystal, the cations and anions are linked via N-H⋯O hydrogen bonds, forming a centrosymmetric 2 + 2 aggregate with R2(2)(8) and R4(2)(8) ring motifs. The crystal structure also features a π-π stacking inter-action between the pyridinium rings with a centroid-centroid distance of 3.8339 (9) Å. PMID:23476517

  8. The v6 = 1 and v6 = 2 vibrational states of DCF 3

    NASA Astrophysics Data System (ADS)

    Pracna, Petr; Ceausu-Velcescu, Adina; Bürger, Hans

    2008-08-01

    The high-resolution infrared spectra of DCF 3 were reinvestigated in the ν6 fundamental band region near 500 cm -1 and around 1000 cm -1 with the aim to assign and analyze the overtone level of the asymmetric CF 3 bending vibration v6 = 2.The present paper reports on the first study of both its sublevels (A 1 and E corresponding to l = 0 and ±2, respectively) through the high-resolution analysis of the overtone 2ν62 band and the hot 2ν6±26±1 and 2ν60-ν6±1 bands.The well-known "loop method", applied to ν6,2ν6±26±1 and 2ν62, yielded ground state energy differences Δ( K, J) = E0( K, J) - E0( K - 3, J) for the range of K = 6 to 30.In the final fitting of molecular parameters, we used the strategy of fitting all upper state data together with the ground state rotational transitions.This is equivalent to that calculating separately the C0,DK0 and HK0 coefficients of the K-dependent part of the ground state energy terms from the combination loops.All rotational constants of the ground state up to sextic order could be refined in the calculation.This led to a very accurate determination of C0 = 0.18924413(25) cm -1, DK0=2.1789(26)×10-7cm, and also HK0=-1.0496(75)×10-12cm. In the course of analyzing simultaneously the overtone 2ν62 band together with the 2ν6±26±1 and ν6 bands, the original assignment of the fundamental ν6 band [Bürger et al., J. Mol. Spectrosc. 182 (1997) 34-49] was found to be incompatible with the present one. Assignments of the ( k + 1, l6 = +1)/( k - 1, l6 = -1) levels had to be interchanged, which changed the value of Cζ6 = -0.14198768(26) cm -1 and the sign of the combination of constants C - B - Cζ in the v6 = 1 level to a negative value.

  9. 1,2,3,3',4',6'-Hexaacetyl-4,6-O-benzyl-idenesucrose.

    PubMed

    Brito-Arias, Marco A; Soto-Ortega, Miguel; García-Báez, Efrén V

    2011-01-01

    In the title compound, C(31)H(38)O(17), the 1,3-dioxane and pyran-oside rings both show (4)C(1) chair conformations while for the d-fructofuran-oside moiety an envelop 3E conformation is observed. The phenyl ring is oriented almost perpendicular to the 1,3-dioxane ring [dihedral angle = 79.3 (2)°], and the acetate groups are equatorial for the pyran-oside ring and axial for the furan-oside ring. The analysis of potential hydrogen bonds shows both intra- and inter-molecular C-H⋯O contacts to be present. PMID:21523142

  10. Structure and magnetism of S = 1/2 kagome antiferromagnets NiCu3(OH)6Cl2 and CoCu3(OH)6Cl2.

    PubMed

    Li, Yue-sheng; Zhang, Qing-ming

    2013-01-16

    We have successfully synthesized S = 1/2 kagome antiferromagnets MCu(3)(OH)(6)Cl(2) (M = Ni and Co) by a hydrothermal method with a rotating pressure vessel. Structural characterization shows that both compounds have similar crystal structure to ZnCu(3)(OH)(6)Cl(2) with R3m symmetry. As with ZnCu(3)(OH)(6)Cl(2), the compounds show no obvious hysteresis at 2 K. A spin-glass transition is found in both NiCu(3)(OH)(6)Cl(2) and CoCu(3)(OH)(6)Cl(2) at low temperatures (6.0 and 3.5 K respectively) by AC susceptibility measurements. This indicates no long-range magnetic order and a strong spin frustration. The substitution of Zn(2+) by magnetic ions Ni(2+) or Co(2+) effectively enhances the interlayer exchange coupling and changes the ground state of the kagome spin system.

  11. Structure and magnetism of S = 1/2 kagome antiferromagnets NiCu3(OH)6Cl2 and CoCu3(OH)6Cl2

    NASA Astrophysics Data System (ADS)

    Li, Yue-sheng; Zhang, Qing-ming

    2013-01-01

    We have successfully synthesized S = 1/2 kagome antiferromagnets MCu3(OH)6Cl2 (M = Ni and Co) by a hydrothermal method with a rotating pressure vessel. Structural characterization shows that both compounds have similar crystal structure to ZnCu3(OH)6Cl2 with R\\bar {3}m symmetry. As with ZnCu3(OH)6Cl2, the compounds show no obvious hysteresis at 2 K. A spin-glass transition is found in both NiCu3(OH)6Cl2 and CoCu3(OH)6Cl2 at low temperatures (6.0 and 3.5 K respectively) by AC susceptibility measurements. This indicates no long-range magnetic order and a strong spin frustration. The substitution of Zn2+ by magnetic ions Ni2+ or Co2+ effectively enhances the interlayer exchange coupling and changes the ground state of the kagome spin system.

  12. Syntheses and Structures of F6 XeNCCH3 and F6 Xe(NCCH3)2.

    PubMed

    Matsumoto, Kazuhiko; Haner, Jamie; Mercier, Hélène P A; Schrobilgen, Gary J

    2015-11-16

    Acetonitrile and the potent oxidative fluorinating agent XeF6 react at -40 °C in Freon-114 to form the highly energetic, shock-sensitive compounds F6XeNCCH3 (1) and F6Xe(NCCH3)2⋅CH3CN (2⋅CH3CN). Their low-temperature single-crystal X-ray structures show that the adducted XeF6 molecules of these compounds are the most isolated XeF6 moieties thus far encountered in the solid state and also provide the first examples of Xe(VI)-N bonds. The geometry of the XeF6 moiety in 1 is nearly identical to the calculated distorted octahedral (C3v) geometry of gas-phase XeF6. The C2v geometry of the XeF6 moiety in 2 resembles the transition state proposed to account for the fluxionality of gas-phase XeF6. The energy-minimized gas-phase geometries and vibrational frequencies were calculated for 1 and 2, and their respective binding energies with CH3CN were determined. The Raman spectra of 1 and 2⋅CH3CN were assigned by comparison with their calculated vibrational frequencies and intensities. PMID:26388107

  13. A comparative study of pi-arene-bridged lanthanum arylamide and aryloxide dimers. Solution behavior, exchange mechanisms, and X-ray crystal structures of La2(NH-2,6-iPr2C6H3)6, La(NH-2,6-iPr2C6H3)3(THF)3, and La(NH-2,6-iPr2C6H3)3(py)2.

    PubMed

    Giesbrecht, Garth R; Gordon, John C; Clark, David L; Hay, P Jeffrey; Scott, Brian L; Tait, C Drew

    2004-05-26

    Reaction of 3 equiv of 2,6-diisopropylaniline with La[N(SiMe(3))(2)](3) produces the dimeric species La(2)(NHAr)(6) (1). X-ray crystallography reveals a centrosymmetric structure, where the dimeric unit is bridged by intermolecular eta(6)-arene interactions of a unique arylamide ligand attached to an adjacent metal center. Exposure of 1 to THF results in formation of the monomeric tris-THF adduct La(NHAr)(3)(THF)(3) (2), which was shown by X-ray crystallography to maintain a fac-octahedral structure in the solid state. (1)H NMR spectroscopy illustrates that the binding of THF to 1 to form 2 is reversible and removal of THF under vacuum regenerates dimeric 1. Addition of pyridine to 1 yields the monomeric bis-pyridine adduct La(NHAr)(3)(py)(2) (3), which exhibits a distorted trigonal-bipyramidal La metal center. Solution (1)H NMR, IR, and Raman spectroscopy indicate that the pi-arene-bridged dimeric structure of 1 is maintained in solution. Variable-temperature (1)H NMR spectroscopic investigations of 1 are consistent with a monomer-dimer equilibrium at elevated temperature. In contrast, variable-temperature (1)H NMR spectroscopic investigations of the aryloxide analogue La(2)(OAr)(6) (4) show that the bridging and terminal aryloxide groups exchange by a mechanism in which the dimeric nature of the compound is retained. Density functional theory (DFT) calculations were carried out on model compounds La(2)(OC(6)H(5))(6), La(2)(NHC(6)H(5))(6), and (C(6)H(5)R)La(XC(6)H(5))(3), where X = O or NH and R = H, OH, or NH(2). The formation of eta(6)-arene interactions is energetically favored over monomeric LaX(3) (X = OPh or NHPh) with the aryloxide pi-arene interaction being stronger than the arylamide pi-arene interaction. Calculation of vibrational frequencies reveals the origin of the observed IR spectral behavior of both La(2)(OC(6)H(5))(6) and La(2)(NHC(6)H(5))(6), with the higher energy nu(C=C) stretch due to terminal ligands and the lower energy stretch associated

  14. Fragrance material review on 3,4,5,6,6-pentamethylheptan-2-ol.

    PubMed

    McGinty, D; Scognamiglio, J; Letizia, C S; Api, A M

    2010-07-01

    A toxicologic and dermatologic review of 3,4,5,6,6-pentamethylheptan-2-ol when used as a fragrance ingredient is presented. 3,4,5,6,6-Pentamethylheptan-2-ol is a member of the fragrance structural group branched chain saturated alcohols. The common characteristic structural elements of the alcohols with saturated branched chain are one hydroxyl group per molecule, and a C(4)-C(12) carbon chain with one or several methyl side chains. This review contains a detailed summary of all available toxicology and dermatology papers that are related to this individual fragrance ingredient and is not intended as a stand-alone document. A safety assessment of the entire branched chain saturated alcohol group will be published simultaneously with this document; please refer to Belsito et al. (2010) for an overall assessment of the safe use of this material and all other branched chain saturated alcohols in fragrances.

  15. 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...

  16. Synthesis, structure, and characterization of two new polar sodium tungsten selenites: Na2(WO3)3(SeO32H2O and Na6(W6O19)(SeO3)2.

    PubMed

    Nguyen, Sau Doan; Halasyamani, P Shiv

    2013-03-01

    Two new quaternary sodium tungsten selenites, Na2(WO3)3(SeO32H2O (P31c) and Na6(W6O19)(SeO3)2 (C2), have been synthesized and characterized. The former exhibits a hexagonal tungsten oxide layered structure, whereas the latter has a one-dimensional "ribbon" structure. The layers and "ribbons" consist of distorted WO6 and asymmetric SeO3 polyhedra. The layers in Na2(WO3)3(SeO32H2O and the "ribbons" in Na6(W6O19)(SeO3)2 are separated by Na(+) cations. Powder second-harmonic-generation (SHG) measurements on Na2(WO3)3(SeO32H2O and Na6(W6O19)(SeO3)2 using 1064 nm radiation reveal SHG efficiencies of approximately 450× and 20× α-SiO2, respectively. Particle size versus SHG efficiency measurements indicate that the materials are type 1 non-phase-matchable. Converse piezoelectric measurements result in d33 values of approximately 23 and 12 pm/V, whereas pyroelectric measurements reveal coefficients of -0.41 and -1.10 μC/m(2)·K at 60 °C for Na2(WO3)3(SeO32H2O and Na6(W6O19)(SeO3)2, respectively. Frequency-dependent polarization measurements confirm that the materials are nonferroelectric; i.e., the macroscopic polarization is not reversible, or "switchable". IR and UV-vis spectroscopy, thermogravimetric and differential thermal analysis measurements, and electron localization function calculations were also done for the materials. Crystal data: Na2(WO3)3(SeO32H2O, trigonal, space group P31c (No. 159), a = 7.2595(6) Å, b = 7.2595(6) Å, c = 12.4867(13) Å, V = 569.89(9) Å(3), Z = 2; Na6(W6O19)(SeO3)2, monoclinic, space group C2 (No. 5), a = 42.169(8) Å, b = 7.2690(15) Å, c = 6.7494(13) Å, β = 98.48(3)°, V = 2046.2(7) Å(3), Z = 4.

  17. Sequence variants at CHRNB3-CHRNA6 and CYP2A6 affect smoking behavior

    PubMed Central

    Thorgeirsson, Thorgeir E.; Gudbjartsson, Daniel F.; Surakka, Ida; Vink, Jacqueline M.; Amin, Najaf; Geller, Frank; Sulem, Patrick; Rafnar, Thorunn; Esko, Tõnu; Walter, Stefan; Gieger, Christian; Rawal, Rajesh; Mangino, Massimo; Prokopenko, Inga; Mägi, Reedik; Keskitalo, Kaisu; Gudjonsdottir, Iris H.; Gretarsdottir, Solveig; Stefansson, Hreinn; Thompson, John R.; Aulchenko, Yurii S.; Nelis, Mari; Aben, Katja K.; den Heijer, Martin; Dirksen, Asger; Ashraf, Haseem; Soranzo, Nicole; Valdes, Ana M; Steves, Claire; Uitterlinden, André G; Hofman, Albert; Tönjes, Anke; Kovacs, Peter; Hottenga, Jouke Jan; Willemsen, Gonneke; Vogelzangs, Nicole; Döring, Angela; Dahmen, Norbert; Nitz, Barbara; Pergadia, Michele L.; Saez, Berta; De Diego, Veronica; Lezcano, Victoria; Garcia-Prats, Maria D.; Ripatti, Samuli; Perola, Markus; Kettunen, Johannes; Hartikainen, Anna-Liisa; Pouta, Anneli; Laitinen, Jaana; Isohanni, Matti; Huei-Yi, Shen; Allen, Maxine; Krestyaninova, Maria; Hall, Alistair S; Jones, Gregory T.; van Rij, Andre M.; Mueller, Thomas; Dieplinger, Benjamin; Haltmayer, Meinhard; Jonsson, Steinn; Matthiasson, Stefan E.; Oskarsson, Hogni; Tyrfingsson, Thorarinn; Kiemeney, Lambertus A.; Mayordomo, Jose I.; Lindholt, Jes S; Pedersen, Jesper Holst; Franklin, Wilbur A.; Wolf, Holly; Montgomery, Grant W.; Heath, Andrew C.; Martin, Nicholas G.; Madden, Pamela A.F.; Giegling, Ina; Rujescu, Dan; Järvelin, Marjo-Riitta; Salomaa, Veikko; Stumvoll, Michael; Spector, Tim D; Wichmann, H-Erich; Metspalu, Andres; Samani, Nilesh J.; Penninx, Brenda W.; Oostra, Ben A.; Boomsma, Dorret I.; Tiemeier, Henning; van Duijn, Cornelia M.; Kaprio, Jaakko; Gulcher, Jeffrey R.; McCarthy, Mark I.; Peltonen, Leena; Thorsteinsdottir, Unnur; Stefansson, Kari

    2011-01-01

    Smoking is a risk factor for most of the diseases leading in mortality1. We conducted genome-wide association (GWA) meta-analyses of smoking data within the ENGAGE consortium to search for common alleles associating with the number of cigarettes smoked per day (CPD) in smokers (N=31,266) and smoking initiation (N=46,481). We tested selected SNPs in a second stage (N=45,691 smokers), and assessed some in a third sample (N=9,040). Variants in three genomic regions associated with CPD (P< 5·10−8), including previously identified SNPs at 15q25 represented by rs1051730-A (0.80 CPD,P=2.4·10−69), and SNPs at 19q13 and 8p11, represented by rs4105144-C (0.39 CPD, P=2.2·10−12) and rs6474412-T (0.29 CPD,P= 1.4·10−8), respectively. Among the genes at the two novel loci, are genes encoding nicotine-metabolizing enzymes (CYP2A6 and CYP2B6), and nicotinic acetylcholine receptor subunits (CHRNB3 and CHRNA6) highlighted in previous studies of nicotine dependence2-3. Nominal associations with lung cancer were observed at both 8p11 (rs6474412-T,OR=1.09,P=0.04) and 19q13 (rs4105144-C,OR=1.12,P=0.0006). PMID:20418888

  18. Cytotoxic Mannich bases of 6-(3-aryl-2-propenoyl)-2(3H)-benzoxazolones.

    PubMed

    Ivanova, Y; Momekov, G; Petrov, O; Karaivanova, M; Kalcheva, V

    2007-01-01

    A series of 12 new Mannich bases with chalcone core structure were synthesized as potential antineoplastic agents, via N-aminomethylation of two parent 6-(3-aryl-2-propenoyl)-2(3H)-benzoxazolones. The newly synthesized compounds as well as the chalcone prototypes were evaluated for cytotoxicity in the human pre-B-cell leukemia cell line BV-173 using the MTT-dye reduction assay. The tested compounds exhibited concentration-dependent cytotoxic effects at low micromolar concentrations. Ten of the Mannich bases characterized by significant activity in BV-173 were further evaluated against the chronic myeloid leukemia cell line K-562 and were found to suppress the growth of these cells at relatively higher concentrations as compared to the former tumor model. Selected Mannich bases induced programmed cell death in BV-173 at a concentration of 2.5muM as evidenced by the encountered DNA-laddering. Taken together our data suggest that the presented heterocyclic chalcone derived Mannich bases necessitate detailed pharmacological evaluation in order to define further the structure activity relationships, in a larger spectrum of tumor models and to elucidate the mechanisms implicated in the observed cytotoxic effects.

  19. Direct ab initio study of the C6H6 + CH3/C2H5 = C6H5 + CH4/C2H6 reactions

    NASA Astrophysics Data System (ADS)

    Mai, Tam V.-T.; Ratkiewicz, Artur; Duong, Minh v.; Huynh, Lam K.

    2016-02-01

    A kinetic study of the reactions C6H6 + CH3/C2H5 = C6H5 + CH4/C2H6 was carried out in the temperature range of 300-2500 K using high levels of electronic structure theory, namely, CCSD(T)/CBS//BH&HLYP/cc-pVDZ, and canonical variational transition state theory (CVT) with corrections for small curvature tunneling (SCT) and hindered internal rotation (HIR) treatments. It is found that variational effect is not important and both SCT and HIR corrections noticeably affect the rate constants. Being in good agreement with literature data, the calculated results provide solid basis information for the investigation of the polyaromatic hydrocarbon (PAH) + alkyl radical reaction, an important class in combustion and soot formation.

  20. Connecting modes of linking ligands containing different terminal groups (pyridyl-amine or pyridyl-pyridyl): Preparation and structures of {[Cd( L1) 2(OH 2) 2]·(ClO 4) 2·(C 6H 6)} ∞, {[Cd( L2) 2(ClO 4) 2]·(CH 3OH) 2} ∞, {[Cd( L3) 2(OH 2) 2]·(ClO 4) 2} ∞, and [Cd( L4) 2(CH 3OH) 2(ClO 4) 2] {( m-py)-CH dbnd N-(CH 3)C 6H 3-C 6H 3(CH 3)-NH 2 ( m = 3 ( L1) or 4 ( L2)); ( n-py)-CH dbnd N-(CH 3)C 6H 3-C 6H 3(CH 3)-N dbnd CH-( n-py); ( n = 3 ( L3) or 4 ( L4))}

    NASA Astrophysics Data System (ADS)

    Yun, Sung Yol; Lee, Kyung-Eun; Lee, Soon W.

    2009-10-01

    We prepared four potential linking ligands, [(3-py)-CH dbnd N-(CH 3)C 6H 3-C 6H 3(CH 3)-NH 2, L1], [(4-py)-CH dbnd N-(CH 3)C 6H 3-C 6H 3(CH 3)-NH 2, L2], [(3-py)-CH dbnd N-(CH 3)C 6H 3-C 6H 3(CH 3)-N dbnd CH-(3-py), L3], and [(4-py)-CH dbnd N-(CH 3)C 6H 3-C 6H 3(CH 3)-N dbnd CH-(4-py), L4], all of which contain an intervening biphenyl fragment. Whereas ligands L1 and L2 have two types of terminal groups (pyridyl-amine), ligands L3 and L4 have a single type of terminal groups (pyridyl-pyridyl). Ligands L1- L4 reacted with cadmium nitrate to produce {[Cd( L1) 2(OH 2) 2]·(ClO 4) 2·(C 6H 6)} ∞ ( 1), {[Cd( L2) 2(ClO 4) 2]·(CH 3OH) 2} ∞ ( 2), {[Cd( L3) 2(OH 2) 2]·(ClO 4) 2} ∞ ( 3), and [Cd( L4) 2(CH 3OH) 2(ClO 4) 2] ( 4), respectively. Whereas compounds 1- 3 are 1-dimensional coordination polymers, compound 4 is a discrete molecular species.

  1. Site-sensitive energy transfer modes in Ca3Al2O6: Ce(3+)/Tb(3+)/Mn(2+) phosphors.

    PubMed

    Zhang, Jilin; He, Yani; Qiu, Zhongxian; Zhang, Weilu; Zhou, Wenli; Yu, Liping; Lian, Shixun

    2014-12-28

    Ce(3+)/Eu(2+), Tb(3+) and Mn(2+) co-doping in single-phase hosts is a common strategy to achieve white-light phosphors via energy transfer, which provides a high color rendering index (CRI) value and good color stability. However, not all hosts are suitable for white-light phosphors due to inefficient energy transfer. In this study, the site-sensitive energy transfer from different crystallographic sites of Ce(3+) to Tb(3+)/Mn(2+) in Ca3Al2O6 has been investigated in detail. The energy transfer from purplish-blue Ce(3+) to Tb(3+) is an electric dipole-dipole mode, and the calculated critical distance (Rc) suggests the existence of purplish-blue Ce(3+)-Tb(3+) clusters. No energy transfer is observed from purplish-blue Ce(3+) to Mn(2+). In co-doped phosphors based on greenish-blue Ce(3+), however, the radiative mode dominates the energy transfer from Ce(3+) to Tb(3+), and an electric dipole-quadrupole interaction is responsible for the energy transfer from Ce(3+) to Mn(2+). A detailed discussion on the site-sensitive energy transfer modes might provide a new aspect to discuss and understand the possibilities and mechanisms of energy transfer, according to certain crystallographic sites in a complex host with different cation sites, as well as provide a possible approach in searching for single-phase white-light-emitting phosphors.

  2. CROSSFLOW FILTRATION: EM-31, WP-2.3.6

    SciTech Connect

    Duignan, M.; Nash, C.; Poirier, M.

    2011-02-01

    tests to evaluate methods to improve filter performance. With the proper use of filter flow conditions and filter enhancers, filter flow rates can be increased over rates currently realized today. Experiments that use non-radioactive simulants for actual waste always carry the inherent risk of not eliciting prototypic results; however, they will assist in focusing the scope needed to minimize radioactive testing and thus maximize safety. To that end this investigation has determined: (1) Waste simulant SB6 was found to be more challenging to filtration than a SRS Tank 8F simulant; (2) Higher solids concentration presents a greater challenge to filtration; (3) Filter cake is something that should be properly developed in initial filter operation; (4) Backpulsing is not necessary to maintain a good filter flux with salt wastes; (5) Scouring a filter without cleaning will lead to improved filter performance; (6) The presence of a filter cake can improve the solids separation by an order of magnitude as determined by turbidity; (7) A well developed cake with periodic scouring may allow a good filter flux to be maintained for long periods of time; and (8) Filtrate flux decline is reversible when the concentration of the filtering slurry drops and the filter is scoured.

  3. Aromatic fluorine compounds. X. The 2,3- and 2,6-difluoropyridines

    USGS Publications Warehouse

    Finger, G.C.; Starr, L.D.; Roe, A.; Link, W.J.

    1962-01-01

    The preparation of difluoropyridines by the Schiemann reaction was investigated. 2-Amino-6-fluoropyridine (IIIa), necessary for the synthesis of 2,6-difluoropyridine (IVa) by the Schiemann reaction, was conveniently prepared by the Curtius degradation of 6-fluoropicolinic hydrazide (IIa) and by the Hofmann reaction on 6-fluoropicolinamide (IId). Since an ??-fluorine on a pyridine nucleus is preferentially replaced by hydrazine when it is either adjacent to or opposite a carbomethoxy group, the hydrazides necessary for the synthesis of 3-amino-2- and 6-fluoropyridine could not be prepared. These amines were prepared from the appropriate 2-fluoropyridinecarboxamide by the Hofmann reaction. The preparation of difluoropyridines was successful with two of the aminofluoropyridines and led to the following new compounds: 2,3-difluoro(IVb) and 2,6-difluoropyridine (IVa).

  4. Teachers Teaching Teachers (T3). Volume 6, Number 2

    ERIC Educational Resources Information Center

    Armstrong, Anthony, Ed.

    2010-01-01

    "Teachers Teaching Teachers" ("T3") focuses on coaches' roles in the professional development of teachers. Each issue also explores the challenges and rewards that teacher leaders encounter. This issue includes: (1) Standing Up, Speaking Out: Teacher Voices Lift to Influence National Policy (Anthony Armstrong); (2) Tool: Develop a Relationship…

  5. Solubility parameter of poly(2-[3-(6-tetralino)-3-methyl-1-cyclobutyl]-2-hydroxyethyl methacrylate)

    NASA Astrophysics Data System (ADS)

    Wohlfarth, Ch.

    This document is part of Subvolume D2 'Polymer Solutions - Physical Properties and their Relations I (Thermodynamic Properties: PVT -Data and miscellaneous Properties of polymer Solutions) of Volume 6 `Polymers' of Landolt-Börnstein - Group VIII `Advanced Materials and Technologies'.

  6. Preparation of 3,3'-azobis(6-amino-1,2,4,5-tetrazine)

    DOEpatents

    Hiskey, Michael A.; Chavez, David E.; Naud, Darren

    2002-01-01

    The compound of the structure ##STR1## where a, b, c, d and e are 0 or 1 and a+b+c+d+e is from 0 to 5 is disclosed together with the species 3,3'-azobis(6-amino-1,2,4,5-tetrazine) and a process of preparing such compounds.

  7. Fragrance material review on 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)pent-1-en-3-one.

    PubMed

    Scognamiglio, J; Letizia, C S; Api, A M

    2013-12-01

    A toxicologic and dermatologic review of 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)pent-1-en-3-one when used as a fragrance ingredient is presented. 1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)pent-1-en-3-one is a member of the fragrance structural group Alkyl Cyclic Ketones. These fragrances can be described as being composed of an alkyl, R1, and various substituted and bicyclic saturated or unsaturated cyclic hydrocarbons, R2, in which one of the rings may include up to 12 carbons. Alternatively, R2 may be a carbon bridge of C2-C4 carbon chain length between the ketone and cyclic hydrocarbon. This review contains a detailed summary of all available toxicology and dermatology papers that are related to this individual fragrance ingredient and is not intended as a stand-alone document. Available data for 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)pent-1-en-3-one were evaluated then summarized and includes physical properties data. A safety assessment of the entire Alkyl Cyclic Ketones will be published simultaneously with this document; please refer to Belsito et al. (Belsito, D., Bickers, D., Bruze, M., Calow, P., Dagli, M., Fryer, A.D., Greim, H., Miyachi, Y., Saurat, J.H., Sipes, I.G., 2013. A Toxicologic and Dermatologic Assessment of Alkyl Cyclic Ketones when used as fragrance ingredients. Submitted for publication) for an overall assessment of the safe use of this material and all Alkyl Cyclic Ketones in fragrances.

  8. Synthesis and photoluminescence properties of Ca3B2O6:Tb3+ nanophosphors

    NASA Astrophysics Data System (ADS)

    Manhas, Mohit; Kumar, Vinay; Ntwaeaborwa, O. M.; Swart, H. C.

    2014-04-01

    The green light emitting Tb3+ doped Ca3B2O6 nanophosphors have been synthesized by combustion method at 600°C, and their luminescent properties have been studied. The formation of phosphors has been confirmed by X-ray diffraction (XRD). The photoluminescence (PL) spectra show four emission peaks at 491 nm, 544 nm, 587 and 621 nm. It exhibited a strong green emission located at 544 nm. The effect of different dopant concentrations on emission intensity has also been studied. The maximum photo emission intensity of the Ca3B2O6:Tb3+ was obtained at a dopant concentration of 1.5 mol% of Tb3+.

  9. [Rb(18-crown-6)][Rb([2.2.2]-cryptand)]Rb(2)Sn(9)·5NH(3).

    PubMed

    Gaertner, Stefanie; Korber, Nikolaus

    2011-05-01

    The crystal structure of the title compound, poly[[(4,7,13,16,21,24-hexa-oxa-1,10-diaza-bicyclo-[8.8.8]hexa-cosa-ne)rubidium] [[(1,4,7,10,13,16-hexa-oxacyclo-octa-deca-ne)rubidium]di-μ-rubidium-μ-nona-stannide] penta-ammonia], {[Rb(C(18)H(36)N(2)O(6))][Rb(3)Sn(9)(C(12)H(24)O(6))C(12)H(24)O(6))]·5NH(3)}(n) represents the first ammoniate of a Zintl anion together with two different chelating substances, namely 18-crown-6 and [2.2.2]-cryptand. The involvement of these large mol-ecules in the crystal structure of [Rb(18-crown-6)][Rb([2.2.2]-cryptand)]Rb(2)Sn(9)·5NH(3) leads to the formation of a new structural motif, namely one-dimensionally extended double strands running parallel to [100] and built by Sn(9) (4-) cages and Rb(+) cations. The double strands are shielded by 18-crown-6 and [2.2.2]-cryptand. The cations are additionally coordin-ated by ammonia mol-ecules. One of the four independent Rb(+) cations is disordered over two sets of sites in a 0.74 (2):0.26 (2) ratio. PMID:21754329

  10. Quiet time magnetospheric field depression at 2.3-3.6 earth radii.

    NASA Technical Reports Server (NTRS)

    Sugiura, M.

    1973-01-01

    Flux gate magnetometer data from OGO 5 are presented that establish the existence of large field depressions under conditions of varying degree of disturbance at distances ranging from 2.3 to 3.6 earth radii at all local times. For this study, flux gate data obtained near perigee during the period of approximately one year from Jan. 21, 1969, to Feb. 23, 1970, were used.

  11. 40 CFR 721.9790 - Benzenesulfonic acid, 2,2′-(1,2-ethenediyl)bis[5-[[4-[bis(2-hydroxypropyl) amino]- 6-[(3...

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ...); Benzenesulfonic acid, 5- -6- -1,3,5-triazin-2-yl]amino]-2- -6- -1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl...); Benzenesulfonic acid, 5- -6- -1,3,5-triazin-2-yl]amino]-2- -6- -1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl...); Benzenesulfonic acid, 5- -6- -1,3,5-triazin-2-yl]amino]-2- -6-......

  12. 40 CFR 721.9790 - Benzenesulfonic acid, 2,2′-(1,2-ethenediyl)bis[5-[[4-[bis(2-hydroxypropyl) amino]- 6-[(3...

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ...); Benzenesulfonic acid, 5- -6- -1,3,5-triazin-2-yl]amino]-2- -6- -1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl...); Benzenesulfonic acid, 5- -6- -1,3,5-triazin-2-yl]amino]-2- -6- -1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl...); Benzenesulfonic acid, 5- -6- -1,3,5-triazin-2-yl]amino]-2- -6-......

  13. 40 CFR 721.9790 - Benzenesulfonic acid, 2,2′-(1,2-ethenediyl)bis[5-[[4-[bis(2-hydroxypropyl) amino]- 6-[(3...

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ...); Benzenesulfonic acid, 5- -6- -1,3,5-triazin-2-yl]amino]-2- -6- -1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl...); Benzenesulfonic acid, 5- -6- -1,3,5-triazin-2-yl]amino]-2- -6- -1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl...); Benzenesulfonic acid, 5- -6- -1,3,5-triazin-2-yl]amino]-2- -6-......

  14. 40 CFR 721.9790 - Benzenesulfonic acid, 2,2′-(1,2-ethenediyl)bis[5-[[4-[bis(2-hydroxypropyl) amino]- 6-[(3...

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ...); Benzenesulfonic acid, 5- -6- -1,3,5-triazin-2-yl]amino]-2- -6- -1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl...); Benzenesulfonic acid, 5- -6- -1,3,5-triazin-2-yl]amino]-2- -6- -1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl...); Benzenesulfonic acid, 5- -6- -1,3,5-triazin-2-yl]amino]-2- -6-......

  15. 40 CFR 721.9790 - Benzenesulfonic acid, 2,2′-(1,2-ethenediyl)bis[5-[[4-[bis(2-hydroxypropyl) amino]- 6-[(3...

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ...); Benzenesulfonic acid, 5- -6- -1,3,5-triazin-2-yl]amino]-2- -6- -1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl...); Benzenesulfonic acid, 5- -6- -1,3,5-triazin-2-yl]amino]-2- -6- -1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl...); Benzenesulfonic acid, 5- -6- -1,3,5-triazin-2-yl]amino]-2- -6-......

  16. Photoluminescence and thermoluminescence characteristics of Sr3 B2 O6 :Eu(2+) yellow phosphor.

    PubMed

    Ho Van, Tuyen; Nguyen Manh, Son; Vu Xuan, Quang; Bounyavong, Sengthong

    2016-08-01

    Sr3 B2 O6 :Eu(2+) yellow phosphor was prepared by the combustion method. The crystalline structure, photoluminescence and thermoluminescence properties of Sr3 B2 O6 :Eu(2+) were investigated extensively. The X-ray diffraction result indicates that the Sr3 B2 O6 :Eu(2+) phosphor exhibited a rhombohedral crystal structure. The emission spectra under a 435 nm excited wavelength showed an intense broad band peaking at 574 nm, which corresponds to the 4f(6) 5d(1) → 4f(7) transition of Eu(2+) ion. There were two different sites of Sr replaced by Eu in host lattice. The concentration quenching process between Eu(2+) ions is determined and the corresponding concentration quenching mechanism was verified as dipole-quadrupole interaction. The glow curve under 3 Gy β- ray irradiation had the glow peak at 160°C and the average activation energy was defined as about 0.98 eV. Copyright © 2015 John Wiley & Sons, Ltd.

  17. Photoluminescence and thermoluminescence characteristics of Sr3 B2 O6 :Eu(2+) yellow phosphor.

    PubMed

    Ho Van, Tuyen; Nguyen Manh, Son; Vu Xuan, Quang; Bounyavong, Sengthong

    2016-08-01

    Sr3 B2 O6 :Eu(2+) yellow phosphor was prepared by the combustion method. The crystalline structure, photoluminescence and thermoluminescence properties of Sr3 B2 O6 :Eu(2+) were investigated extensively. The X-ray diffraction result indicates that the Sr3 B2 O6 :Eu(2+) phosphor exhibited a rhombohedral crystal structure. The emission spectra under a 435 nm excited wavelength showed an intense broad band peaking at 574 nm, which corresponds to the 4f(6) 5d(1) → 4f(7) transition of Eu(2+) ion. There were two different sites of Sr replaced by Eu in host lattice. The concentration quenching process between Eu(2+) ions is determined and the corresponding concentration quenching mechanism was verified as dipole-quadrupole interaction. The glow curve under 3 Gy β- ray irradiation had the glow peak at 160°C and the average activation energy was defined as about 0.98 eV. Copyright © 2015 John Wiley & Sons, Ltd. PMID:26669720

  18. Host-sensitized luminescence properties in CaNb2O6:Ln(3+) (Ln(3+) = Eu(3+)/Tb(3+)/Dy(3+)/Sm(3+)) phosphors with abundant colors.

    PubMed

    Li, Kai; Liu, Xiaoming; Zhang, Yang; Li, Xuejiao; Lian, Hongzhou; Lin, Jun

    2015-01-01

    A series of Ln(3+) (Ln(3+) = Eu(3+)/Tb(3+)/Dy(3+)/Sm(3+)) ion doped CaNb2O6 (CNO) phosphors have been prepared via the conventional high-temperature solid-state reaction route. The X-ray diffraction (XRD) and structure refinement, diffuse reflection, photoluminescence (PL), and fluorescent decay curves were used to characterize the as-prepared samples. Under UV radiation, the CNO host present a broad emission band from about 355 to 605 nm centered around 460 nm originating from the NbO6 octahedral groups, which has spectral overlaps with the excitation of f-f transitions of Eu(3+)/Tb(3+)/Dy(3+)/Sm(3+) in CNO:Eu(3+)/Tb(3+)/Dy(3+)/Sm(3+) samples. They show both host emission and respective emission lines derived from the characteristic f-f transitions of activators, which present different emission colors owing to the energy transfer from the NbO6 group in the host to Eu(3+)/Tb(3+)/Dy(3+)/Sm(3+) with increasing activator concentrations. The decreases of decay lifetimes of host emissions in CNO:Eu(3+)/Tb(3+)/Dy(3+)/Sm(3+) demonstrate the energy transfer from the hosts to Eu(3+)/Tb(3+)/Dy(3+)/Sm(3+). The energy transfer mechanisms in CNO:Eu(3+)/Tb(3+)/Dy(3+) phosphors have been determined to be a resonant type via dipole-dipole mechanisms. For CNO:Sm(3+), the metal-metal charge transfer transition (MMCT) might contribute to the different variations of decay lifetimes and emission intensity from CNO:Eu(3+)/Tb(3+)/Dy(3+) samples. The best quantum efficiency is 71.2% for CNO:0.01/0.02Dy(3+). The PL properties of as-prepared materials indicate the promising application in UV-pumped white-emitting lighting diodes field.

  19. Probing the aromaticity of the [(HtAc)32-H)6], [(HtTh)32-H)6],+, and [(HtPa)32-H)6] clusters

    NASA Astrophysics Data System (ADS)

    Ramírez-Tagle, Rodrigo; Alvarado-Soto, Leonor; Arratia-Perez, Ramiro; Bast, Radovan; Alvarez-Thon, Luis

    2011-09-01

    In this study we report about the aromaticity of the prototypical [(HtAc)32-H)6], [(HtTh)32-H)6]+, and [(HtPa)32-H)6] clusters via two magnetic criteria: nucleus-independent chemical shifts (NICS) and the magnetically induced current density. All-electron density functional theory calculations were carried out using the two-component zeroth-order regular approach and the four-component Dirac-Coulomb Hamiltonian, including scalar and spin-orbit relativistic effects. Four-component current density maps and the integration of induced ring-current susceptibilities clearly show that the clusters [(HtAc)32-H)6] and [(HtTh)32-H)6]+ are non-aromatic whereas [(HtPa)32-H)6] is anti-aromatic. However, for the thorium cluster we find a discrepancy between the current density plots and the classification through the NICS index. Our results also demonstrate the increasing influence of f orbitals, on bonding and magnetic properties, with increasing atomic number in these clusters. We think that the enhanced electron mobility in [(HtPa)32-H)6] is due the significant 5f character of its valence shell. Also the participation of f orbitals in bonding is the reason why the protactinium cluster has the shortest bond lengths of the three clusters. This study provides another example showing that the magnetically induced current density approach can give more reliable results than the NICS index.

  20. Probing the aromaticity of the [(H(t)Ac)32-H)6], [(H(t)Th)32-H)6],(+), and [(H(t)Pa)32-H)6] clusters.

    PubMed

    Ramírez-Tagle, Rodrigo; Alvarado-Soto, Leonor; Arratia-Perez, Ramiro; Bast, Radovan; Alvarez-Thon, Luis

    2011-09-14

    In this study we report about the aromaticity of the prototypical [(H(t)Ac)(3)(μ(2)-H)(6)], [(H(t)Th)(3)(μ(2)-H)(6)](+), and [(H(t)Pa)(3)(μ(2)-H)(6)] clusters via two magnetic criteria: nucleus-independent chemical shifts (NICS) and the magnetically induced current density. All-electron density functional theory calculations were carried out using the two-component zeroth-order regular approach and the four-component Dirac-Coulomb Hamiltonian, including scalar and spin-orbit relativistic effects. Four-component current density maps and the integration of induced ring-current susceptibilities clearly show that the clusters [(H(t)Ac)(3)(μ(2)-H)(6)] and [(H(t)Th)(3)(μ(2)-H)(6)](+) are non-aromatic whereas [(H(t)Pa)(3)(μ(2)-H)(6)] is anti-aromatic. However, for the thorium cluster we find a discrepancy between the current density plots and the classification through the NICS index. Our results also demonstrate the increasing influence of f orbitals, on bonding and magnetic properties, with increasing atomic number in these clusters. We think that the enhanced electron mobility in [(H(t)Pa)(3)(μ(2)-H)(6)] is due the significant 5f character of its valence shell. Also the participation of f orbitals in bonding is the reason why the protactinium cluster has the shortest bond lengths of the three clusters. This study provides another example showing that the magnetically induced current density approach can give more reliable results than the NICS index.

  1. Probing the aromaticity of the [(H(t)Ac)32-H)6], [(H(t)Th)32-H)6],(+), and [(H(t)Pa)32-H)6] clusters.

    PubMed

    Ramírez-Tagle, Rodrigo; Alvarado-Soto, Leonor; Arratia-Perez, Ramiro; Bast, Radovan; Alvarez-Thon, Luis

    2011-09-14

    In this study we report about the aromaticity of the prototypical [(H(t)Ac)(3)(μ(2)-H)(6)], [(H(t)Th)(3)(μ(2)-H)(6)](+), and [(H(t)Pa)(3)(μ(2)-H)(6)] clusters via two magnetic criteria: nucleus-independent chemical shifts (NICS) and the magnetically induced current density. All-electron density functional theory calculations were carried out using the two-component zeroth-order regular approach and the four-component Dirac-Coulomb Hamiltonian, including scalar and spin-orbit relativistic effects. Four-component current density maps and the integration of induced ring-current susceptibilities clearly show that the clusters [(H(t)Ac)(3)(μ(2)-H)(6)] and [(H(t)Th)(3)(μ(2)-H)(6)](+) are non-aromatic whereas [(H(t)Pa)(3)(μ(2)-H)(6)] is anti-aromatic. However, for the thorium cluster we find a discrepancy between the current density plots and the classification through the NICS index. Our results also demonstrate the increasing influence of f orbitals, on bonding and magnetic properties, with increasing atomic number in these clusters. We think that the enhanced electron mobility in [(H(t)Pa)(3)(μ(2)-H)(6)] is due the significant 5f character of its valence shell. Also the participation of f orbitals in bonding is the reason why the protactinium cluster has the shortest bond lengths of the three clusters. This study provides another example showing that the magnetically induced current density approach can give more reliable results than the NICS index. PMID:21932909

  2. Prevalence of CYP2D6*2, CYP2D6*4, CYP2D6*10, and CYP3A5*3 in Thai breast cancer patients undergoing tamoxifen treatment

    PubMed Central

    Charoenchokthavee, Wanaporn; Panomvana, Duangchit; Sriuranpong, Virote; Areepium, Nutthada

    2016-01-01

    Background Tamoxifen (TAM) is used in breast cancer treatment, but interindividual variabilities in TAM-metabolizing enzymes exist and have been linked to single nucleotide polymorphisms in the respective encoding genes. The different alleles and genotypes of these genes have been presented for Caucasians and Asians. This study aimed to explore the prevalence of the incomplete functional alleles and genotypes of the CYP2D6 and CYP3A5 genes in Thai breast cancer patients undergoing TAM treatment. Patients and methods In total, 134 Thai breast cancer patients were randomly invited to join the Thai Tamoxifen Project. Their blood samples were collected and extracted for individual DNA. The alleles and genotypes were determined by real-time polymerase chain reaction with TaqMan® Drug Metabolism Genotyping Assays. Results The patients were aged from 27.0 years to 82.0 years with a body mass index range from 15.4 to 40.0, with the majority (103/134) in the early stage (stages 0–II) of breast cancer. The median duration of TAM administration was 17.2 months (interquartile range 16.1 months). Most (53%) of the patients were premenopausal with an estrogen receptor (ER) and progesterone receptor (PR) status of ER+/PR+ (71.7%), ER+/PR− (26.9%), ER−/PR+ (0.7%), and ER−/PR− (0.7%). The allele frequencies of CYP2D6*1, CYP2D6*2, CYP2D6*4, CYP2D6*10, CYP3A5*1, and CYP3A5*3 were 72.9%, 3.2%, 1.1%, 22.8%, 37.3%, and 62.7%, respectively, while the genotype frequencies of CYP2D6*1/*1, CYP2D6*1/*2, CYP2D6*2/*2, CYP2D6*4/*4, CYP2D6*1/*10, CYP2D6*2/*10, CYP2D6*4/*10, CYP2D6*10/*10, CYP3A5*1/*1, CYP3A5*1/*3, and CYP3A5*3/*3 were 9.7%, 2.2%, 3.7%, 1.5%, 15.7%, 9.7%, 3.7%, 53.7%, 13.4%, 47.8%, and 38.8%, respectively. Conclusion The majority (97.8%) of Thai breast cancer patients undergoing TAM treatment carry at least one incomplete functional allele, including 20.9% of the patients who carry only incomplete functional alleles for both the CYP2D6 and CYP3A5 genes. This research

  3. Structural studies of CsKBi mixed chlorides relation to the crystal structures of A2BMX6, A3MX6, and A2MX6

    NASA Astrophysics Data System (ADS)

    Benachenhou, Farida; Mairesse, Gaëtan; Nowogrocki, Guy; Thomas, Daniel

    1986-11-01

    The room-temperature crystal structures of Cs 3BiCl 6(I) and CsK 2BiCl 6(II) have been determined from X-ray single-crystal data. These compounds are both monoclinic, space group {C2}/{c}, with eight formula units per cell and cell parameters a = 27.017(17), b = 8.252(8), c = 13.121(10) Å, β = 99.70(11)° (I), a = 25.653(13), b = 7.799(5), c = 12.874(9) Å, β = 99.24(8)° (II). The crystal structures have been refined to final R values of 0.069(I) and 0.044(II) from 1706(I) and 2008(II) independent reflections and 93 variable parameters. The BiCl 6 octahedra are slightly distorted (average dBiCl = 2.699 Å) and the alkaline cations are coordinated with eleven or eight chlorine atoms. These structures are better described using the notion of "layers of close-packed octahedra" and can therefore be easily compared with the A2BMX6 (elpasolite type), A3MX6 (cryolite type), and A2MX6 (K 2PtCl 6 type) crystal structures. In these compounds, the "layers" of isolated octahedral MX6 entities ( X = F, Cl, Br, O) define "tetrahedral" and "octahedral" holes, entirely or partially occupied by the A and/or B cations.

  4. Bromine-rich Zinc Bromides: Zn6Br12(18-crown-6)2×(Br2)5, Zn4Br8(18-crown-6)2×(Br2)3, and Zn6Br12(18-crown-6)2×(Br2)2.

    PubMed

    Hausmann, David; Feldmann, Claus

    2016-06-20

    The bromine-rich zinc bromides Zn6Br12(18-crown-6)2×(Br2)5 (1), Zn4Br8(18-crown-6)2×(Br2)3 (2), and Zn6Br12(18-crown-6)2×(Br2)2 (3) are prepared by reaction of ZnBr2, 18-crown-6, and elemental bromine in the ionic liquid [MeBu3N][N(Tf)2] (N(Tf)2 = bis(trifluoromethylsulfonyl)amide). Zn6Br12(18-crown-6)2×(Br2)5 (1) is formed instantaneously by the reaction. Even at room temperature, compound 1 releases bromine, which was confirmed by thermogravimetry (TG) and mass spectrometry (MS). The release of Br2 can also be directly followed by the color and density of the title compounds. With controlled conditions (2 weeks, 25 °C, absence of excess Br2) Zn6Br12(18-crown-6)2×(Br2)5 (1) slowly releases bromine with conconcurrent generation of Zn4Br8(18-crown-6)2×(Br2)3 (2) (in ionic liquid) and Zn6Br12(18-crown-6)2×(Br2)2 (3) (in inert oil). All bromine-rich zinc bromides contain voluminous uncharged (e.g., Zn3Br6(18-crown-6), Zn2Br4(18-crown-6)) or ionic (e.g., [Zn2Br3(18-crown-6)](+), [(Zn2Br6)×(Br2)2](2-)) building units with dibromine molecules between the Zn oligomers and partially interconnecting the Zn-containing building units. Due to the structural similarity, the bromine release is possible via crystal-to-crystal transformation with retention of the crystal shape. PMID:27281122

  5. Bromine-rich Zinc Bromides: Zn6Br12(18-crown-6)2×(Br2)5, Zn4Br8(18-crown-6)2×(Br2)3, and Zn6Br12(18-crown-6)2×(Br2)2.

    PubMed

    Hausmann, David; Feldmann, Claus

    2016-06-20

    The bromine-rich zinc bromides Zn6Br12(18-crown-6)2×(Br2)5 (1), Zn4Br8(18-crown-6)2×(Br2)3 (2), and Zn6Br12(18-crown-6)2×(Br2)2 (3) are prepared by reaction of ZnBr2, 18-crown-6, and elemental bromine in the ionic liquid [MeBu3N][N(Tf)2] (N(Tf)2 = bis(trifluoromethylsulfonyl)amide). Zn6Br12(18-crown-6)2×(Br2)5 (1) is formed instantaneously by the reaction. Even at room temperature, compound 1 releases bromine, which was confirmed by thermogravimetry (TG) and mass spectrometry (MS). The release of Br2 can also be directly followed by the color and density of the title compounds. With controlled conditions (2 weeks, 25 °C, absence of excess Br2) Zn6Br12(18-crown-6)2×(Br2)5 (1) slowly releases bromine with conconcurrent generation of Zn4Br8(18-crown-6)2×(Br2)3 (2) (in ionic liquid) and Zn6Br12(18-crown-6)2×(Br2)2 (3) (in inert oil). All bromine-rich zinc bromides contain voluminous uncharged (e.g., Zn3Br6(18-crown-6), Zn2Br4(18-crown-6)) or ionic (e.g., [Zn2Br3(18-crown-6)](+), [(Zn2Br6)×(Br2)2](2-)) building units with dibromine molecules between the Zn oligomers and partially interconnecting the Zn-containing building units. Due to the structural similarity, the bromine release is possible via crystal-to-crystal transformation with retention of the crystal shape.

  6. 1,5-Dichloro-3(2,7),7(2,7)-dinaphthal-ena-2,4,6,8-tetra-oxa-1(2,6),5(2,6)-di(1,3,5-triazina)octa-phane.

    PubMed

    Sang, Qiu-Guang; Yang, Jing-Kui

    2011-09-01

    In the macrocyclic title compound, C(26)H(12)Cl(2)N(6)O(4), an O-atom-bridged calix[2]naphthalene-[2]triazine synthesized using a one-pot approach from naphthalene-2,7-diol and cyanuric chloride, the two isolated naphthalene planes and the two triazine-2,6-di-oxy planes adopt a 1,3-alternate configuration, with a dihedral angle of 84.10 (8)° between the naphthalene rings and a dihedral angle of 39.02 (14)° between the triazine rings. In the crystal, weak inter-molecular π-π stacking inter-actions are found between face-to-face naphthalene rings [centroid-centroid distance = 3.662 (7) Å].

  7. Synthesis of new 2-substituted 6-bromo-3-methylthiazolo[3,2-alpha]-benzimidazole derivatives and their biological activities.

    PubMed

    Abdel-Aziz, Hatem A; Hamdy, Nehal A; Gamal-Eldeen, Amira M; Fakhr, Issa M I

    2011-01-01

    1-(6-Bromo-3-methyl-1,3-thiazolo[3,2-alpha]benzimidazol-2-yl)ethanone (2) was prepared by bromination at ambient temperature of 1-(3-methylthiazolo[3,2-alpha]benzimidazol-2-yl)ethanone (1). The structure of 2 was determined by single-crystal X-ray diffraction. The precursor 5 was synthesized by heating a mixture of acetyl 2 and bromine. Various 2-substituted 6-bromo-3-methylthiazolo[3,2-alpha]benzimidazoles containing 1,3-thiazole, 1,4-benzothiazine, quinoxaline or imidazo[1,2-alpha]pyridine moieties were prepared starting from bromoacetyl 5. Taken together from the biological investigations, 2, 5, and 7a were potent immunosuppressors against both macrophages and T-lymphocytes, and 7b, 11b, and 14 were potent immunostimulators towards both types of immune cells. The results also revealed that, among others, 2 and 14 were the most significant inhibitors of LPS-stimulated NO generation, and that 5, 7a, and 7b had a weak radical scavenging activity against DPPH radicals. Moreover, 2, 5, and 7a had a concomitant strong cytotoxicity against colon carcinoma, hepatocellular carcinoma, and lymphoblastic leukemia cells. Collectively, compounds 2, 5, and 7a are multipotent compounds with promising biological activities.

  8. Synthesis, energy transfer and tunable emission properties of SrSb2O6:Eu(3+), Bi(3+) phosphor.

    PubMed

    Cao, Renping; Fu, Ting; Peng, Dedong; Cao, Chunyan; Ruan, Wen; Yu, Xiaoguang

    2016-12-01

    Host SrSb2O6, SrSb2O6:Bi(3+), SrSb2O6:Eu(3+), and SrSb2O6:Eu(3+), Bi(3+) phosphors are synthesized by solid state reaction method in air. Host SrSb2O6 with excitation 254nm shows weak green-yellow emission in the range of 320-780nm due to Sb(5+)→O(2-) transition. SrSb2O6:Bi(3+) phosphor with excitation 365nm emits green light within the range 400-650nm owing to the (3)P1→(1)S0 transition of Bi(3+) ion. SrSb2O6:Eu(3+) phosphor with excitation 254nm exhibits a systematically varied hue from green to orange-red light by increasing Eu(3+) concentration from 0 to 7mol%, and that with excitation 394nm only shows orange-red light. The optimal Eu(3+) concentration is ~4mol% in SrSb2O6:Eu(3+) phosphor. SrSb2O6:Eu(3+), Bi(3+) phosphor with excitation 254 and 394nm emits orange-red light. Emission intensity of SrSb2O6:Eu(3+) phosphor may be enhanced >2 times by co-doping Bi(3+) ion because of the fluxing agent and energy transfer roles of Bi(3+) ion in SrSb2O6:Eu(3+), Bi(3+) phosphor. The luminous mechanism of SrSb2O6:Eu(3+), Bi(3+) phosphor is analyzed and explained by the simplified energy level diagrams of Sb2O6(2-) group, Bi(3+) and Eu(3+) ions, and energy transfer processes between them. PMID:27380301

  9. Formation of [Ni(III)(κ(1)-S2CH)(P(o-C6H3-3-SiMe3-2-S)3)]- via CS2 insertion into nickel(III) hydride containing [Ni(III)(H)(P(o-C6H3-3-SiMe3-2-S)3)]-.

    PubMed

    Lai, Kuan-Ting; Ho, Wei-Chieh; Chiou, Tzung-Wen; Liaw, Wen-Feng

    2013-04-15

    Insertion of CS2 into the thermally unstable nickel(III) hydride [PPN][Ni(H)(P(o-C6H3-3-SiMe3-2-S)3)] (1), freshly prepared from the reaction of [PPN][Ni(OC6H5)P(C6H3-3-SiMe3-2-S)3] and 4,4,5,5-tetramethyl-1,3,2-dioxaborolane (HBpin; pin = OCMe2CMe2O) in tetrahydrofuran at -80 °C via a metathesis reaction, readily affords [PPN][Ni(III)(κ(1)-S2CH)(P(o-C6H3-3-SiMe3-2-S)3)] (2) featuring a κ(1)-S2CH moiety. PMID:23541028

  10. Antifungal activity of 4'-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-3'-butene-2'-ketoxime N-O-alkyl ethers.

    PubMed

    Banerjee, Tirthankar; Dureja, Prem

    2010-01-27

    A number of 4'-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3'-butene-2'-ketoxime N-O-alkyl ethers were prepared, separated into their E and Z isomers, and characterized on the basis of (1)H NMR and mass spectroscopy. These compounds were tested in vitro for antifungal activity against four important phytopathogenic fungi, namely, Sclerotium rolfsii , Rhizoctonia bataticola , Macrophomina phaseolina , and Sclerotinia sclerotiorum . E isomers of 4'-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3'-butene-2'-ketoxime N-O-propyl ether (ED(50) = 32.36 microg mL(-1)) and 4'-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3'-butene-2'-ketoxime N-O-(1''-methyl) ethyl ether (ED(50) = 35.50 microg mL(-1)) showed maximum antifungal activity against R. bataticola and S. rolfsii, respectively, whereas 4'-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3'-butene-2'(Z)-ketoxime N-O-pentyl ether was found to be active against M. phaseolina (ED(50) = 31.08 microg mL(-1)) and S. sclerotiorum (ED(50) 21.39 microg mL(-1)), respectively. The Z isomer of 4'-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3'-butene-2'-ketoxime N-O-pentyl ether, which was found to be most effective, was tested against S. sclerotiorum in a greenhouse at 1 and 5% concentrations. The 5% aqueous emulsion of 4'-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3'-butene-2'(Z)-ketoxime N-O-pentyl ether suppressed disease development in pea by 90-95% as compared with the untreated infested soil in the greenhouse after 21 days of treatment. PMID:20038099

  11. 3-Acetyl-2-fluoro-6H-benzo[c]chromen-6-one

    PubMed Central

    Ishikawa, Yoshinobu; Suzuki, Takafumi; Yoshida, Nanako

    2014-01-01

    The title compound, C15H9FO3, was obtained in a one-pot synthesis by Suzuki–Miyaura cross-coupling and nucleophilic substitution reaction of 4′-chloro-2′,5′-di­fluoro­aceto­phenone with o-(meth­oxy­carbon­yl)phenyl­boronic acid. The asymmetric unit contains two crystallographically independent mol­ecules related by a non-crystallographic inversion centre. There are face-to-face stacking inter­actions between the aromatic rings of the benzoate and aceto­phenone units of the symmetry-independent mol­ecules [centroid–centroid distances = 3.870 (3) and 3.986 (3) Å]. In the crystal, mol­ecules are further assembled via stacking inter­actions along the a-axis direction. One of the mol­ecules inter­acts with its inversion equivalent [centroid–centroid distance between the aromatic rings of the benzoate and aceto­phenone units = 3.932 (3) Å], and the other inter­acts with its twofold axis equivalent [centroid–centroid distance between the aromatic rings of aceto­phenone units = 3.634 (3) Å]. PMID:24826168

  12. 5-(3,4-Dimethyl-benzyl-idene)-2,2-dimethyl-1,3-dioxane-4,6-dione.

    PubMed

    Zeng, Wu-Lan

    2011-06-01

    The title compound, C(15)H(16)O(4), was prepared by the reaction of 2,2-dimethyl-1,3-dioxane-4,6-dione and 3,4-dimethyl-benzaldehyde in ethanol. The 1,3-dioxane ring exhibits an envelope conformation. In the crystal, mol-ecules are linked by weak inter-molecular C-H⋯O hydrogen bonds, forming chains parallel to the b axis. PMID:21754745

  13. Fragrance material review on 2-(3,7-dimethyl-2,6-octadienyl)cyclopentanone.

    PubMed

    Scognamiglio, J; Jones, L; Letizia, C S; Api, A M

    2012-10-01

    A toxicologic and dermatologic review of 2-(3,7-dimethyl-2,6-octadienyl)cyclopentanone when used as a fragrance ingredient is presented. 2-(3,7-Dimethyl-2,6-octadienyl)cyclopentanone is a member of the fragrance structural group Ketones Cyclopentanones and Cyclopentenones. The common characteristic structural element of the group members is a cyclopentanone or cyclopentenone ring with a straight or branched chain alkane or alkene substituent. This review contains a detailed summary of all available toxicology and dermatology papers that are related to this individual fragrance ingredient and is not intended as a stand-alone document. Available data for 2-(3,7-dimethyl-2,6-octadienyl)cyclopentanone were evaluated then summarized and includes physical properties, acute toxicity, skin irritation, and skin sensitization data. A safety assessment of the entire Ketones Cyclopentanones and Cyclopentenones will be published simultaneously with this document; please refer to Belsito et al. (2012) for an overall assessment of the safe use of this material and all Ketones Cyclopentanones and Cyclopentenones in fragrances.

  14. X-ray crystal structures of alpha-KrF(2),[KrF][MF(6)](M=As,Sb,Bi),[Kr(2)F(3)][SbF(6).KrF(2), [Ke(2)F(3)2[SbF(6)]2.KrF(2), and [Kr(2)F(3)][AsF(6)].[KrF][AsF(6)]; synthesis and characterization of [Kr(2)F(3)][PF(6).nKrF(2); and theoretical studies of KrF(2), KrF+, Kr(2)F(3)+, and the [KrF][MF(6)](M=P,As,Sb,Bi) ion pairs.

    PubMed

    Lehmann, J F; Dixon, D A; Schrobilgen, G J

    2001-06-18

    The crystal structures of alpha-KrF(2) and salts containing the KrF(+) and Kr(2)F(3)(+) cations have been investigated for the first time using low-temperature single-crystal X-ray diffraction. The low-temperature alpha-phase of KrF(2) crystallizes in the tetragonal space group I4/mmm with a = 4.1790(6) A, c = 6.489(1) A, Z = 2, V = 113.32(3) A(3), R(1) = 0.0231, and wR(2) = 0.0534 at -125 degrees C. The [KrF][MF(6)] (M = As, Sb, Bi) salts are isomorphous and isostructural and crystallize in the monoclinic space group P2(1)/c with Z = 4. The unit cell parameters are as follows: beta-[KrF][AsF(6)], a = 5.1753(2) A, b = 10.2019(7) A, c = 10.5763(8) A, beta = 95.298(2) degrees, V = 556.02(6) A(3), R(1) = 0.0265, and wR(2) = 0.0652 at -120 degrees C; [KrF][SbF(6)], a = 5.2922(6) A, b = 10.444(1) A, c = 10.796(1) A, beta = 94.693(4) degrees, V = 594.73(1) A(3), R(1) = 0.0266, wR(2) = 0.0526 at -113 degrees C; [KrF][BiF(6)], a = 5.336(1) A, b = 10.513(2) A, c = 11.046(2) A, beta = 94.79(3) degrees, V = 617.6(2) A(3), R(1) = 0.0344, and wR(2) = 0.0912 at -130 degrees C. The Kr(2)F(3)(+) cation was investigated in [Kr(2)F(3)][SbF(6)].KrF(2), [Kr(2)F(3)](2)[SbF(6)](2).KrF(2), and [Kr(2)F(3)][AsF(6)].[KrF][AsF(6)]. [Kr(2)F(3)](2)[SbF(6)](2).KrF(2) crystallizes in the monoclinic P2(1)/c space group with Z = 4 and a = 8.042(2) A, b = 30.815(6) A, c = 8.137(2) A, beta = 111.945(2) degrees, V = 1870.1(7) A(3), R(1) = 0.0376, and wR(2) = 0.0742 at -125 degrees C. [Kr(2)F(3)][SbF(6)].KrF(2) crystallizes in the triclinic P1 space group with Z = 2 and a = 8.032(3) A, b = 8.559(4) A, c = 8.948(4) A, alpha = 69.659(9) degrees, beta = 63.75(1) degrees, gamma = 82.60(1) degrees, V = 517.1(4) A(3), R(1) = 0.0402, and wR(2) = 0.1039 at -113 degrees C. [Kr(2)F(3)][AsF(6)].[KrF][AsF(6)] crystallizes in the monoclinic space group P2(1)/c with Z = 4 and a = 6.247(1) A, b = 24.705(4) A, c = 8.8616(6) A, beta = 90.304(6) degrees, V = 1367.6(3) A(3), R(1) = 0.0471 and wR(2) = 0.0958 at -120

  15. Gas sensing behaviour of Cr2O3 and W6+: Cr2O3 nanoparticles towards acetone

    NASA Astrophysics Data System (ADS)

    Kohli, Nipin; Hastir, Anita; Singh, Ravi Chand

    2016-05-01

    This paper reports the acetone gas sensing properties of Cr2O3 and 2% W6+ doped Cr2O3 nanoparticles. The simple cost-effective hydrolysis assisted co-precipitation method was adopted. Synthesized samples were characterized by X-ray diffraction (XRD) and field emission scanning electron microscopy (FESEM) techniques. XRD revealed that synthesized nanoparticles have corundum structure. The lattice parameters have been calculated by Rietveld refinement; and strain and crystallite size have been calculated by using the Williamson-Hall plots. For acetone gas sensing properties, the nanoparticles were applied as thick film onto alumina substrate and tested at different operating temperatures. The results showed that the optimum operating temperature of both the gas sensors is 250°C. At optimum operating temperature, the response of Cr2O3 and 2% W6+ doped Cr2O3 gas sensor towards 100 ppm acetone was found to be 25.5 and 35.6 respectively. The investigations revealed that the addition of W6+ as a dopant enhanced the sensing response of Cr2O3 nanoparticles appreciably.

  16. 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...

  17. 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...-, 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...

  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, 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...

  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, 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...

  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, 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...

  1. A pulsed source for Xe(6s[3/2]1) and Xe(6s'[1/2]1) resonance state atoms using two-photon driven amplified spontaneous emission from the Xe(6p) and Xe(6p') states

    NASA Astrophysics Data System (ADS)

    Alekseev, V. A.; Setser, D. W.

    1996-09-01

    A new, simple method for the generation of Xe(6s[3/2]1) and Xe(6s'[1/2]1) atoms is described. The method involves resonant two-photon excitation of Xe(6p[1/2]0 and 6p'[3/2]2) states followed by amplified spontaneous emission (ASE) to the Xe(6s[3/2]1 and 6s'[1/2]1) states. The vacuum ultraviolet transitions, Xe(6s[3/2]1→5p6(1S0)) at 147 nm and Xe(6s'[1/2]1→5p6(1S0)) at 129.6 nm, were used to monitor the time dependence of the resonance state atom concentrations. The quenching rate constants of these resonance atoms with ten molecules were measured at 300 K. The quenching cross-sections of the Xe(6s and 6s') resonance atoms are compared to the cross-sections of the metastable Xe(6s[3/2]2) atoms and Xe(6p[3/2]2) atoms. The correlation between quenching cross-sections and photoabsorption cross-section of the molecules predicted by the resonance dipole-dipole energy transfer model is discussed. The applicability of the two-photon driven ASE method for the generation of other resonance state atoms is considered.

  2. Li 2TiO 3 pebbles reprocessing, recovery of 6Li as Li 2CO 3

    NASA Astrophysics Data System (ADS)

    Alvani, C.; Casadio, S.; Contini, V.; Di Bartolomeo, A.; Lulewicz, J. D.; Roux, N.

    2002-12-01

    A process for obtaining Li 2CO 3 from Li 2TiO 3 powder by wet chemistry was developed. This is considered useful in view of the recovery of the 6Li isotope from lithium titanate breeder burned to its end of life in a fusion reactor. The process was optimized with respect to the chemical attack of titanate and the precipitation of carbonate from aqueous solutions to get a powder with chemical and morphological characteristics suitable for its reexploitation in the fabrication of Li 2TiO 3 pebbles. Reprocessing was also planned to adjust the 6Li concentration to the desired value and to obtain a homogeneous distribution in the powder batch. Further development concerning reprocessing of sintered Li 2TiO 3 pebbles is in progress exploiting the results obtained with lithium titanate powders.

  3. Field-assisted Densification of Superhard B6O Materials with Y2O3/Al2O3 Addition

    NASA Astrophysics Data System (ADS)

    Herrmann, M.; Raethel, J.; Sempf, K.; Thiele, M.; Bales, A.; Sigalas, I.

    B6O is a possible candidate of superhard materials with a hardness of 45 GPa measured on single crystals. Up to now, densification of these materials was only possible at high pressure. However, recently it was found that different oxides can be utilized as effective sintering additives. In this work the effect of addition of Y2O3/Al2O3 on the densification behaviour as a function of applied pressure, its microstructure evolution, and resulting mechanical properties were investigated. A strong dependence of the densification with increasing pressure was found. The material revealed characteristic triple junctions filled with amorphous residue composed of B2O3, Al2O3 and Y2O3, while no amorphous grain-boundary films were observed along internal interfaces. Mechanical testing revealed on average hardness of 33 GPa, a fracture toughness of 4 MPam1/2, and a strength value of 500 MPa.

  4. 21 CFR 73.3123 - 6-Ethoxy-2-(6-ethoxy-3-oxobenzo[b]thien-2(3H)-ylidene) benzo[b]thiophen-3 (2H)-one.

    Code of Federal Regulations, 2013 CFR

    2013-04-01

    ..., DEPARTMENT OF HEALTH AND HUMAN SERVICES GENERAL LISTING OF COLOR ADDITIVES EXEMPT FROM CERTIFICATION Medical Devices § 73.3123 6-Ethoxy-2-(6-ethoxy-3-oxobenzo thien-2(3H)-ylidene) benzo thiophen-3 (2H)-one....

  5. 21 CFR 73.3123 - 6-Ethoxy-2-(6-ethoxy-3-oxobenzo[b]thien-2(3H)-ylidene) benzo[b]thiophen-3 (2H)-one.

    Code of Federal Regulations, 2012 CFR

    2012-04-01

    ..., DEPARTMENT OF HEALTH AND HUMAN SERVICES GENERAL LISTING OF COLOR ADDITIVES EXEMPT FROM CERTIFICATION Medical Devices § 73.3123 6-Ethoxy-2-(6-ethoxy-3-oxobenzo thien-2(3H)-ylidene) benzo thiophen-3 (2H)-one....

  6. 21 CFR 73.3123 - 6-Ethoxy-2-(6-ethoxy-3-oxobenzo[b]thien-2(3H)-ylidene) benzo[b]thiophen-3 (2H)-one.

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ... 21 Food and Drugs 1 2010-04-01 2010-04-01 false 6-Ethoxy-2-(6-ethoxy-3-oxobenzo thien-2(3H)-ylidene) benzo thiophen-3 (2H)-one. 73.3123 Section 73.3123 Food and Drugs FOOD AND DRUG ADMINISTRATION, DEPARTMENT OF HEALTH AND HUMAN SERVICES GENERAL LISTING OF COLOR ADDITIVES EXEMPT FROM CERTIFICATION...

  7. Oxidation of Ruthenium and Iridium Metal by XeF2 and Crystal Structure Determination of [Xe2F3][RuF6]·XeF2 and [Xe2F3][MF6] (M = Ru, Ir).

    PubMed

    Tramšek, Melita; Goreshnik, Evgeny; Tavčar, Gašper

    2016-01-01

    Salts containing [Xe2F3]+ cations and [MF6]- anions (M = Ru, Ir) were synthesized by the oxidation of metal with excess of XeF2 in anhydrous hydrogen fluoride (aHF) as a solvent. Single crystals of [Xe2F3][RuF6]·XeF2, [Xe2F3][RuF6] and [Xe2F3][IrF6] were grown by slow evaporation of the solvent. [Xe2F3][RuF6]·XeF2 crystallizes in a triclinic P-1 space group (a = 8.3362(1) Å, b = 8.8197(2) Å, c = 9.3026(4) Å; α = 68.27(1)°, β = 63.45(1)°, γ = 82.02°, V = 568.09(9) Å3 (Z = 2)). Discrete [Xe2F3]+, XeF2 and [RuF6]- units are found in the asymmetric unit. [Xe2F3][RuF6] and [Xe2F3][IrF6] compounds are isostructural and crystallize in a monoclinic Cc space group (a = 14.481(3) Å (Ru); 14.544(3) Å (Ir); b = 8.0837(8) Å (Ru), 8.0808(7) Å (Ir), c = 10.952(2) Å (Ru), 11.014(2) Å (Ir); β = 136.825(6)° (Ru), 139.954(7)°, V = 877.2(3) Å3 (Ru), 883.6(3) Å3 (Ir); Z = 4). The asymmetric unit in the [Xe2F3][MF6] (M = Ru, Ir) consists of one [Xe2F3]+ and one [MF6]- unit. PMID:27333561

  8. Catalytic C6 functionalization of 2,3-disubstituted indoles by scandium triflate.

    PubMed

    Liu, Hua; Zheng, Chao; You, Shu-Li

    2014-02-01

    We report herein an unprecedented direct catalytic C6 functionalization reaction of 2,3-disubstituted indoles with various N-Ts aziridines catalyzed by Sc(OTf)3 under mild conditions. Mechanistic studies revealed that a kinetically favored but reversible formal [3 + 2] annulation occurs initially. The direct C6 functionalization, although having a relatively higher energetic barrier, delivers the thermodynamically favorable products.

  9. Hepatic Metabolism Affects the Atropselective Disposition of 2,2′,3,3′,6,6′-Hexachlorobiphenyl (PCB 136) in Mice

    PubMed Central

    2015-01-01

    To understand the role of hepatic vs extrahepatic metabolism in the disposition of chiral PCBs, we studied the disposition of 2,2′,3,3′,6,6′-hexachlorobiphenyl (PCB 136) and its hydroxylated metabolites (HO-PCBs) in mice with defective hepatic metabolism due to the liver-specific deletion of cytochrome P450 oxidoreductase (KO mice). Female KO and congenic wild type (WT) mice were treated with racemic PCB 136, and levels and chiral signatures of PCB 136 and HO-PCBs were determined in tissues and excreta 3 days after PCB administration. PCB 136 tissue levels were higher in KO compared to WT mice. Feces was a major route of PCB metabolite excretion, with 2,2′,3,3′,6,6′-hexachlorobiphenyl-5-ol being the major metabolite recovered from feces. (+)-PCB 136, the second eluting PCB 136 atropisomers, was enriched in all tissues and excreta. The second eluting atropisomers of the HO-PCBs metabolites were enriched in blood and liver; 2,2′,3,3′,6,6′-hexachlorobiphenyl-5-ol in blood was an exception and displayed an enrichment of the first eluting atropisomers. Fecal HO-PCB levels and chiral signatures changed with time and differed between KO and WT mice, with larger HO-PCB enantiomeric fractions in WT compared to KO mice. Our results demonstrate that hepatic and, possibly, extrahepatic cytochrome P450 (P450) enzymes play a role in the disposition of PCBs. PMID:25420130

  10. Reactions of a cyclodimethylsiloxane (Me2SiO)6 with silver salts of weakly coordinating anions; crystal structures of [Ag(Me2SiO)6][Al] ([Al] = [FAl{OC(CF3)3}3], [Al{OC(CF3)3}4]) and their comparison with [Ag(18-crown-6)]2[SbF6]2.

    PubMed

    Cameron, T Stanley; Decken, Andreas; Krossing, Ingo; Passmore, Jack; Rautiainen, J Mikko; Wang, Xinping; Zeng, Xiaoqing

    2013-03-18

    Two silver-cyclodimethylsiloxane cation salts [AgD6][Al] ([Al] = [Al(ORF)4](1) or [FAl(OR(F))3](2), R(F) = C(CF3)3, D = Me2SiO) were prepared by the reactions of Ag[Al] with D6 in SO2(l). For a comparison the [Ag(18-crown-6)]2[SbF6]2(3) salt was prepared by the reaction of Ag[SbF6] and 18-crown-6 in SO2(l). The compounds were characterized by IR, multinuclear NMR, and single crystal X-ray crystallography. The structures of 1 and 2 show that D6 acts as a pseudo crown ether toward Ag(+). The stabilities and bonding of [MDn](+) and [M(18-crown-6)](+) (M = Ag, Li, n = 4-8) complexes were studied with theoretical calculations. The calculations predicted that D6 adopts a puckered C(i) symmetric structure in the gas phase in contrast to previous reports. 18-Crown-6 was calculated to bind more strongly to Li(+) and Ag(+) than D6. (29)Si[(1)H] NMR results in solution, and calculations in the gas phase established that a hard Lewis acid Li(+) binds more strongly to D6 than Ag(+). A comparison of the [MD(n)](+) complex stabilities showed D7 to form the most stable metal complexes in the gas phase and the solid state and explained why [AgD7][SbF6] was isolated in a previous reaction where ring transformations resulted in an equilibrium of [AgD(n)](+) complexes. In contrast, the isolations of 1 and 2 were possible because the corresponding equilibrium of [AgD(n)](+) complexes was not observed with [Al](-) anions. The formation of the dinuclear complex salt 3 instead of the corresponding mononuclear complex salt was shown to be driven by the gain in lattice enthalpy in the solid state. The bonding to Li(+) in D6 and 18-crown-6 metal complexes was described by a quantum theory of atoms in molecules (QTAIM) analysis to be mostly electrostatic while the bonding to Ag(+) also had a significant charge transfer component. The charge transfer from both D6 and 18-crown-6 to Ag(+) and Li(+) metal ions was depicted by the QTAIM analysis to be of similar strength, and the difference in the

  11. Preparation of 1,3,5-triamino-2,4,6-trinitrobenzene from 3,5-dichloroanisole

    SciTech Connect

    Ott, Donald G.; Benziger, Theodore M.

    1991-01-01

    Preparation of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) from 3,5-dichloroanisole. Nitration of 3,5-dichloroanisole under relatively mild conditions gave 3,5-dichloro-2,4,6-trinitroanisole in high yield and purity. Ammonolysis of this latter compound gave the desired TATB. Another route to TATB was through the treatment of the 3,5-dichloro-2,4,6-trinitroanisole with thionyl chloride and dimethylformamide to yield 1,3,5-trichloro-2,4,6-trinitrobenzene. Ammonolysis of this product produced TATB.

  12. Preparation of 1,3,5-triamino-2,4,6-trinitrobenzene from 3,5-dichloroanisole

    SciTech Connect

    Ott, D.G.; Benziger, T.M.

    1991-03-05

    Preparation of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) from 3,5-dichloroanisole is described. Nitration of 3,5-dichloroanisole under relatively mild conditions gave 3,5-dichloro-2,4,6-trinitroanisole in high yield and purity. Ammonolysis of this latter compound gave the desired TATB. Another route to TATB was through the treatment of the 3,5-dichloro-2,4,6-trinitroanisole with thionyl chloride and dimethylformamide to yield 1,3,5-trichloro-2,4,6-trinitrobenzene. Ammonolysis of this product produced TATB. 8 figures.

  13. Preparation of 1,3,5-triamino-2,4,6-trinitrobenzene from 3,5-dichloranisole

    SciTech Connect

    Ott, Donald G.; Benziger, Theodore M.

    1990-01-01

    Preparation of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) from 3,5-dichloroanisole. Nitration of 3,5-dichloroanisole under relatively mild conditions gave 3,5-dichloro-2,4,6-trinitroanisole in high yield and purity. Ammonolysis of this latter compound gave the desired TATB. Another route to TATB was through the treatment of the 3,5-dichloro-2,4,6-trinitroanisole with thionyl chloride and dimethylformamide to yield 1,3,5-trichloro-2,4,6-trinitrobenzene. Ammonolysis of this product produced TATB.

  14. Preparation of 1,3,5-triamino-2,4,6-trinitrobenzene from 3,5-dichloranisole

    SciTech Connect

    Oh, D.G.; Benziger, T.M.

    1990-08-28

    This patent describes the preparation of 1,3,5-triamino-2,4,6- trinitrobenzene (TATB) from 2,5-dichloroanisole. Nitration of 3,5- dichloroanisole under relatively mild conditions gave 3,5-dichloro-2,4,6- trinitroanisole in high yield and purity. Ammonolysis of this latter compound gave the desired TATB. Another route to TATB was through the treatment of the 3,5-dichloro-2,4,6-trinitroanisole with thionyl chloride and dimethylformamide to yield 1,3,5-trichloro-2,4,6- trinitrobenzene. Ammonolysis of this product produced TATB.

  15. 2,2-Dimethyl-5-[(pyridin-2-yl-amino)-methyl-idene]-1,3-dioxane-4,6-dione.

    PubMed

    Shi, Jian-You; Li, Jin-Qi; Tong, Rong-Sheng; Lin, He; Lu, Chen

    2011-01-01

    In the title compound, C(12)H(12)N(2)O(4), the dihedral angle between the pyridine and enamine planes is 3.5 (3)°, while the angle between the dioxanedione (seven atoms) and enamine planes is 4.6 (3)°. The dioxane ring approximates an envelope conformation. PMID:21522947

  16. Fluorine for Hydrogen Exchange in the Hydrofluorobenzene Derivatives C6HxF(6-x), where x = 2, 3, 4 and 5 by Monomeric [1,2,4-(Me3C)3C5H2]2CeH; The Solid State Isomerization of [1,2,4-(Me3C)3C5H2]2Ce(2,3,4,5-C6HF4) to [1,2,4-(Me3C)3C5H2]2Ce(2,3,4,6-C6HF4)

    SciTech Connect

    Andersen, Richard; Werkema, Evan L.; Andersen, Richard A.

    2008-04-21

    The reaction between monomeric bis(1,2,4-tri-t-butylcyclopentadienyl)cerium hydride, Cp'2CeH, and several hydrofluorobenzene derivatives is described. The aryl derivatives that are the primary products, Cp'2Ce(C6H5-xFx) where x = 1,2,3,4, are thermally stable enough to be isolated in only two cases, since all of them decompose at different rates to Cp'2CeF and a fluorobenzyne; the latter is trapped by either solvent when C6D6 is used or by a Cp'H ring when C6D12 is the solvent. The trapped products are identified by GCMS analysis after hydrolysis. The aryl derivatives are generated cleanly by reaction of the metallacycle, Cp'((Me3C)2C5H2C(Me2)CH2)Ce, with a hydrofluorobenzene and the resulting arylcerium products, in each case, are identified by their 1H and 19F NMR spectra at 20oC. The stereochemical principle that evolves from these studies is that the thermodynamic isomer is the one in which the CeC bond is flanked by two ortho-CF bonds. This orientation is suggested to arise from the negative charge that is localized on the ipso-carbon atom due to Co(delta+)-Fo(delta-) polarization. The preferred regioisomer is determined by thermodynamic rather than kinetic effects; this is illustrated by the quantitative, irreversible solid-state conversion at 25oC over two months of Cp'2Ce(2,3,4,5-C6HF4) to Cp'2Ce(2,3,4,6-C6HF4), an isomerization that involves a CeC(ipso) for C(ortho)F site exchange.

  17. 1,2,3,3′,4′,6′-Hexaacetyl-4,6-O-benzyl­idenesucrose

    PubMed Central

    Brito-Arias, Marco A.; Soto-Ortega, Miguel; García-Báez, Efrén V.

    2011-01-01

    In the title compound, C31H38O17, the 1,3-dioxane and pyran­oside rings both show 4 C 1 chair conformations while for the d-fructofuran­oside moiety an envelop 3E conformation is observed. The phenyl ring is oriented almost perpendicular to the 1,3-dioxane ring [dihedral angle = 79.3 (2)°], and the acetate groups are equatorial for the pyran­oside ring and axial for the furan­oside ring. The analysis of potential hydrogen bonds shows both intra- and inter­molecular C—H⋯O contacts to be present. PMID:21523142

  18. 40 CFR 721.1725 - Benzoic acid, 3,3′-methyl-enebis [6 amino-, di-2-propenyl ester.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... Significant New Uses for Specific Chemical Substances § 721.1725 Benzoic acid, 3,3′-methyl-enebis [6 amino..., Benzoic acid, 3,3′-methylenebis [6 amino-, di-2-propenyl ester. (2) The significant new uses are: (i) Any... 40 Protection of Environment 30 2010-07-01 2010-07-01 false Benzoic acid, 3,3â²-methyl-enebis...

  19. 40 CFR 721.1725 - Benzoic acid, 3,3′-methyl-enebis [6 amino-, di-2-propenyl ester.

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... Significant New Uses for Specific Chemical Substances § 721.1725 Benzoic acid, 3,3′-methyl-enebis [6 amino..., Benzoic acid, 3,3′-methylenebis [6 amino-, di-2-propenyl ester. (2) The significant new uses are: (i) Any... 40 Protection of Environment 31 2014-07-01 2014-07-01 false Benzoic acid, 3,3â²-methyl-enebis...

  20. 40 CFR 721.1725 - Benzoic acid, 3,3′-methyl-enebis [6 amino-, di-2-propenyl ester.

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... Significant New Uses for Specific Chemical Substances § 721.1725 Benzoic acid, 3,3′-methyl-enebis [6 amino..., Benzoic acid, 3,3′-methylenebis [6 amino-, di-2-propenyl ester. (2) The significant new uses are: (i) Any... 40 Protection of Environment 32 2012-07-01 2012-07-01 false Benzoic acid, 3,3â²-methyl-enebis...

  1. 40 CFR 721.1725 - Benzoic acid, 3,3′-methyl-enebis [6 amino-, di-2-propenyl ester.

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... Significant New Uses for Specific Chemical Substances § 721.1725 Benzoic acid, 3,3′-methyl-enebis [6 amino..., Benzoic acid, 3,3′-methylenebis [6 amino-, di-2-propenyl ester. (2) The significant new uses are: (i) Any... 40 Protection of Environment 32 2013-07-01 2013-07-01 false Benzoic acid, 3,3â²-methyl-enebis...

  2. 40 CFR 721.1725 - Benzoic acid, 3,3′-methyl-enebis [6 amino-, di-2-propenyl ester.

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... Significant New Uses for Specific Chemical Substances § 721.1725 Benzoic acid, 3,3′-methyl-enebis [6 amino..., Benzoic acid, 3,3′-methylenebis [6 amino-, di-2-propenyl ester. (2) The significant new uses are: (i) Any... 40 Protection of Environment 31 2011-07-01 2011-07-01 false Benzoic acid, 3,3â²-methyl-enebis...

  3. (E)-2,2-Dimethyl-5-(3-phenyl-allyl-idene)-1,3-dioxane-4,6-dione.

    PubMed

    Zeng, Wu-Lan

    2010-01-01

    The title compound, C(15)H(14)O(4), was prepared by the reaction of 2,2-dimethyl-1,3-dioxane-4,6-dione and (Z)-3-phenyl-acryl-aldehyde in ethanol. The dioxane ring is in a sofa conformation with the C atom bonded to the two methyl groups forming the flap. With the exception of the flap atom and the methyl group C atoms, all other non-H atoms are essentially planar, with an r.m.s. deviation of 0.067 (1) Å. The crystal structure is stabilized by weak inter-molecular C-H⋯O hydrogen bonds. PMID:21589113

  4. Photoluminescence and Photocatalytic Activity of Bi2MoO6:Ln3+ Nanocrystals.

    PubMed

    Feng, Li; Li, Mingxia; Pan, Kai; Li, Rong; Fan, Naiying; Wang, Guofeng

    2016-04-01

    Sheet-like Bi2MoO6:Ln3+ nanocrystals were synthesized by a hydrothermal method. The crystalline size of Bi2MoO6:Ln3+ (Ln = Eu and Gd) nanocrystals changes gradually with the increasing of Ln3+ content in the reaction solutions. The photoluminescence properties of Bi2MoO6:Ln3+ nanocrystals were investigated in detail. In the emission spectra of Bi2MoO6:Eu3+ nanocrystals the 5D0-->7F2 is much stronger than the 5D0 --> 7F1 and is the strongest when the excitation is performed at 467 nm. The relative intensity of the transitions from Eu3+ increased with increasing Eu3+ concentrations, up to about 50 mol%, and then decreased abruptly. In the excitation spectra of Bi2MoOI:Eul+ (30%)/Gd3+ monitored at 618 nm, the 7F0 --> 5D2 (~467 nm) transition is dominating when the Gd3+ concentrations were 10% or 20%. When the Gd3+ concentration was 30%, the 7FO -> D1 (~538 nm) transition is dominating. In addition, the photocatalytic activity of Bi2MoO6:Eu3+ was evaluated by the degradation of rhodamine B (RhB) aqueous solution under simulated solar light. The best photocatalytic performance was observed when the Eu3+ concentration was 1%. PMID:27451709

  5. Photoluminescence and Photocatalytic Activity of Bi2MoO6:Ln3+ Nanocrystals.

    PubMed

    Feng, Li; Li, Mingxia; Pan, Kai; Li, Rong; Fan, Naiying; Wang, Guofeng

    2016-04-01

    Sheet-like Bi2MoO6:Ln3+ nanocrystals were synthesized by a hydrothermal method. The crystalline size of Bi2MoO6:Ln3+ (Ln = Eu and Gd) nanocrystals changes gradually with the increasing of Ln3+ content in the reaction solutions. The photoluminescence properties of Bi2MoO6:Ln3+ nanocrystals were investigated in detail. In the emission spectra of Bi2MoO6:Eu3+ nanocrystals the 5D0-->7F2 is much stronger than the 5D0 --> 7F1 and is the strongest when the excitation is performed at 467 nm. The relative intensity of the transitions from Eu3+ increased with increasing Eu3+ concentrations, up to about 50 mol%, and then decreased abruptly. In the excitation spectra of Bi2MoOI:Eul+ (30%)/Gd3+ monitored at 618 nm, the 7F0 --> 5D2 (~467 nm) transition is dominating when the Gd3+ concentrations were 10% or 20%. When the Gd3+ concentration was 30%, the 7FO -> D1 (~538 nm) transition is dominating. In addition, the photocatalytic activity of Bi2MoO6:Eu3+ was evaluated by the degradation of rhodamine B (RhB) aqueous solution under simulated solar light. The best photocatalytic performance was observed when the Eu3+ concentration was 1%.

  6. Volumetric Properties of the Mixture Dimethyl carbonate C3H6O3 + C6H12O3 2,4,6-Trimethyl-1,3,5-trioxane (VMSD1111, LB4518_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 Dimethyl carbonate C3H6O3 + C6H12O3 2,4,6-Trimethyl-1,3,5-trioxane (VMSD1111, LB4518_V)' providing data from direct low-pressure measurement of mass density at variable mole fraction and constant temperature, in the single-phase region(s).

  7. Volumetric Properties of the Mixture Dimethyl carbonate C3H6O3 + C6H12O3 2,4,6-Trimethyl-1,3,5-trioxane (VMSD1212, LB4519_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 Dimethyl carbonate C3H6O3 + C6H12O3 2,4,6-Trimethyl-1,3,5-trioxane (VMSD1212, LB4519_V)' providing data by calculation of molar excess volume from low-pressure density measurements at variable mole fraction and constant temperature.

  8. Volumetric Properties of the Mixture Dimethyl carbonate C3H6O3 + C6H12O3 2,4,6-Trimethyl-1,3,5-trioxane (VMSD1511, LB4517_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 Dimethyl carbonate C3H6O3 + C6H12O3 2,4,6-Trimethyl-1,3,5-trioxane (VMSD1511, LB4517_V)' providing data from direct measurement of low-pressure thermodynamic speed of sound at variable mole fraction and constant temperature, in the single-phase region(s).

  9. 3,3,6,6,9,9-Hexaethyl-1,2,4,5,7,8-hexaoxacyclononane at 296 K.

    PubMed

    Cerna, Jorge; Bernès, Sylvain; Cañizo, Adriana; Eyler, Nora

    2009-11-01

    The title molecule (diethyl ketone triperoxide, DEKTP), C(15)H(30)O(6), is a cyclic triperoxide closely related to triacetone triperoxide (TATP), one of the most unstable explosives known. However, the stability of DEKTP is ca 20-50 times greater than that of TATP. DEKTP crystallizes with two molecules in the asymmetric unit, with virtually identical geometry. The cyclononane core is stabilized in a twisted boat-chair conformation (approximate D(3) symmetry), very close to that previously described for TATP. The explanation for the safe thermal behaviour of DEKTP compared with TATP should thus not be sought in the molecular dimensions, but rather in the thermal decomposition kinetics. PMID:19893236

  10. Bis(1-ethyl-3-methyl-imidazolium) 3,6-diselanyl-idene-1,2,4,5-tetra-selena-3,6-diphospha-cyclo-hexane-3,6-di-selen-olate.

    PubMed

    Cody, Jason A; Alexander, Grant C B; Guillot-Deudon, Catherine

    2013-01-01

    In the title compound, 2C6H11N2 (+)·P2Se8 (2-) or [EMIM]2P2Se8 (EMIM = 1-ethyl-3-methyl-imidazolium), the anions, located about inversion centers between EMIM cations, exhibit a cyclo-hexane-like chair conformation. The cations are found in columns along the a axis, with centroid-centroid distances of 3.8399 (3) and 4.7530 (2) Å. The observed P-Se distances and Se-P-Se angles agree with other salts of this anion.

  11. Synthetic, Infrared, 1H and 13C NMR Spectral Studies on N-(2/3/4-Substituted Phenyl)-2,4-Disubstituted Benzenesulphonamides, 2,4-(CH3)2/2-CH3-4-Cl/2,4-Cl2C6H3SO2NH(i-XC6H4) (i-X = H, 2-CH3, 3-CH3, 4-CH3, 2-Cl, 3-Cl, 4-Cl, 4-F, 4-Br)

    NASA Astrophysics Data System (ADS)

    Basappa, Savitha M.; Gowda, Basavalinganadoddy Thimme

    2006-11-01

    Twenty six N-(2/3/4-substituted phenyl)-2,4-disubstituted benzenesulphonamides of the general formulae 2,4-(CH3)2C6H3SO2NH(i-XC6H4), 2-CH3-4-ClC6H3SO2NH(i-XC6H4) and 2,4- Cl2C6H3SO2NH(i-XC6H4), where i-X = H, 2-CH3, 3-CH3, 4-CH3, 2-Cl, 3-Cl, 4-Cl, 4-F or 4-Br, have been prepared, characterized and their infrared spectra in the solid state and 1H and 13C NMR spectra in solution studied. The infrared N-H stretching vibrational frequencies vary in the range 3298 - 3233 cm-1. Asymmetric and symmetric SO stretching vibrations appear in the ranges 1373 - 1311 cm-1 and 1177 - 1140 cm-1, respectively, while C-S, S-N and C-N stretching absorptions vary in the ranges 840 - 812 cm-1, 972 - 908 cm-1 and 1295 - 1209 cm-1, respectively. The various 1H and 13C NMR chemical shifts are assigned to the protons and carbon atoms of the two benzene rings in line with those for similar compounds. The incremental shifts due to the groups in the parent compounds have been computed by comparing the chemical shifts of the protons or carbon atoms in these compounds with those of benzene or aniline, respectively. The computed incremental shifts and other data were used to calculate the 1H and 13C NMR chemical shifts of the substituted compounds in three different ways. The calculated chemical shifts by the three methods compared well with each other and with the observed chemical shifts. It is observed that there are no particular trends in the variation of either the infrared absorption frequencies or the chemical shifts with the nature or site of substitution.

  12. Synthesis and antifungal activity of natural product-based 6-alkyl-2 3 4 5-tetrahydropyridines

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Seven 6-alkyl-2,3,4,5-tetrahydropyridines (5a–5g) that mimic the natural products piperideines that were recently identified in the fire ant venom have been synthesized. Compounds 5c–5g with the C-6 alkyl chain lengths from C14 to C18 showed varying degrees of antifungal activities, with 5e (6-hexa...

  13. PROCEEDINGS: 1993 SO2 CONTROL SYMPOSIUM - VOLUME 3. SESSIONS 5B, 6A, AND 6B

    EPA Science Inventory

    The report documents more than 100 presentations at the 1993 SO2 Control Symposium in Boston, MA, August 24-27, 1993. The presentations covered a wide range of topics: industry's strategies for dealing with Clean Air Act Amendments of 1990, including Phase I strategies, the emiss...

  14. High Production of 2,3-Butanediol (2,3-BD) by Raoultella ornithinolytica B6 via Optimizing Fermentation Conditions and Overexpressing 2,3-BD Synthesis Genes

    PubMed Central

    Kim, Taeyeon; Cho, Sukhyeong; Lee, Sun-Mi; Woo, Han Min; Lee, Jinwon; Seo, Jin-Ho

    2016-01-01

    Biological production of 2,3-butandiol (2,3-BD) has received great attention as an alternative to the petroleum-based 2,3-BD production. In this study, a high production of 2,3-BD in fed-batch fermentation was investigated with a newly isolated bacterium designated as Raoultella ornithinolytica B6. The isolate produced 2,3-BD as the main product using hexoses (glucose, galactose, and fructose), pentose (xylose) and disaccharide (sucrose). The effects of temperature, pH-control schemes, and agitation speeds on 2,3-BD production were explored to optimize the fermentation conditions. Notably, cell growth and 2,3-BD production by R. ornithinolytica B6 were higher at 25°C than at 30°C. When three pH control schemes (no pH control, pH control at 7, and pH control at 5.5 after the pH was decreased to 5.5 during fermentation) were tested, the best 2,3-BD titer and productivity along with reduced by-product formation were achieved with pH control at 5.5. Among different agitation speeds (300, 400, and 500 rpm), the optimum agitation speed was 400 rpm with 2,3-BD titer of 68.27 g/L, but acetic acid was accumulated up to 23.32 g/L. Further enhancement of the 2,3-BD titer (112.19 g/L), yield (0.38 g/g), and productivity (1.35 g/L/h) as well as a significant reduction of acetic acid accumulation (9.71 g/L) was achieved by the overexpression of homologous budABC genes, the 2,3-BD-synthesis genes involved in the conversion of pyruvate to 2,3-BD. This is the first report presenting a high 2,3-BD production by R.ornithinolytica which has attracted little attention with respect to 2,3-BD production, extending the microbial spectrum of 2,3-BD producers. PMID:27760200

  15. Synthesis and structural investigation of the compounds containing HF 2- anions: Ca(HF 2) 2, Ba 4F 4(HF 2)(PF 6) 3 and Pb 2F 2(HF 2)(PF 6)

    NASA Astrophysics Data System (ADS)

    Bunič, Tina; Tramšek, Melita; Goreshnik, Evgeny; Žemva, Boris

    2008-09-01

    Three new compounds Ca(HF 2) 2, Ba 4F 4(HF 2)(PF 6) 3 and Pb 2F 2(HF 2)(PF 6) were obtained in the system metal(II) fluoride and anhydrous HF (aHF) acidified with excessive PF 5. The obtained polymeric solids are slightly soluble in aHF and they crystallize out of their aHF solutions. Ca(HF 2) 2 was prepared by simply dissolving CaF 2 in a neutral aHF. It represents the second known compound with homoleptic HF environment of the central atom besides Ba(H 3F 4) 2. The compounds Ba 4F 4(HF 2)(PF 6) 3 and Pb 2F 2(HF 2)(PF 6) represent two additional examples of the formation of a polymeric zigzag ladder or ribbon composed of metal cation and fluoride anion (MF +) n besides PbF(AsF 6), the first isolated compound with such zigzag ladder. The obtained new compounds were characterized by X-ray single crystal diffraction method and partly by Raman spectroscopy. Ba 4F 4(HF 2)(PF 6) 3 crystallizes in a triclinic space group P1¯ with a=4.5870(2) Å, b=8.8327(3) Å, c=11.2489(3) Å, α=67.758(9)°, β=84.722(12), γ=78.283(12)°, V=413.00(3) Å 3 at 200 K, Z=1 and R=0.0588. Pb 2F 2(HF 2)(PF 6) at 200 K: space group P1¯, a=4.5722(19) Å, b=4.763(2) Å, c=8.818(4) Å, α=86.967(10)°, β=76.774(10)°, γ=83.230(12)°, V=185.55(14) Å 3, Z=1 and R=0.0937. Pb 2F 2(HF 2)(PF 6) at 293 K: space group P1¯, a=4.586(2) Å, b=4.781(3) Å, c=8.831(5) Å, α=87.106(13)°, β=76.830(13)°, γ=83.531(11)°, V=187.27(18) Å 3, Z=1 and R=0.072. Ca(HF 2) 2 crystallizes in an orthorhombic Fddd space group with a=5.5709(6) Å, b=10.1111(9) Å, c=10.5945(10) Å, V=596.77(10) Å 3 at 200 K, Z=8 and R=0.028.

  16. IMMUNOASSAY METHODS FOR MEASURING ATRAZINE AND 3,5,6-TRICHLORO-2-PYRIDINOL IN FOODS

    EPA Science Inventory

    This chapter describes the use of enzyme-linked immunosorbent assay (ELISA) methods for the analysis of two potential environmental contaminants in food sample media, atrazine and 3,5,6-trichloro-2-pyridinol (3,5,6-TCP). Two different immunoassay formats are employed: a magnetic...

  17. Bismuth Coordination Chemistry with Allyl, Alkoxide, Aryloxide, and Tetraphenylborate Ligands and the {[2,6-(Me2NCH2)2C6H3]2Bi}+ Cation

    SciTech Connect

    Ian J. Casely; Joseph W. Ziller; Bruce J. Mincher; William J. Evans

    2011-02-01

    A series of bis(aryl) bismuth compounds containing (N,C,N)-pincer ligands, [2,6-(Me2NCH2)2C6H3]1- (Ar'), have been synthesized and structurally characterized to compare the coordination chemistry of Bi3+ with similarly-sized lanthanide ions, Ln3+. Treatment of Ar'2BiCl, 1, with ClMg(CH2CH=CH2) affords the allyl complex Ar'2Bi(?1-CH2CH=CH2), 2, in which only one carbon coordinates to bismuth. Complex 1 reacts with KOtBu and KOC6H3-2,6-Me2 to yield the alkoxide Ar'2Bi(OtBu), 3, and aryloxide Ar'2Bi(OC6H3-2,6-Me2), 4, respectively, but the analogous reaction with the sterically crowded KOC6H3-2,6-tBu2 forms [Ar'2Bi][OC6H3-2,6-tBu2], 6, in which the aryloxide ligand acts as an outer sphere anion. Chloride is removed from 1 by NaBPh4 to form [Ar'2Bi][BPh4], 5, which crystallizes from THF in an unsolvated form with tetraphenylborate as an outer sphere counteranion.

  18. Phase relations in the K 2W 2O 7-K 2WO 4-KPO 3-Bi 2O 3 system and structure of K 6.5Bi 2.5W 4P 6O 34

    NASA Astrophysics Data System (ADS)

    Terebilenko, K. V.; Zatovsky, I. V.; Baumer, V. N.; Ogorodnyk, I. V.; Slobodyanik, N. S.; Shishkin, O. V.

    2008-09-01

    The phase relations in the cross-section of the K 2W 2O 7-K 2WO 4-KPO 3 containing 15 mol% Bi 2O 3 were undertaken using flux method. Crystallization fields of K 6.5Bi 2.5W 4P 6O 34, K 2Bi(PO 4)(WO 4), Bi 2WO 6, KBi(WO 4) 2 and their cocrystallization areas were identified. Novel phase K 6.5Bi 2.5W 4P 6O 34 was characterized by single-crystal X-ray diffraction: sp. gr. P-1, a=9.4170(5), b=9.7166(4), c=17.6050(7) Å, α=90.052(5)°, β=103.880(5)° and γ=90.125(5)°. It has a layered structure, which contains {K 7Bi 5W 8P 12O 68} ∞ layers stacked parallel to ab plane and sheets composed by potassium atoms separating these layers. Sandwich-like {K 7Bi 5W 8P 12O 68} ∞ layers are assembled from [W 2P 2O 13] ∞ and [BiPO 4] ∞ building units, and are penetrated by tunnels with K/Bi atoms inside. FTIR-spectra of K 2Bi(PO 4)(WO 4) and K 6.5Bi 2.5W 4P 6O 34 were discussed on the basis of factor group theory.

  19. Ca2O3Fe2.6S2: an antiferromagnetic Mott insulator at proximity to bad metal

    NASA Astrophysics Data System (ADS)

    Zhang, Han; Wu, Xiaozhi; Li, Dandan; Jin, Shifeng; Chen, Xiao; Zhang, Tao; Lin, Zhiping; Shen, Shijie; Yuan, Duanduan; Chen, Xiaolong

    2016-04-01

    We report here the first layered iron oxychalcogenide Ca2O3Fe2.6S2 that contains both planar [Ca2FeO2]2+ and [Fe2OS2]2- layers with the shortest Fe-Fe bond length. This compound is a narrow band gap (~0.073 eV) Mott insulator. The observed antiferromagnetic (AFM) transition at 77 K is due to the ordered Fe vacancies, which can be suppressed by partial substitution of Se for S. We show that the vacancy-free phase Ca2O3Fe3S2 may become a metal with moderate electron correlation comparable to the parent compound LaOFeAs of corresponding superconductors. Our results imply that iron oxychalcogenide can be converted from an AFM Mott insulator into a bad metal like iron pnictides through Fe-Fe bond length shrinking.

  20. Noninnocent Proton-Responsive Ligand Facilitates Reductive Deprotonation and Hinders CO2 Reduction Catalysis in [Ru(tpy)(6DHBP)(NCCH3)](2+) (6DHBP = 6,6'-(OH)2bpy).

    PubMed

    Duan, Lele; Manbeck, Gerald F; Kowalczyk, Marta; Szalda, David J; Muckerman, James T; Himeda, Yuichiro; Fujita, Etsuko

    2016-05-01

    Ruthenium complexes with proton-responsive ligands [Ru(tpy)(nDHBP)(NCCH3)](CF3SO3)2 (tpy = 2,2':6',2″-terpyridine; nDHBP = n,n'-dihydroxy-2,2'-bipyridine, n = 4 or 6) were examined for reductive chemistry and as catalysts for CO2 reduction. Electrochemical reduction of [Ru(tpy)(nDHBP)(NCCH3)](2+) generates deprotonated species through interligand electron transfer in which the initially formed tpy radical anion reacts with a proton source to produce singly and doubly deprotonated complexes that are identical to those obtained by base titration. A third reduction (i.e., reduction of [Ru(tpy)(nDHBP-2H(+))](0)) triggers catalysis of CO2 reduction; however, the catalytic efficiency is strikingly lower than that of unsubstituted [Ru(tpy)(bpy)(NCCH3)](2+) (bpy = 2,2'-bipyridine). Cyclic voltammetry, bulk electrolysis, and spectroelectrochemical infrared experiments suggest the reactivity of CO2 at both the Ru center and the deprotonated quinone-type ligand. The Ru carbonyl formed by the intermediacy of a metallocarboxylic acid is stable against reduction, and mass spectrometry analysis of this product indicates the presence of two carbonates formed by the reaction of DHBP-2H(+) with CO2. PMID:27077460

  1. Assessment of RELAP5/MOD3 Version 7 based on the BETHSY Test 6. 2 TC

    SciTech Connect

    Choi, C.J. ); Roth, P.A.; Schultz, R.R. )

    1992-01-01

    This document provides a discussion of the BETHSY test 6.2 TC which was conducted to investigate thermal hydraulic phenomena during a 5% cold leg SBLOCA and to provide high quality data for advanced thermal-hydraulic code assessment. BETHSY test 6.2 TC was analyzed using RELAP5/MOD3 version 7o.

  2. Multiphoton ionization studies of clusters of immiscible liquids. II. C6H6- (H2O)n, n=3-8 and (C6H6)2- (H2O)1,2

    NASA Astrophysics Data System (ADS)

    Garrett, Aaron W.; Zwier, Timothy S.

    1992-03-01

    Resonant two-photon ionization (R2PI) time-of-flight mass spectroscopy is used to record S0-S1 spectra of the neutral complexes C6H6-(H2O)n with n=3-8 and (C6H6)2-(H2O)1,2. Due to limitations imposed by the size of these clusters, a number of vibronic level arguments are used to constrain the gross features of the geometries of these clusters. Among the spectral clues provided by the data are the frequency shifts of the transitions, their van der Waals structure, the fragmentation of the photoionized clusters, and the complexation-induced origin intensity and 610 splitting. In the 1:3 cluster, simple arguments are made based on the known structures of the 1:1 and 1:2 clusters which lead to the conclusion that all three water molecules reside on the same side of the benzene ring. Three structures for the 1:3 cluster are proposed which are consistent with the available data. Of these, only one is also consistent with the remarkable similarity of the 1:4 and 1:5 spectra to those of the 1:3 cluster. This structure involves a cyclic water trimer in which one of the water molecules is near the sixfold axis in a π hydrogen-bonded configuration. This structure is then expanded in the 1:4 and 1:5 clusters to incorporate the fourth and fifth water molecules in cyclic structures which place the additional water molecules far from the benzene ring without disturbing the interaction of the other water molecules with the benzene ring. For 1:n clusters with n≥6, subtle and then significant changes are observed in the spectra which indicate changes in the way the water cluster interacts with the benzene ring. This development occurs at precisely the water cluster size which calculations predict that cagelike water cluster structures will begin to compete and eventually be favored over large cyclic structures. Finally, cursory scans of the 2:1 cluster show that this cluster also fragments efficiently upon photoionization by loss of a single water molecule and that it possesses a

  3. Wnt3a-stimulated LRP6 phosphorylation is dependent upon arginine methylation of G3BP2

    PubMed Central

    Bikkavilli, Rama Kamesh; Malbon, Craig C.

    2012-01-01

    Wnt signaling is initiated upon binding of Wnt proteins to Frizzled proteins and their co-receptors LRP5 and 6. The signal is then propagated to several downstream effectors, mediated by the phosphoprotein scaffold, dishevelled. We report a novel role for arginine methylation in regulating Wnt3a-stimulated LRP6 phosphorylation. G3BP2, a dishevelled-associated protein, is methylated in response to Wnt3a. The Wnt3a-induced LRP6 phosphorylation is attenuated by G3BP2 knockdown, chemical inhibition of methyl transferase activity or expression of methylation-deficient mutants of G3BP2. Arginine methylation of G3BP2 appears to be a Wnt3a-sensitive ‘switch’ regulating LRP6 phosphorylation and canonical Wnt–β-catenin signaling. PMID:22357953

  4. 1,5,6-Triphenyl-8-oxa-7-selena-6-phos-phabicyclo-[3.2.1]octane-6-selone.

    PubMed

    Hua, Guoxiong; Li, Yang; Slawin, Alexandra M Z; Woollins, J Derek

    2007-12-06

    The structure of the title compound, C(23)H(21)OPSe(2), consists of fused puckered five- and six-membered rings, PSeC(2)O and C(5)O, respectively, with a C(2)O bridgehead. The C(5)O ring adopts a chair conformation, whilst the C(2)PSeO ring has an envelope conformation.

  5. 6-Peroxo-6-zirconium crown and its hafnium analogue embedded in a triangular polyanion: [M6(O2)6(OH)6(gamma-SiW10O36)3]18- (M = Zr, Hf).

    PubMed

    Bassil, Bassem S; Mal, Sib Sankar; Dickman, Michael H; Kortz, Ulrich; Oelrich, Holger; Walder, Lorenz

    2008-05-28

    We have synthesized and structurally characterized the unprecedented peroxo-zirconium(IV) containing [Zr6(O2)6(OH)6(gamma-SiW10O36)3]18- (1). Polyanion 1 comprises a cyclic 6-peroxo-6-zirconium core stabilized by three decatungstosilicate units. We have also prepared the isostructural hafnium(IV) analogue [Hf6(O2)6(OH)6(gamma-SiW10O36)3]18- (2). We investigated the acid/base and redox properties of 1 by UV-vis spectroscopy and electrochemistry studies. Polyanion 1 represents the first structurally characterized Zr-peroxo POM with side-on, bridging peroxo units. The simple, one-pot synthesis of 1 and 2 involving dropwise addition of aqueous hydrogen peroxide could represent a general procedure for incorporating peroxo groups into a large variety of transition metal and lanthanide containing POMs.

  6. 1,3,4,6,7,9-Hexamethylbenzo[1,2-c:3,4-c':5,6-c'']trithiophene: a twisted heteroarene.

    PubMed

    Wu, Yao-Ting; Tai, Chia-Cheng; Lin, Wei-Chih; Baldridge, Kim K

    2009-07-01

    1,3,4,6,7,9-Hexamethylbenzo[1,2-c:3,4-c':5,6-c'']trithiophene (C-Me) was prepared by palladium-catalyzed methylations of the corresponding hexabromide C-Br. The twisted structure of C-Me has been confirmed by X-ray crystal analysis. The physical properties of twisted C-Me and planar benzo[1,2-c:3,4-c':5,6-c'']trithiophene (C-H) were studied and compared. Crystal structures are compared to computational structures determined using density functional theory, with both the M06-2X and B3PW91 functionals.

  7. Structural stability, NH 2 inversion and vibrational assignments of 2,4,6-trichloroaniline and 2,3,5,6-tetrachloroaniline

    NASA Astrophysics Data System (ADS)

    Badawi, Hassan M.; Förner, Wolfgang; Al-Saadi, Abdulaziz A.

    2009-12-01

    The structural stability of aniline, 2,4,6-trichloroaniline and 2,3,5,6-tetrachloroaniline was investigated by DFT-B3LYP and ab initio MP2 and MP4(SDQ) calculations with the 6-311G∗∗ basis set. From the calculations the three molecules were predicted to exist predominantly in a symmetric near-planar structure. The NH 2 inversion barrier was estimated from the MP2/6-311G∗∗ level of theory to be about 9.6 kJ/mol for aniline, 5.9 kJ/mol for the trichloro and 4.6 kJ/mol for the tetrachloro derivatives. The line intensities of the ring breathing and the C sbnd Cl stretching modes were shown to have a great dependence on the number of chlorine atoms on the benzene ring. The relative change in Raman line intensity of the C sbnd Cl stretching mode was explained on the basis of the inductive effect of the chlorine atoms on the benzene ring. The vibrational frequencies were computed at the DFT-B3LYP level and the infrared and Raman spectra for each molecule were calculated. Complete vibrational assignments were made on the basis of normal coordinate analyses and potential energy distributions for the two chloroanilines.

  8. Synthesis of [PdL(NH3)2](PF6)2 (L = 1,1'-di(alkyl)-3,3'-methylenediimidazolin-2,2'-diylidene) complexes and their reactivities towards N-donors.

    PubMed

    Chen, Chao; Chen, Wanzhi; Qiu, Huayu

    2012-11-21

    The reaction of neutral palladium complexes PdLBr2 (L = 1,1′-di(alkyl)-3,3′-methylenediimidazolin-2,2′-diylidene) with NH4PF6 in CH3CN afforded [PdL(NH3)2](PF6)2 (1–3, L1, alkyl = Me; L2, alkyl = Et; L3, alkyl = iso-Pr) and [PdL4(CH3CN)2](PF6)2 (4, alkyl = Mes). Treatment of [PdL(NH3)2](PF6)2 complexes with N-donors, 9-ethyl-3,6-diimidazolyl-carbazole (dicz), mercaptopyridine (HSPy), 3,5-dimethyl-1H-pyrazole (Hdmpz), and 1,2-dibenzoylhydrazine (H2dbhz) resulted in the substitution of NH3 forming dinuclear palladium complexes [PdL1(dicz)]2(PF6)4 (5), [PdL1(SPy)]2(PF6)2 (6), [PdL2(dmpz)]2(PF6)2 (7), [(PdL2)2(dbhz)] (8). Reaction of [PdL2(NH3)2](PF6)2 with hydrazine led to a mixture of [Pd(L2)2](PF6)2 (9) and [PdL2(NH2N=C(CH3)NHNH2)](PF6)2 (10). The NH2N=C(CH3)NHNH2 moiety was formed in situ by nucleophilic addition to CH3CN by two molecules of NH2NH2 and subsequent NH3 elimination. All of these complexes have been fully characterized by ESI-MS, NMR spectroscopy, and elemental analysis. The molecular structures of 1 and 5–10 were also studied by X-ray diffraction analysis.

  9. HABS ME,3SAB,1 (sheet 2 of 6) Sabbathday Lake Shaker ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    HABS ME,3-SAB,1- (sheet 2 of 6) - Sabbathday Lake Shaker Community Meetinghouse, West of State Route 26, South of North Raymond Road, northwest edge of church family area, Sabbathday Lake Village, Cumberland County, ME

  10. Analysis of the Vibrational Spectra of P_3N_3(OCH_2CF_3)_6 and P_4N_4(OCH_2CF_3)_8

    NASA Astrophysics Data System (ADS)

    King, Adrian K.; Plant, David F.; Golding, Peter; Lawson, Michael A.; Davies, Paul B.

    2011-06-01

    The cyclic phosphazene trimer P_3N_3(OCH_2CF_3)_6 and the related cyclic tetramer P_4N_4(OCH_2CF_3)_8 have been proposed as the major low-to-medium temperature pyrolysis products of the parent polyphosphazene (PN(OCH_2CF_3)_2)_n. Recently, both molecules have been synthesized, isolated and their vapour-phase vibrational spectra recorded using a high-resolution FTIR instrument. The interpretation of these spectra is achieved primarily by comparison with the results of high-quality density functional calculations, which enable the principal absorption features to be assigned and conclusions to be drawn regarding the geometries and conformations adopted by both molecules. These in turn allow interesting comparisons to be made with analogous cyclic halo-phosphazenes such as P_3N_3Cl_6 and P_4N_4Cl_8. Work to record in situ the spectra of the vapour-phase pyrolysis products of (PN(OCH_2CF_3)_2)_n and to analyse these results in terms of the tetramer and trimer spectra will also be presented. S. V. Peddada and J. H. Magill Macromolecules 16 (1983) 1258-1264. H. R. Allcock, G. S. McDonnell, G. H. Riding, and I. Manners Chem. Mater. 2 (1990) 425-432. T. R. Manley and D. A. Williams Spectrochimica Acta 23A (1966) 149-165. V. Varma, J. R. Fernandez and C. N. R. Rao J. Mol. Struct. 198 (1989) 403-412.

  11. Electron-impact excitation of the Rb 7 2S1/2, 8 2S1/2, 5 2D3/2, and 6 2D3/2 states

    NASA Astrophysics Data System (ADS)

    Wei, Zuyi; Flynn, Connor; Redd, Aaron; Stumpf, Bernhard

    1993-03-01

    Electron-impact cross sections for excitation of the 7 2S1/2, 8 2S1/2, 5 2D3/2, and 6 2D3/2 states of rubidium have been measured from threshold to 1000 eV. The optical-excitation-function method has been employed in a crossed atom- and electron-beam apparatus. Relative, total (cascade including) experimental cross sections are made absolute by comparison with the known total cross section of the Rb D1 line. Total excitation cross sections are compared with theoretical calculations employing first Born approximation and theoretical branching ratios. Born cross sections for the 7 2S1/2 and 8 2S1/2 states are obtained from the literature, while Born cross sections for the 5 2D3/2, 6 2D3/2, and all cascading states are calculated in this paper. At high energies, the measured total 2D3/2 state cross sections show 1/E behavior and converge to first Born theory; for E>100 eV, experiment and theory agree within 6.7% for 5 2D3/2 and within 3.7% for 6 2D3/2. The total cross sections for the 2S1/2 states do not converge to Born theory even at 1000 eV, and it is shown that this cannot be attributed to cascading. At low energies, 2S1/2 and 2D3/2 state total excitation cross sections have similar shapes with sharply peaked maxima at about 0.9 eV above threshold. After cascading is corrected using first Born theory, estimated experimental cross sections for direct excitation of higher fine-structure states of rubidium are given.

  12. Transfer between the cesium 62P1/2 and 62P3/2 levels induced by collisions with H2, HD, D2, CH4, C2H6, CF4, and C2F6

    NASA Astrophysics Data System (ADS)

    Pitz, Greg A.; Fox, Charles D.; Perram, Glen P.

    2011-09-01

    The cross sections of spin-orbit energy exchange between the cesium 62P1/2↔62P3/2 states induced by collisions with N2, H2, HD, D2, CH4, C2H6, CF4, and C2F6 were obtained for pressures less than 100 Torr at room temperature by means of steady-state laser-induced fluorescence techniques. The spin-orbit energy exchange rate with N2, H2, HD, D2, CH4, C2H6, CF4, and C2F6, have been measured as σ21(62P3/2→62P1/2)= 16.3, 34.1, 30.0, 22.7, 21.4, 65.6, 64.8, and 137 Å2 and σ12(62P1/2→62P3/2)= 1.8, 4.4, 4.1, 3.0, 2.9, 13.3, 9.7, and 16.3 Å2, respectively. Correlations of the spin-orbit transfer probabilities with rotational-energy defect and vibrational-energy defect have been shown.

  13. 2.3-11.6 Micron Measurements of Nova Del 2013 Consistent with Presence of Dust

    NASA Astrophysics Data System (ADS)

    Cass, A. C.; Carlon, R. L.; Corgan, D. T.; Dykhoff, D. A.; Gehrz, R. D.; Shenoy, D. P.

    2013-11-01

    Our 2.3-11.6 micron measurements of Nova Del 2013 on 24.04 November 2013 UT using an As:Si bolometer mounted on the 0.76-m infrared telescope of the University of Minnesota's O'Brien Observatory (Marine on St. Croix, Minnesota, USA) yielded the following magnitudes: K = +5.24 +/- 0.15, L = +3.25 +/- 0.38, M = +2.00 +/- 0.26, [10.3] = -0.17 +/- 0.38, and [11.6] = -0.19 +/- 0.21. An additional measurement on 19.08 November 2013 yielded [10.3] = -0.10 +/- 0.36.

  14. Propellant Containing 3, 6bis(1h-1,2,3,4-Tetrazol-5-Ylamino)-1,2,4,5- Tetrazine Or Salt Thereof

    DOEpatents

    Hiskey, Michael A.; Chavez, David E.; Naud, Darren

    2003-12-02

    The compound 3,6-bis(1H-1,2,3,4-tetrazol-5-ylamino)-1,2,4,5-tetrazine and its salts are provided together with a propellant composition including an oxidizer, a binder and 3,6-bis(1H-1,2,3,4-tetrazol-5-ylamino)-1,2,4,5-tetrazine or its salts.

  15. Antihypertensive activity of 6-arylpyrido[2,3-d]pyrimidin-7-amine derivatives.

    PubMed

    Bennett, L R; Blankley, C J; Fleming, R W; Smith, R D; Tessman, D K

    1981-04-01

    A series of 51 6-arylpyrido[2,3-d]pyrimidin-7-amine derivatives was prepared and evaluated for antihypertensive activity in the conscious spontaneously hypertensive rat. A number of these compounds, notably 6-(2,6-dichlorophenyl)-2-methylpyrido[2,3-d]pyrimidin-7-amine (36), lowered blood pressure in these rats in a gradual and sustained manner to normotensive levels at oral doses of 10-50 mg/kg. Normalized blood pressure levels could then be maintained by single daily oral doses. The effect of structural variation in the 6-aryl group and in the 2 and 4 positions of the pyridopyrimidine ring on activity is reported and discussed.

  16. Vicarious nucleophilic substitution 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.

    1996-01-01

    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 --H, or --NH.sub.2, with the proviso that at least 1 or 2 of X, Y, and Z are hydrogen, with an amount effective to produce DATB or TATB of 1,1,1-trialkylhydrazinium halide wherein alkyl is selected from methyl, ethyl, propyl or butyl and halide is selected from chloride, bromide or iodide. 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 primarily DATB and picramide is formed; and (b) isolating the DATB or TATB produced. DATB and TATB are useful specialty explosives. TATB is also used for the preparation of benzenehexamine, a starting material for the synthesis of novel materials (optical imaging devices, liquid crystals, ferromagnetic compounds).

  17. Vicarious nucleophilic substitution 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.

    1996-10-29

    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 within where X, Y, and Z are each independently selected from --H, or --NH{sub 2}, with the proviso that at least 1 or 2 of X, Y, and Z are hydrogen, with an amount effective to produce DATB or TATB, or 1,1,1-trialkylhydrazinium halide wherein alkyl is selected from methyl, ethyl, propyl or butyl and halide is selected from chloride, bromide or iodide, 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, dimethylsulfoxide, N-methylpyrrolidone, hexamethylphosphoramide, dimethylformide, dimethylacetamide and mixtures thereof, provided that when alcohols are present primarily DATB and picramide is formed; and (b) isolating the DATB or TATB produced. DATB and TATB are useful specialty explosives. TATB is also used for the preparation of benzenehexamine, a starting material for the synthesis of novel materials (optical imaging devices, liquid crystals, ferromagnetic compounds).

  18. 4-(3-Methoxyphenyl)-2,6-dimethylcyclohex-3-enecarboxylic acid

    SciTech Connect

    Xie, Songwen; Nusbaum, Dannette A.; Stein, Holly J.; Pink, Maren

    2012-03-15

    The racemic title compound, C{sub 16}H{sub 20}O{sub 3}, was synthesized to study the hydrogen-bonding interaction of the two enantiomers in the solid state. In the crystal structure, R and S pairs of the racemate are linked by pairs of intermolecular O-H...O hydrogen bonds, producing centrosymmetric R{sub 2}{sup 2}(8) rings.

  19. Synthesis and structural characterisation of new ettringite and thaumasite type phases: Ca6[Ga(OH)6·12H2O]2(SO4)3·2H2O and Ca6[M(OH)6·12H2O]2(SO4)2(CO3)2, M = Mn, Sn

    NASA Astrophysics Data System (ADS)

    Norman, Rachel L.; Dann, Sandra E.; Hogg, Simon C.; Kirk, Caroline A.

    2013-11-01

    Investigations into the formation of new ettringite-type phases with a range of trivalent and tetravalent cations were carried out to further study the potential this structure type has to incorporate cations covering a range of ionic radii (0.53-0.69 Å). We report the synthesis and structural characterisation of a new ettringite-type phase, Ca6[Ga(OH)6·12H2O]2(SO4)3·2H2O, which was indexed in space group P31c with the unit cell parameters a = 11.202(2) Å, c = 21.797(3) Å and two new thaumasite-type phases Ca6[M(OH)6·12H2O]2(SO4)2(CO3)2, M = Mn, Sn which were indexed in space group P63 with the unit cell parameters a = 11.071(5) Å, c = 21.156(8) Å and a = 11.066(1) Å, c = 22.420(1) Å respectively. These new phases show the versatility of the ettringite family of structures to tolerate a large range of cation sizes on the octahedral M site and highlights the preference of tetravalent cations to crystallise with the thaumasite structure over the ettringite structure.

  20. 2,2-Dimethyl-5-(2-nitro-benzyl-idene)-1,3-dioxane-4,6-dione.

    PubMed

    García-Álvarez, Fernando; Romero, Nancy; Lobato-García, Carlos E; Terán, Joel L; Mendoza, Angel

    2013-01-01

    The asymmetric unit of the title compound, C13H11NO6, contains two mol-ecules in both of which the six-membered 1,3-dioxane-4,6-dione ring shows a screw-boat conformation. The dihedral angles between the best planes through the six-membered rings are 47.8 (2) and 49.8 (2)°. In the crystal, C-H⋯O inter-actions link the mol-ecules, building a supramolecular sheet parallel to the c axis. PMID:23476434

  1. Process for manufacturing bis(2-methoxyethyl)-2,3,6,7-tetracyano-1,4,5,8,9,10-hexazaanthracene

    DOEpatents

    Rasmussen, Paul George; Lawton, Richard Graham

    2014-06-03

    A process to manufacture substituted tetracyano-hexaazatricyclics with the substitutions occurring at the 9 and 10 hydrogens. The process begins with 2,3-dichloro-5,6-dicyanopyrazine, which is reacted to form the desired tetracyano-hexaazatricyclic. Different process embodiments enable different reaction paths to the desired tetracyano-hexaazatricyclic. Different tetracyano-hexaazatricyclic embodiments include bis(2-methoxyethyl)-2,3,6,7-tetracyano-1,4,5,8,9,10-hexazaanthracene and bis(2-methoxyethoxyethyl)-2,3,6,7-tetracyano-1,4,5,8,9,10-hexazaanthracen- e.

  2. Stability relations in the system CaSiO3-CaMnSi2O6-CaFeSi2O6

    NASA Astrophysics Data System (ADS)

    Abrecht, Jürgen

    1980-10-01

    In the system CaSiO3-CaMnSi2O6-CaFeSi2O6 extensive miscibility gaps between pyroxenoids and clinopyroxenes are observed. The miscibility gap between Mn-bustamite and Mn-wollastonite has been determined experimentally by a hydrothermal technique between 400° and 1200° C at P f= 2 kbar. Further experiments have been performed at P f=9 kbar, which revealed a shifting of the miscibility gap towards more Ca-rich compositions. The bustamite phase is stabilized by high pressures and the wollastonite structure is the stable phase at high temperatures. Similar phase relations as along the join CaSiO3-CaMnSi2O6 exist along the join CaSiO3-CaFeSi2O6 but with a more extensive two-phase field of bustamite-clinopyroxene. Possible phase relations along the joins CaSiO3-CaMnSi2O6, CaSiO3-CaFeSi2O6 and CaFeSi2O6-CaMnSi2O6 are given in temperature-composition diagrams for low pressures, based on natural and experimental data.

  3. Gold-catalyzed intramolecular [3+2] cycloadditions of 1-aryl-1-allene-6-enes.

    PubMed

    Chaudhuri, Rupsha; Liao, Hsin-Yi; Liu, Rai-Shung

    2009-09-01

    Treatment of 1-aryl-1-allen-6-enes with [PPh(3)AuCl]/AgSbF(6) (5 mol %) in CH(2)Cl(2) at 25 degrees C led to intramolecular [3+2] cycloadditions, giving cis-fused dihydrobenzo[a]fluorene products efficiently and selectively. The reactions proceeded with initial formation of trans/cis mixtures of 2-alkyl-1-isopropyl-2-phenyl-1,2-dihydronaphthalene cations B, which were convertible into the desired cis-fused cycloadducts through the combined action of a gold catalyst and a Brønsted acid. Theoretic calculation supports the participation of the trans-B cation as reaction intermediate. Although HOTf showed similar activity towards several 1-aryl-1-allen-6-enes, it lacks generality for this cycloaddition reaction.

  4. Preparation of 1,3,5-triamo-2,4,6-trinitrobenzene of submicron particle size

    DOEpatents

    Rigdon, Lester P.; Moody, Gordon L.; McGuire, Raymond R.

    2001-05-01

    A method is disclosed for the preparation of very small particle size, relatively pure 1,3,5-triamino-2,4,6-trinitrobenzene (TATB). Particles of TATB prepared according to the disclosed method are of submicron size and have a surface area in the range from about 3.8 to 27 square meters per gram.

  5. Preparation of 1,3,5-triamino-2,4,6-trinitrobenzene of submicron particle size

    DOEpatents

    Rigdon, Lester P.; Moody, Gordon L.; McGuire, Raymond R.

    2001-01-01

    A method is disclosed for the preparation of very small particle size, relatively pure 1,3,5-triamino-2,4,6-trinitrobenzene (TATB). Particles of TATB prepared according to the disclosed method are of submicron size and have a surface area in the range from about 3.8 to 27 square meters per gram.

  6. Exotic (anti)ferrogmagnetism in Single Crystals of Pr6ni2Si3

    SciTech Connect

    Y. Janssen; K.W. Dennis; R. Prozorov; P.C. Canfield; R.W. McCallum

    2008-06-04

    The ternary intermetallic compound, Pr{sub 6}Ni{sub 2}Si{sub 3}, is a member of a structure series of compounds based on a triangular structure where the number of Pr atoms in the prism cross section can be systematically varied. Pr{sub 6}Ni{sub 2}Si{sub 3} contains two distinct Pr lattice sites which result in complex interactions between the magnetic ions. Extensive measurements of specific heat and magnetization on single-crystal samples indicate that Pr{sub 6}Ni{sub 2}Si{sub 3} orders with both a ferromagnet and an antiferromagnet component, with ordering temperatures of 39.6 and {approx}32 K, respectively. The ferromagnetic component c axis is accompanied by a large hysteresis, and the antiferromagnetic component c axis is accompanied by a spin-flop-type transition. More detailed measurements, of the vector magnetization, indicate that the ferromagnetic and the antiferromagnetic order appear independent of each other. These results not only clarify the behavior of Pr{sub 6}Ni{sub 2}Si{sub 3} itself but also of the other members of the structure series, Pr{sub 5}Ni{sub 2}Si{sub 3} and Pr{sub 15}Ni{sub 7}Si{sub 10}.

  7. 2,3,4,6-Tetrachlorophenyl esters as antiseptics for fibrous materials

    SciTech Connect

    Stepanenko, N.I.; Ryakhovskaya, A.I.; Romanenko, O.A.; Garifullina, K.R.

    1983-09-10

    Wastes containing tri- and tetrachlorobenzenes are obtained during production of di- and trichlorobenzenes. One way of utilizing these wastes is conversion into di- and trichlorophenols by saponification. Chlorination of a mixture of di- and trichlorophenols converts it into 2,3,4,6-tetrachlorophenol with high yields (95-96 wt. %). The uses of tetrachlorophenol are limited by its strong specific odor and volatility. The possibility of obtaining esters of 2,3,4,6-tetrachlorophenol and saturated aliphatic C/sub 2/-C/sub 12/ monocarboxylic acids, which have good antiseptic properties in relation to fibrous materials are described.

  8. Na3.6Al3.6Si12.4O32•14H2O

    NASA Astrophysics Data System (ADS)

    Villars, P.; Cenzual, K.; Daams, J.; Gladyshevskii, R.; Shcherban, O.; Dubenskyy, V.; Kuprysyuk, V.; Savysyuk, I.

    This document is part of Subvolume A9 `Structure Types. Part 9: Space Groups (148) R-3 - (141) I41' of Volume 43 `Crystal Structures of Inorganic Compounds' of Landolt-Börnstein - Group III `Condensed Matter'.

  9. Isopropyl 2,3,4,6-tetra-O-acetyl-β-d-glucopyran­oside

    PubMed Central

    Mönch, Bettina; Emmerling, Franziska; Kraus, Werner; Becker, Roland; Nehls, Irene

    2013-01-01

    The title compound, C17H26O10, was formed by a Koenigs–Knorr reaction of 2,3,4,6-tetra-O-acetyl-α-d-glucopyranosyl bromide and propan-2-ol. The central ring adopts a chair conformation. The crystal does not contain any significant inter­molecular inter­actions. PMID:23424447

  10. Natural product-based 6-hydroxy-2 3 4 6-tetrahydropyrrolo[1 2-a]pyrimidinium Scaffold as a new antifungal template

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Synthetic analogues of the marine-derived class of natural products phloeodictines have been prepared and exhibited potent in vitro fungicidal activities against a broad array of fungal pathogens including drug-resistant strains. The 6-hydroxy-2,3,4,6-tetrahydropyrrolo[1,2-a] pyrimidinium structura...

  11. RANKL downregulates cell surface CXCR6 expression through JAK2/STAT3 signaling pathway during osteoclastogenesis

    SciTech Connect

    Li, Changhong; Zhao, Jinxia; Sun, Lin; Yao, Zhongqiang; Liu, Rui; Huang, Jiansheng; Liu, Xiangyuan

    2012-12-14

    Highlights: Black-Right-Pointing-Pointer CXCR6 is down-regulated during RANKL-induced osteoclastogenesis in RAW264.7 cells. Black-Right-Pointing-Pointer CXCR6 reduction was nearly reversed by inhibition of JAK2/STAT3 signaling pathway. Black-Right-Pointing-Pointer CXCL16 alone does not positively regulate osteoclastogenesis. -- Abstract: The receptor activator of nuclear factor-{kappa}B ligand (RANKL), as a member of the tumor necrosis factor (TNF) family, plays an essential role in osteoclast differentiation and function. Chemokines and their receptors have recently been shown to play critical roles in osteoclastogenesis, however, whether CXCL16-CXCR6 plays role in RANKL-mediated osteoclastogenesis is unknown. In this study, we first reported that RANKL decreased CXCR6 in a dose-dependent manner, which may be through deactivation of Akt and STAT3 signaling induced by CXCL16. Interestingly, RANKL-mediated CXCR6 reduction may be associated to the activation of STAT3 by phosphorylation. When STAT3 activation was blocked by JAK2/STAT3 inhibitor AG490, RANKL failed to shut down CXCR6 expression during osteoclastogenesis. However, CXCL16 alone did not augment RANKL-mediated osteoclast differentiation and did not alter RANKL-receptor RANK mRNA expression. These results demonstrate that reduction of CXCL16-CXCR6 is critical in RANKL-mediated osteoclastogenesis, which is mainly through the activation of JAK2/STAT3 signaling. CXCL16-CXCR6 axis may become a novel target for the therapeutic intervention of bone resorbing diseases such as rheumatoid arthritis and osteoporosis.

  12. Esters of 1,3,3,-trimethyl-2-oxabicyclo [2.2.2]octan-6-ols: synthesis, odour evaluation and in vitro preliminary toxicity assays.

    PubMed

    Mariani, E; Neuhoff, C; Bargagna, A; Longobardi, M; Ferro, M; Gelardi, A

    1995-10-01

    Synopsis The synthesis of a series of alkyl and arylesters of 1,3,3,-trimethyl-2-oxabicyclo[2.2.2]octan-6-ols (2-cineolylols) is described. All cineole esters obtained were tested for their olfactive character; the esters derived from aryl acyl chlorides were odourless, while aliphatic esters showed interesting multipurpose aromas. Some of these compounds exhibited fruity, woody, green, pine oil and violet-like notes and some showed aromas interesting for foodstuffs. In vitro toxicity tests were carried out on the cyclopropyl ester of 2-cineolylols, the most promising of these compounds as a potential perfume ingredient. In this study, cultured mouse fibroblast L-929 and human keratinocyte NCTC 2544 cell lines were used. The results obtained with the evaluation of three different physiological end points showed that the tested compound possess much lower cytotoxicity than sodium dodecylsulphate (SDS) used as positive control.

  13. Bis(arene) Actinide Sandwich Complexes, (eta6-C6H3R3)2An: Linear or bent?

    SciTech Connect

    Li, Jun; Bursten, Bruce E.

    1999-11-03

    The syntheses of the sandwich complexes ferrocene, (n5-C5H5)2-Fe, in 1951 and uranocene, (n8-C8H8)2U, in 1968 ushered in the modern eras of organotransition metal and organoactinide chemistry, respectively. Ferrocene and uranocene are examples of linear sandwich complexes, that is, those in which the (ring centroid)-M-(ring centroid) angle (denoted 0) is 180 degrees. In the case of (n5-C5H5)2M chemistry, a number of bent (0 < 180 degrees) complexes are known when M is a main-group or rare-earth element. The explanation for the bent structures of these complexes has been the subject of some debate concerning the relative importance of covalent, electrostatic, and steric interactions.

  14. Photoinduced electron-transfer processes based on novel bipyridine-Ru(II) complex: properties of cis-[Ru(2,2'-bipyridine)2(5,6-bis(3-amidopyridine)-7-oxanorbornene)](PF6)2 and cis-[Ru(2,2'-bipyridine)2(3-aminopyridine)2](PF6)2 complexes.

    PubMed

    Inglez, Simone D; Lima, Francisco C A; Silva, Albérico B F; Simioni, Andreza R; Tedesco, Antônio C; Daniel, Juliana F S; Lima-Neto, Benedito S; Carlos, Rose M

    2007-07-01

    This paper presents the synthesis, MO calculations, and photochemical and photophysical properties of cis-[Ru(bpy)2(3Amdpy2oxaNBE)](PF6)2 (2), where bpy is 2,2'-bipyridine and 3Amdpy2oxaNBE is the novel 5,6-bis(3-amidopyridine)-7-oxanorbornene chelate-ligand (1). Complex 2 is considered in relation to the cis-[Ru(bpy)2(3Amnpy)2](PF6)2 (3) analogous complex, where 3Amnpy is 3-aminopyridine. Complexes 2 and 3 exhibit absorptions near 350 nm and in the 420-500 nm region attributable to a contribution from MLCT transitions (dpi-->bpy and dpi-->L; L=3Amdpy2oxaNBE or 3Amnpy). Whereas complex 3 is photochemically reactive, complex 2 shows luminescence either at 77 K or at room temperature in fluid solution. The emission of 2 assignable as an MLCT (Ru-->bpy) emission is characterized by a long lifetime at room temperature (650 ns in CH3CN and 509 ns in H2O). It is independent of lambdairr, but it is temperature dependent; i.e., it increases as the temperature is lowered. Considering the chelate ring of 1 contributes to the stability of the complex 2 under continuous light irradiation, the difference in the primary photoprocesses of 3 (loss of 3Amnpy) and 2 (luminescence) may be caused by a lowering of the lowest excited state from 3 to 2. The surface crossing to the lowest MC state value of 987 cm-1 (similar to that of [Ru(bpy)3]2+) will be prevented in the case of complex 2, and as a result, efficient 3Amdpy moiety loss cannot occur. The electronic depopulation of the {Ru(bpy)2} unit and population of a bpy* orbital upon excitation are evident by comparing the photophysical properties with those of a [Ru(bpy)3]2+ related complex. Moreover, a reduction of a bpy ligand in the MLCT excited state is indicated by time-resolved spectra that show features typical of bpy*-. The photocatalytic property of 2 is spectroscopically demonstrated by oxidative quenching using either methylviologen2+ or [RuCl(NH3)5]+2 electron-acceptor ions. PMID:17566998

  15. N4-methylation changes the conformation of (3S,6S)-3-alkyl-6-benzylpiperazine-2,5-diones from folded to extended

    NASA Astrophysics Data System (ADS)

    Nakao, Michiyasu; Hiroyama, Yuta; Fukayama, Shintaro; Sano, Shigeki

    2016-07-01

    N4-methylation of (3S,6S)-3-alkyl-6-benzylpiperazine-2,5-diones (S,S)-1a-c was found to change their folded conformation to an extended conformation. Conformational aspects of N1- and/or N4-methylated (S,S)-1a-c were revealed by single crystal X-ray crystallography and 1H NMR spectroscopy.

  16. 2,2-Dimethyl-5-(2,3,4-trimeth-oxy-benzyl-idene)-1,3-dioxane-4,6-dione.

    PubMed

    Zeng, Wu-Lan

    2011-08-01

    The title compound, C(16)H(18)O(7), was prepared by the reaction of 2,2-dimethyl-1,3-dioxane-4,6-dione and 2,3,4-trimeth-oxy-benzaldehyde. The 1,3-dioxane ring is in a slightly distorted boat conformation. The crystal structure is stabilized by weak inter-molecular C-H⋯O hydrogen bonds. PMID:22090981

  17. CB-TE2A(+)·Cl(-)·3H2O: a short intermolecular hydrogen bond between zwitterionic bicyclo[6.6.2]tetraamine macrocycles.

    PubMed

    Jurek, Paul; Reibenspies, Joseph H; Kiefer, Garry E

    2016-02-01

    1,4,8,11-Tetraazabicyclo[6.6.2]hexadecane-4,11-diacetic acid (CB-TE2A) is of much interest in nuclear medicine for its ability to form copper complexes that are kinetically inert, which is beneficial in vivo to minimize the loss of radioactive copper. The structural chemistry of the hydrated HCl salt of CB-TE2A, namely 11-carboxymethyl-1,8-tetraaza-4,11-diazoniabicyclo[6.6.2]hexadecane-4-acetate chloride trihydrate, C16H31N4O4(+)·Cl(-)·3H2O, is described. The compound crystallized as a positively charged zwitterion with a chloride counter-ion. Two of the amine groups in the macrocyclic ring are protonated. Formally, a single negative charge is shared between two of the carboxylic acid groups, while one chloride ion balances the charge. Two intramolecular hydrogen bonds are observed between adjacent pairs of N atoms of the macrocycle. Two intramolecular hydrogen bonds are also observed between the protonated amine groups and the pendant carboxylate groups. A short intermolecular hydrogen bond is observed between two partially negatively charged O atoms on adjacent macrocycles. The result is a one-dimensional polymeric zigzag chain that propagates parallel to the crystallographic a direction. A second intermolecular interaction is a hydrogen-bonding network in the crystallographic b direction. The carbonyl group of one macrocycle is connected through the three water molecules of hydration to the carbonyl group of another macrocycle. PMID:26846499

  18. Magic wavelengths for the 7s1/2-6d3/2,5/2 transitions in Ra+

    NASA Astrophysics Data System (ADS)

    Wu, Xiao-Mei; Li, Cheng-Bin; Tang, Yong-Bo; Shi, Ting-Yun

    2016-09-01

    The dynamic polarizabilities of the 7s and 6d states of Ra+ are calculated using a relativistic core polarization potential method. The magic wavelengths of the 7s1/2-6d3/2,5/2 transitions are identified. Comparing to the common radio-frequency (RF) ion traps, using the laser field at the magic wavelength to trap the ion could suppress the frequency uncertainty caused by the micromotion of the ion, and would not affect the transition frequency measurements. The heating rates of the ion and the powers of the laser for the ion trapping are estimated, which would benefit the possible precision measurements based on all-optical trapped Ra+. Project supported by the National Basic Research Program of China (Grant No. 2012CB821305) and the National Natural Science Foundation of China (Grant Nos. 91336211 and 11504094).

  19. Magic wavelengths for the 7s1/26d3/2,5/2 transitions in Ra+

    NASA Astrophysics Data System (ADS)

    Wu, Xiao-Mei; Li, Cheng-Bin; Tang, Yong-Bo; Shi, Ting-Yun

    2016-09-01

    The dynamic polarizabilities of the 7s and 6d states of Ra+ are calculated using a relativistic core polarization potential method. The magic wavelengths of the 7s1/26d3/2,5/2 transitions are identified. Comparing to the common radio-frequency (RF) ion traps, using the laser field at the magic wavelength to trap the ion could suppress the frequency uncertainty caused by the micromotion of the ion, and would not affect the transition frequency measurements. The heating rates of the ion and the powers of the laser for the ion trapping are estimated, which would benefit the possible precision measurements based on all-optical trapped Ra+. Project supported by the National Basic Research Program of China (Grant No. 2012CB821305) and the National Natural Science Foundation of China (Grant Nos. 91336211 and 11504094).

  20. Antidepressant Potential of 5-HT3 Receptor Antagonist, N-n- propyl-3-ethoxyquinoxaline-2-carboxamide (6n)

    PubMed Central

    Mahesh, R; Bhatt, S; Devadoss, T; Jindal, AK; Gautam, BK; Pandey, DK

    2012-01-01

    The present study was designed to evaluate the antidepressant potential of 5-HT3 receptor antagonist N-n-propyl-3-ethoxyquinoxaline-2-carboxamide (6n). The compound ‘6n’ with optimum log P and pA2 value identified from a series of compounds synthesized in our laboratory was subjected to forced Swim Test (FST) (1, 2, and 4 mg/kg, i.p) and Tail Suspension Test (TST) (1, 2, and 4 mg/kg, i.p.). The compound ‘6n’ significantly reduced the duration of immobility in mice without affecting the baseline locomotion. Moreover, ‘6n’ (2 mg/kg, i.p.) potentiated the 5-hydroxytryptophan (5-HTP)-induced head twitch responses in mice and ‘6n’ at tested dose (1 and 2 mg/kg, i.p.) reversed the reserpine-induced hypothermia in rats. In interaction studies of ‘6n’ with various standard drugs/ligands using FST, ‘6n’ (1 mg/kg, i.p.) potentiated the antidepressant effect of venlafaxine (4 and 8 mg/kg, i.p.) and fluoxetine (10 and 20 mg/kg, i.p.). Additionally, ‘6n’ (1 and 2 mg/kg, i.p.) influenced the effect of harmane (5 mg/ kg, i.p.) as well as reversed the effect of parthenolide (1 mg/kg, i.p.) by reducing the duration of immobility in FST. Furthermore, ‘6n’ (1 mg/kg, i.p.) potentiated the effect of bupropion (10 and 20 mg/kg, i.p.) in TST. Chronic ‘6n’ (1 and 2 mg/kg, i.p.) treatment attenuated the behavioral abnormalities in olfactory bulbectomized rats. In conclusion, these various findings reiterated the antidepressant-like effects of ‘6n’ in behavioral models of depression. PMID:23493308

  1. Investigations on photoluminescence and cathodoluminescence properties of Ca3La6(SiO4)6:Tb3 +, Mn2 +

    NASA Astrophysics Data System (ADS)

    Zhang, Jia; Zhou, Beibei; Wang, Xichen

    2016-08-01

    Tb3 +/Mn2 + activated Ca3La6(SiO4)6 (CLS) phosphors were prepared by solid-state reaction method, and their photoluminescence and cathodoluminescence (CL) properties were investigated. The CLS:Tb3 + sample shows a yellowish green emission under 377 nm excitation, and the excitation spectrum reveals the excitation peaks between 340 and 390 nm can match with the near-ultraviolet LED chip. Excellent thermal stability has been obtained in the CLS:Tb3 + phosphor by studying the temperature dependence of the Tb3 + emission intensity. By introducing Mn2 + into CLS:Tb3 +, tunable emissions are generated due to the efficient energy transfer from Tb3 + to Mn2 +. The CL spectrum of CLS:Tb3 + displays that the characteristic 5D4-7FJ (J = 6 - 3) transitions of Tb3 + are found under electron beam excitation. The above investigation results imply that the CLS:Tb3 +, Mn2 + phosphors could have potential applications on LEDs and FEDs.

  2. Investigations on photoluminescence and cathodoluminescence properties of Ca3La6(SiO4)6:Tb(3+), Mn(2.).

    PubMed

    Zhang, Jia; Zhou, Beibei; Wang, Xichen

    2016-08-01

    Tb(3+)/Mn(2+) activated Ca3La6(SiO4)6 (CLS) phosphors were prepared by solid-state reaction method, and their photoluminescence and cathodoluminescence (CL) properties were investigated. The CLS:Tb(3+) sample shows a yellowish green emission under 377nm excitation, and the excitation spectrum reveals the excitation peaks between 340 and 390nm can match with the near-ultraviolet LED chip. Excellent thermal stability has been obtained in the CLS:Tb(3+) phosphor by studying the temperature dependence of the Tb(3+) emission intensity. By introducing Mn(2+) into CLS:Tb(3+), tunable emissions are generated due to the efficient energy transfer from Tb(3+) to Mn(2+). The CL spectrum of CLS:Tb(3+) displays that the characteristic (5)D4-(7)FJ (J=6-3) transitions of Tb(3+) are found under electron beam excitation. The above investigation results imply that the CLS:Tb(3+), Mn(2+) phosphors could have potential applications on LEDs and FEDs.

  3. Assessment of RELAP/MOD3 using BETHSY 6.2TC 6-inch cold leg side break comparative test

    SciTech Connect

    Chung, Young-Jong; Jeong, Jae-Jun; Chang, Won-Pyo; Kim, Dong-Su

    1996-10-01

    This report presents the results of the RELAP5/MOD3 Version 7j assessment on BETHSY 6.2TC. BETHSY 6.2TC test corresponding to a six inch cold leg break LOCA of the Pressurizer Water Reactor(PWR). The primary objective of the test was to provide reference data of two facilities of different scales (BETHSY and LSTF facility). On the other hand, the present calculation aims at analysis of RELAP5/N4OD3 capability on the small break LOCA simulation, The results of calculation have shown that the RELAP5/MOD3 reasonably predicts occurrences as well as trends of the major phenomena such as primary pressure, timing of loop seal clearing, liquid hold up, etc. However, some disagreements also have been found in the predictions of loop seal clearing, collapsed core water level after loop seal clearing, and accumulator injection behaviors. For better understanding of discrepancies in same predictions, several sensitivity calculations have been performed as well. These include the changes of two-phase discharge coefficient at the break junction and some corrections of the interphase drag term. As result, change of a single parameter has not improved the overall predictions and it has been found that the interphase drag model has still large uncertainties.

  4. Polarization degrees of 3p 2P3/2-3s 2S1/2 transition in O5+(1s 23p) produced in collisions of O6+ with He and H2

    NASA Astrophysics Data System (ADS)

    Zhao, Y. Q.; Liu, L.; Xue, P.; Wang, J. G.; Janev, R. K.

    2010-09-01

    Electron capture processes in collisions of O6+ with ground state He and H2 are investigated using the two-centre atomic orbital close-coupling method. Total and state-selective one-electron capture cross sections are obtained for collision energies between 0.5 and 300 keV/u. The comparison with the available experimental state-selective capture data in the overlapping energy range (0.5-100 keV/u for O6++He and 0.5-8 keV/u for O6++H2) shows a good overall agreement. The polarization degrees of 3p 2P3/2-3s 2S1/2 radiation from O5+(3p 2P3/2) produced in O6++He and O6++H2 collisions are calculated from the magnetic substate-selective cross sections with inclusion of cascade contributions from higher n = 4 and n = 5 states. Good agreement is obtained with the experimental data available in the energy range 3-8 keV/u. Below ~10 keV/u, the polarization degrees of O5+(3p 2P3/2) in both collision systems exhibit an oscillatory structure and above this energy they steadily increase with the increase of collision energy, reaching the values of about 0.37 at 300 keV/u. The energy behaviour of the polarization degree of O5+(3p 2P3/2) in the O6++He collision system is determined almost exclusively by the direct electron capture to 3p0 and 3p1 states of O5+, while in the case of the O6++H2 collision system in the energy region below ~40 keV/u it is strongly affected by the cascade contributions from the 4l states, which are the dominant capture states in this system.

  5. 1s2s2p{sup 2}3s {sup 6}P-1s2p{sup 3}3s {sup 6}S{sup o} Transitions in O IV

    SciTech Connect

    Lin Bin; Berry, H. Gordon; Shibata, Tomohiro; Livingston, A. Eugene; Savukov, Igor; Garnir, Henri-Pierre; Bastin, Thierry; Desesquelles, J.

    2003-06-01

    The energies and lifetimes of doubly excited sextet states of boron-like O IV, F V, and Ne VI are calculated with the multiconfiguration Hartree-Fock approach, including QED and higher-order corrections, and also with the multiconfiguration Dirac-Fock GRASP code. The wavelengths and transition rates of electric-dipole transitions from the inner-shell excited terms 1s2s2p{sup 2}3s {sup 6}P-1s2p{sup 3}3s {sup 6}S{sup o} are investigated by beam-foil spectroscopy in the XUV spectral region. The predicted transition wavelengths agree with the experiment. The higher-order corrections, fine structures, and spectrum with high wavelength resolution are found to be critically important in these comparisons. Nine new lines have been identified. The ground sextet states of boronlike atoms are metastable and well above several ionization levels. These are possible candidates for XUV and soft x-ray lasers.

  6. 47 CFR 15.251 - Operation within the bands 2.9-3.26 GHz, 3.267-3.332 GHz, 3.339-3.3458 GHz, and 3.358-3.6 GHz.

    Code of Federal Regulations, 2014 CFR

    2014-10-01

    ... 47 Telecommunication 1 2014-10-01 2014-10-01 false Operation within the bands 2.9-3.26 GHz, 3.267-3.332 GHz, 3.339-3.3458 GHz, and 3.358-3.6 GHz. 15.251 Section 15.251 Telecommunication FEDERAL COMMUNICATIONS COMMISSION GENERAL RADIO FREQUENCY DEVICES Intentional Radiators Radiated Emission...

  7. 47 CFR 15.251 - Operation within the bands 2.9-3.26 GHz, 3.267-3.332 GHz, 3.339-3.3458 GHz, and 3.358-3.6 GHz.

    Code of Federal Regulations, 2013 CFR

    2013-10-01

    ... 47 Telecommunication 1 2013-10-01 2013-10-01 false Operation within the bands 2.9-3.26 GHz, 3.267-3.332 GHz, 3.339-3.3458 GHz, and 3.358-3.6 GHz. 15.251 Section 15.251 Telecommunication FEDERAL COMMUNICATIONS COMMISSION GENERAL RADIO FREQUENCY DEVICES Intentional Radiators Radiated Emission...

  8. 47 CFR 15.251 - Operation within the bands 2.9-3.26 GHz, 3.267-3.332 GHz, 3.339-3.3458 GHz, and 3.358-3.6 GHz.

    Code of Federal Regulations, 2011 CFR

    2011-10-01

    ... 47 Telecommunication 1 2011-10-01 2011-10-01 false Operation within the bands 2.9-3.26 GHz, 3.267-3.332 GHz, 3.339-3.3458 GHz, and 3.358-3.6 GHz. 15.251 Section 15.251 Telecommunication FEDERAL COMMUNICATIONS COMMISSION GENERAL RADIO FREQUENCY DEVICES Intentional Radiators Radiated Emission...

  9. Theoretical study of isoelectronic molecules: B6H10, 2-CB5H9, 2,3-C2B4H8, 2,3,4-C3B3H7, and 2,3,4,5-C4B2H6.

    PubMed

    Tian, Shan Xi

    2005-07-28

    Isoelectronic molecules regarding B6H10, 2-CB5H9, 2,3-C2B4H8, 2,3,4-C3B3H7, and 2,3,4,5-C4B2H6 are studied by the density functional B3LYP/6-311G(d,p) method and the electron propagator theory in the partial third-order quasiparticale approximation, as well as the extrapolated calculation with the coupled-cluster CCSD(T) theory. The calculated ionization potentials are in good agreement with the experimental data from photoelectron spectroscopy. Valence structures are characterized with natural orbital bond (NBO) theory, exhibiting the multiple three-center two-electron bonds B-H-B, B-B-B, C-B-B, B-C-B, and C-B-C, and chemical bond rearrangements in the cations. PMID:16834005

  10. Hydrogen-bond-directed assemblies of [La(18-crown-6)(H2O)4](BiCl63H2O and [Nd(18-crown-6)(H2O)4](BiCl63.5H2O regulated by different symmetries

    NASA Astrophysics Data System (ADS)

    Zhang, Shi-Yong; Li, Jian; Zeng, Ying; Wen, He-Rui; Du, Zi-Yi

    2016-12-01

    The reactions of La2O3 or Nd2O3 with BiCl3 and 18-crown-6 in the presence of excessive hydrochloric acid afforded two ion-pair compounds, namely [La(18-crown-6)(H2O)4](BiCl63H2O (1) and [Nd(18-crown-6)(H2O)4](BiCl63.5H2O (2). Although these two compounds contain similar building blocks, they exhibit two distinct hydrogen-bonded networks, which are mainly induced by the slightly different geometries of their large-sized cationic [Ln(18-crown-6)(H2O)4]3+ components.

  11. Inhibition of Growth by Combined Treatment with Inhibitors of Lactate Dehydrogenase and either Phenformin or Inhibitors of 6-Phosphofructo-2-kinase/Fructose-2,6-bisphosphatase 3.

    PubMed

    Lea, Michael A; Guzman, Yolanda; Desbordes, Charles

    2016-04-01

    Enhanced glycolysis in cancer cells presents a target for chemotherapy. Previous studies have indicated that proliferation of cancer cells can be inhibited by treatment with phenformin and with an inhibitor of 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB) namely 3-(3-pyridinyl)-1-(4-pyridinyl)-2-propen-1-one (3PO). In the present work, the action of two inhibitors that are effective at lower concentrations than 3PO, namely 1-(3-pyridinyl)-3-(2-quinolinyl)-2-propen-1-one (PQP) and 1-(4-pyridinyl)-3-(2-quinolinyl)-2-propen-1-one (PFK15) were investigated. The inhibitors of lactate dehydrogenase (LDHA) studied in order of half-maximal inhibitory concentrations were methyl 1-hydroxy-6-phenyl-4-(trifluoromethyl)-1H-indole-2-carboxylate (NHI-2) < isosafrole < oxamate. In colonic and bladder cancer cells, additive growth inhibitory effects were seen with the LDHA inhibitors, of which NHI-2 was effective at the lowest concentrations. Growth inhibition was generally greater with PFK15 than with PQP. The increased acidification of the culture medium and glucose uptake caused by phenformin was blocked by combined treatment with PFKFB3 or LDHA inhibitors. The results suggest that combined treatment with phenformin and inhibitors of glycolysis can cause additive inhibition of cell proliferation and may mitigate lactic acidosis caused by phenformin when used as a single agent. PMID:27069123

  12. 40 CFR 721.5260 - 1,3,6-Naphthalenetrisulfonic acid, 7-[[2-[(aminocarbonyl)amino]- 4-[[4-[[2-[2-(ethenylsulfonyl...

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ...,3,6-Naphthalenetrisulfonic acid, 7- - 4- ethyl]amino]- 6-fluoro-1,3,5-triazin-2-yl]amino]phenyl]azo... substance identified as 1,3,6-Naphthalenetrisulfonic acid, 7- -4- ethyl]amino]-6-fluoro-1,3,5-triazin-2-yl... 40 Protection of Environment 32 2013-07-01 2013-07-01 false 1,3,6-Naphthalenetrisulfonic acid,...

  13. 40 CFR 721.5260 - 1,3,6-Naphthalenetrisulfonic acid, 7-[[2-[(aminocarbonyl)amino]- 4-[[4-[[2-[2-(ethenylsulfonyl...

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ...,3,6-Naphthalenetrisulfonic acid, 7- - 4- ethyl]amino]- 6-fluoro-1,3,5-triazin-2-yl]amino]phenyl]azo... substance identified as 1,3,6-Naphthalenetrisulfonic acid, 7- -4- ethyl]amino]-6-fluoro-1,3,5-triazin-2-yl... 40 Protection of Environment 31 2011-07-01 2011-07-01 false 1,3,6-Naphthalenetrisulfonic acid,...

  14. 40 CFR 721.5260 - 1,3,6-Naphthalenetrisulfonic acid, 7-[[2-[(aminocarbonyl)amino]- 4-[[4-[[2-[2-(ethenylsulfonyl...

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ...,3,6-Naphthalenetrisulfonic acid, 7- - 4- ethyl]amino]- 6-fluoro-1,3,5-triazin-2-yl]amino]phenyl]azo... substance identified as 1,3,6-Naphthalenetrisulfonic acid, 7- -4- ethyl]amino]-6-fluoro-1,3,5-triazin-2-yl... 40 Protection of Environment 31 2014-07-01 2014-07-01 false 1,3,6-Naphthalenetrisulfonic acid,...

  15. 40 CFR 721.5260 - 1,3,6-Naphthalenetrisulfonic acid, 7-[[2-[(aminocarbonyl)amino]- 4-[[4-[[2-[2-(ethenylsulfonyl...

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ...,3,6-Naphthalenetrisulfonic acid, 7- - 4- ethyl]amino]- 6-fluoro-1,3,5-triazin-2-yl]amino]phenyl]azo... substance identified as 1,3,6-Naphthalenetrisulfonic acid, 7- -4- ethyl]amino]-6-fluoro-1,3,5-triazin-2-yl... 40 Protection of Environment 30 2010-07-01 2010-07-01 false 1,3,6-Naphthalenetrisulfonic acid,...

  16. 40 CFR 721.5260 - 1,3,6-Naphthalenetrisulfonic acid, 7-[[2-[(aminocarbonyl)amino]- 4-[[4-[[2-[2-(ethenylsulfonyl...

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ...,3,6-Naphthalenetrisulfonic acid, 7- - 4- ethyl]amino]- 6-fluoro-1,3,5-triazin-2-yl]amino]phenyl]azo... substance identified as 1,3,6-Naphthalenetrisulfonic acid, 7- -4- ethyl]amino]-6-fluoro-1,3,5-triazin-2-yl... 40 Protection of Environment 32 2012-07-01 2012-07-01 false 1,3,6-Naphthalenetrisulfonic acid,...

  17. Ion and Neutral Species in C(2)F(6) and CHF(3) Dielectric Etch Discharges

    SciTech Connect

    Hebner, G.; Jayaraman, R.P.; McGrath, R.T.

    1999-01-26

    Relative concentrations of reactive ions, neutral radicals, resist and substrate etch products have been measured in dielectric etch chemistries using an uncollided beam mass spectrometer / ion extractor from Hiden Analytical. Analysis techniques employed include both electron impact ionization and dissociative ionization of neutral gas, and potential bias extraction of positive ions from the reactor discharge volume. Measurements were made in C{sub 2}F{sub 6} and CHF{sub 3} discharges in an inductively coupled plasma (ICP-GEC) research reactor operating with power densities, pressures, gas compositions and wafer materials typical of those found in etch processing tools. Wafer substrates investigated included blanket silicon wafers and silicon wafers with varying amounts of photo-resist coverage of the surface (20%, 80% and 100%). In C{sub 2}F{sub 6} discharges CF{sub 3}{sup +} was consistently the dominant fluorocarbon ion present, in agreement with published cross sections for dissociative ionization [ 1,2.3,4.5,6]. Smaller concentrations of CF+, CF{sub 2}{sup -}, and C{sub 2}F{sub 5}{sup +}, were also observed, though the dissociative ionization production of C{sub 2}F{sub 5}{sup +} was a factor of five smaller than would be expected from published cross section values. The presence of photo-resist, even in small amounts, was found to produce marked changes in the discharge composition. For example in C{sub 2}F{sub 6} discharges, concentrations of SiF{sub x} etch products relative to concentrations of C{sub x}F{sub y} species were notably diminished and larger concentrations of water vapor were observed when resist was present. In CHF{sub 3} discharges, CF{sub 3}{sup +} and CHF{sub 2}{sup +} were found to be the main species present, along with smaller concentrations of CF{sub 2}{sup +}, CF{sup +}, CHF{sup +}, CH{sup +} and F{sup -}.

  18. Total toxicity equivalents emissions of SF6, CHF3, and CCl2F2 decomposed in a RF plasma environment.

    PubMed

    Wang, Ya-Fen; Shih, Minliang; Tsai, Cheng-Hsien; Tsai, Perng-Jy

    2006-03-01

    Sulfur hexafluorine compound (SF6), trifluoromethane (CHF3) and diclorodifluoromethane (CCl2F2) are extensively used in the semiconductor industry. They are global warming gases. Most studies have addressed the effective decomposition of fluorine compounds, rather than the toxicity of decomposed by-products. Hence, the concepts of toxicity equivalents (TEQs) were applied in this work. The results indicated that HF and SiF4 were the two greatest contributors of TEQ to the SF6/H2/Ar plasma system, while F2 and SiF4 were the two greatest contributors to the SF6/O2/Ar system. Additionally, SiF4 and HF were the two greatest contributors of TEQ to both the CHF3/H2/Ar and CHF3/O2/Ar plasma systems. HF and HCl were the two greatest contributors of TEQ to the CCl2F2/H2/Ar plasma system, and Cl2 and COCl2 were the two greatest contributors to the CCl2F2/O2/Ar system. HCl and HF can be recovered using wet scrubbing, which reduces the toxicity of these emission gases. Consequently, the hydrogen-based plasma system was a better alternative for treating gases that contained SF6, CHF3 and CCl2F2 from the TEQs point of view. PMID:16084562

  19. Vladimirivanovite, Na6Ca2[Al6Si6O24](SO4,S3,S2,Cl)2 · H2O, a new mineral of sodalite group

    NASA Astrophysics Data System (ADS)

    Sapozhnikov, A. N.; Kaneva, E. V.; Cherepanov, D. I.; Suvorova, L. F.; Levitsky, V. I.; Ivanova, L. A.; Reznitsky, L. Z.

    2012-12-01

    The results of an examination of vladimirivanovite, a new mineral of the sodalite group, found at the Tultui deposit in the Baikal region are discussed. The mineral occurs in the form of outer rims (0.01-3 mm thick) of lazurite, elongated segregations without faced crystals (0.2 to 3-4 mm in size; less frequently, 4 × 12-15 × 20 mm), and rare veinlets (up to 5 mm) hosted in calciphyre and marble. Vladimirivanovite is irregular and patchy dark blue. The mineral is brittle; on average, the microhardness VHN is 522-604, 575 kg/mm2; and the Mohs hardness is 5.0-5.5. The measured and calculated densities are 2.48(3) and 2.436 g/cm3, respectively. Vladimirivanovite is optically biaxial; 2 V meas = 63(±1)°, 2 V calc = 66.2°; the refractive indices are α = 1.502-1.507 (±0.002), N m = 1.509-1.514 (±0.002), and N g = 1.512-1.517 (±0.002). The chemical composition is as follows, wt %: 32.59 SiO2, 27.39 Al2O3, 7.66 CaO, 17.74 Na2O, 11.37 SO3, 1.94 S, 0.12 Cl, and 1.0 H2O; total is 99.62. The empirical formula calculated based on (Si + Al) = 12 with sulfide sulfur determined from the charge balance is Na6.36Ca1.52(Si6.03Al5.97)Σ12O23.99(SO4)1.58(S3)0.17(S2)0.08 · Cl0.04 · 0.62H2O; the idealized formula is Na6Ca2[Al6Si6O24](SO4,S3,S2,Cl)2 · H2O. The new mineral is orthorhombic, space group Pnaa; the unit-cell dimensions are a = 9.066, b = 12.851, c = 38.558 Å, V = 4492 Å3, and Z = 6. The strongest reflections in the X-ray powder diffraction pattern ( dÅ— I[ hkl]) are: 6.61-5[015], 6.43-11[020, 006], 3.71-100[119, 133], 2.623-30[20.12, 240], 2.273-6[04.12], 2.141-14[159, 13.15], 1.783-9[06.12, 04.18], and 1.606-6[080, 00.24]. The crystal structure has been solved with a single crystal. The mineral was named in memoriam of Vladimir Georgievich Ivanov (1947-2002), Russian mineralogist and geochemist. The type material of the mineral is deposited at the Mineralogical Museum of St. Petersburg State University, St. Petersburg, Russia.

  20. Structural and computational characterization of 4‧,4‧,6‧,6‧-tetrachloro-3-(2-methoxyethyl)-3H,4H-spiro-1,3,2-benzoxaza phosphinine-2,2‧- [1,3,5,2,4,6] triazatriphosphinine

    NASA Astrophysics Data System (ADS)

    Işıklan, Muhammet; Yıldırım, Erdem Kamil; Atiş, Murat; Sonkaya, Ömer; Çoşut, Bünyemin

    2016-08-01

    In this study a new monospirocyclic phosphazene derivative, 4‧,4‧,6‧,6‧-tetrachloro-3-(2-methoxyethyl)-3H,4H-spiro [1,3,2-benzoxazaphosphinine-2,2‧- [1,3,5,2,4,6] triazatriphosphinine] (SP1) was synthesized from the reaction of hexachlorocyclotriphosphazene (N3P3Cl6) with N/O donor-type, 2-{[(2-Metoxyethyl) amino]methyl}phenol. The structural investigations of the compound were verified by elemental analyses, MS, FTIR, 1H, 13C, 31P NMR spectroscopy and the single crystal X-ray diffraction analysis. The structural and spectroscopic data of the molecule in the ground state were calculated by using density functional method (DFT) using 6-311++G (d, p) basis set. The complete assignments of all vibrational modes were performed on the basis of the total energy distributions (TED). Isotropic chemical shifts (31P, 1H and 13C NMR) were calculated using the gauge-invariant atomic orbital (GIAO) method. Theoretical calculations of bond parameters, harmonic vibration frequencies and nuclear magnetic resonance are in good agreement with experimental results. The electrophilic and nucleophilic attack centers in SP1 were predicted with the local softness values (sk+, and sk-) of individual atoms and it is confirmed that P atoms of the PCl2 groups are nucleophilic attack centers.

  1. DETERMINATION OF 3,5,6-TRICHLORO-2-PYRIDINOL (TCP) BY ELISA

    EPA Science Inventory

    A sensitive, competitive enzyme-linked immunosorbent assay (ELISA) for 3,5,6-trichloro-2pyridinol (TCP) has been developed to quantitate parts per billion (ppb) amounts of the analyte in urine. TCP is a major metabolite and environmental degradation product of the insecticide c...

  2. Evaluation of 3- and 6-Hour Courses: Stage 2. Research Report.

    ERIC Educational Resources Information Center

    Kirk, Jenny; Kirk, Gordon

    Stage 2 of an evaluation assessed the impact of changes to the United Kingdom's national funding rules to include 3- and 6-hour information and communications technology (ICT) courses. Fieldwork consisted of a questionnaire to colleges, postal survey of learners, visits to colleges, and analysis of the national student database for 2000-2001.…

  3. 2,3-Dihydro-1,3-benzothiazol-2-iminium monohydrogen sulfate and 2-iminio-2,3-dihydro-1,3-benzothiazole-6-sulfonate: a combined structural and theoretical study.

    PubMed

    Kruszynski, Rafal; Trzesowska-Kruszynska, Agata

    2009-12-01

    The 2-aminobenzothiazole sulfonation intermediate 2,3-dihydro-1,3-benzothiazol-2-iminium monohydrogen sulfate, C(7)H(7)N(2)S(+).HSO(4)(-), (I), and the final product 2-iminio-2,3-dihydro-1,3-benzothiazole-6-sulfonate, C(7)H(6)N(2)O(3)S(2), (II), both have the endocyclic N atom protonated; compound (I) exists as an ion pair and (II) forms a zwitterion. Intermolecular N-H...O and O-H...O hydrogen bonds are seen in both structures, with bonding energy (calculated on the basis of density functional theory) ranging from 1.06 to 14.15 kcal mol(-1). Hydrogen bonding in (I) and (II) creates DDDD and C(8)C(9)C(9) first-level graph sets, respectively. Face-to-face stacking interactions are observed in both (I) and (II), but they are extremely weak.

  4. Omega-3 and omega-6 fatty acids and type 2 diabetes.

    PubMed

    Jeppesen, Charlotte; Schiller, Katja; Schulze, Matthias B

    2013-04-01

    Polyunsaturated fatty acids are of particular interest in the nutritional therapy for diabetes, given their potential role in several pathophysiological processes related to cardiovascular disease. Both omega-3 and omega-6 fatty acids are beneficial for improving lipid profiles in healthy individuals and among type 2 diabetic patients: Supplementation with omega-3 fatty acids lowers triglycerides and VLDL-cholesterol. However, they might also increase LDL-cholesterol. Omega-3 fatty acids are, from the latest evidence, not related to mortality and cardiovascular disease. Similarly, glucose control and hypertension, as well as risk of microvascular complications, seem unaffected by omega-3 supplementation. Most studies involved mainly patients with type 2 diabetes, and future research needs to focus on the type 1 diabetic patient. Also, the role of omega-6 fatty acids remains largely unknown.

  5. Crystallization and preliminary X-ray study of a (2R,3R)-2,3-butanediol dehydrogenase from Bacillus coagulans 2-6

    PubMed Central

    Miao, Xiangzhi; Huang, Xianhui; Zhang, Guofang; Zhao, Xiufang; Zhu, Xianming; Dong, Hui

    2013-01-01

    (2R,3R)-2,3-Butanediol dehydrogenase (R,R-BDH) from Bacillus coagulans 2-6 is a zinc-dependent medium-chain alcohol dehydrogenase. Recombinant R,R-BDH with a His6 tag at the C-terminus was expressed in Escherichia coli BL21 (DE3) cells and purified by Ni2+-chelating affinity and size-exclusion chromatography. Crystals were grown by the hanging-drop vapour-diffusion method at 289 K. The crystallization condition consisted of 8%(v/v) Tacsimate pH 4.6, 18%(w/v) polyethylene glycol 3350. The crystal diffracted to 2.8 Å resolution in the orthorhombic space group P212121, with unit-cell parameters a = 88.35, b = 128.73, c = 131.03 Å. PMID:24100567

  6. Niobium alcoholate clusters with an octahedral arrangement of metal atoms: [K(CH3OH)4]2 [Nb6(OCH3)18] and [Na([18]crown-6)(C2H5OH)2]2 [Nb6(OC2H5)12(NCS)6].

    PubMed

    Flemming, Anke; Köckerling, Martin

    2009-01-01

    Complete exchange: [M(6)X(12)] type cluster compounds with an octahedral M(6) metal atom arrangement, which is completely surrounded by alcoholato ligands, were unknown until now. The first representatives are prepared containing a [Nb(6)(OR)(12)](4+) unit (R = CH(3) or C(2)H(5)). They are accessible at elevated temperatures from strongly basic alcoholate solutions of [Nb(6)Cl(12)](2+)-containing precursors. C gray, H white, K turquoise, Nb blue, O red.

  7. Tricyclic pyrazoles. Part 6. Benzofuro[3,2-c]pyrazole: a versatile architecture for CB2 selective ligands.

    PubMed

    Pinna, Giovanni; Loriga, Giovanni; Lazzari, Paolo; Ruiu, Stefania; Falzoi, Matteo; Frau, Simona; Pau, Amedeo; Murineddu, Gabriele; Asproni, Battistina; Pinna, Gerard A

    2014-07-23

    A new series of 1H-benzofuro[3,2-c]pyrazole-3-carboxamides was synthesized. The novel compounds (15-24) were evaluated for their affinity to CB2 and CB1 cannabinoid receptors. The synthesis of the title compounds takes advantage of the acid-catalysed thermal cyclization of bicyclic hydrazone ethyl 2-(2-(2,4-dichlorophenyl)hydrazono)-2-(6-methyl-3-oxo-2,3-dihydrobenzofuran-2-yl)acetate to tricyclic ethyl 1-(2,4-dichlorophenyl)-6-methyl-1H-benzofuro[3,2-c]pyrazol-3-carboxylate. All the obtained derivatives showed high affinity to CB2 receptors. Moreover, significant selectivity for CB2 over CB1 receptors was highlighted for lead derivatives amongst the novel series. The best binding profiles were determined for homologues bearing monocyclic and bicyclic monoterpenic substituents at the carbamoyl group at 3 position of the pyrazole ring (KiCB2 < 4 nM). In particular, the isopinocampheyl-substituted derivative 22 exhibited the highest selectivity for CB2 receptors with Ki values of 3.7 and 2398 nM for CB2 and CB1 receptors, respectively. Preliminary functional assays evidenced CB2 agonism behaviour for all the assayed novel derivatives.

  8. 5-(4-Fluoro-benzyl-idene)-2,2-dimethyl-1,3-dioxane-4,6-dione.

    PubMed

    Zeng, Wu-Lan

    2010-01-01

    The title compound, C(13)H(11)FO(4), was prepared by the reaction of 2,2-dimethyl-1,3-dioxane-4,6-dione and 4-fluoro-benz-alde-hyde in ethanol. The 1,3-dioxane ring adopts an envelope conformation. The crystal structure is stabilized by weak inter-molecular C-H⋯O hydrogen bonds. PMID:21588707

  9. Metabolism of 1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine by Mitochondrion-targeted Cytochrome P450 2D6

    PubMed Central

    Bajpai, Prachi; Sangar, Michelle C.; Singh, Shilpee; Tang, Weigang; Bansal, Seema; Chowdhury, Goutam; Cheng, Qian; Fang, Ji-Kang; Martin, Martha V.; Guengerich, F. Peter; Avadhani, Narayan G.

    2013-01-01

    1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine (MPTP) is a neurotoxic side product formed in the chemical synthesis of desmethylprodine opioid analgesic, which induces Parkinson disease. Monoamine oxidase B, present in the mitochondrial outer membrane of glial cells, catalyzes the oxidation of MPTP to the toxic 1-methyl-4-phenylpyridinium ion (MPP+), which then targets the dopaminergic neurons causing neuronal death. Here, we demonstrate that mitochondrion-targeted human cytochrome P450 2D6 (CYP2D6), supported by mitochondrial adrenodoxin and adrenodoxin reductase, can efficiently catalyze the metabolism of MPTP to MPP+, as shown with purified enzymes and also in cells expressing mitochondrial CYP2D6. Neuro-2A cells stably expressing predominantly mitochondrion-targeted CYP2D6 were more sensitive to MPTP-mediated mitochondrial respiratory dysfunction and complex I inhibition than cells expressing predominantly endoplasmic reticulum-targeted CYP2D6. Mitochondrial CYP2D6 expressing Neuro-2A cells produced higher levels of reactive oxygen species and showed abnormal mitochondrial structures. MPTP treatment also induced mitochondrial translocation of an autophagic marker, Parkin, and a mitochondrial fission marker, Drp1, in differentiated neurons expressing mitochondrial CYP2D6. MPTP-mediated toxicity in primary dopaminergic neurons was attenuated by CYP2D6 inhibitor, quinidine, and also partly by monoamine oxidase B inhibitors deprenyl and pargyline. These studies show for the first time that dopaminergic neurons expressing mitochondrial CYP2D6 are fully capable of activating the pro-neurotoxin MPTP and inducing neuronal damage, which is effectively prevented by the CYP2D6 inhibitor quinidine. PMID:23258538

  10. Ethyl 4-{2,6-dichloro-4-[3-(2,6-difluoro-benzo-yl)ureido]phen-oxy}butanoate.

    PubMed

    Liu, Yin-Hong; Li, Fang-Shi; Li, Yi; Yu, Da-Sheng; Lu, Chui

    2008-08-09

    The title compound, C(20)H(18)Cl(2)F(2)N(2)O(5), is considered to belong to the fourth generation of insecticides with properties such as high selectivity, low acute toxicity for mammals and high biological activity. An intramolecular N-H⋯O hydrogen bond results in the formation of a six-membered ring. In the crystal structure, intermolecular N-H⋯O and C-H⋯F hydrogen bonds link the molecules.

  11. Interruption of electronically excited Xe dimer formation by the photoassociation of Xe(6s[3/2]2)-Xe(5p6 1S0) thermal collision pairs

    NASA Astrophysics Data System (ADS)

    Galvin, T. C.; Wagner, C. J.; Eden, J. G.

    2016-06-01

    The diatomic collisional intermediate responsible for the formation of an electronically excited molecule by teratomic recombination has been observed in both the spectral and temporal domains by laser spectroscopy. We report experiments demonstrating thermal Xe(6s[3/2]2)-Xe(5p6 1S0) atomic collision pairs to be the immediate precursor to the formation of Xe 2∗ ( a 3 Σu + , A 1 Σu +) by the three body process: Xe∗(6s) + 2Xe ⟶ Xe 2∗ + Xe, where the asterisk denotes an excited electronic state. Photoassociating Xe(6s)-Xe atomic pairs by free ⟵ free transitions of the collision complex interrupts the production of the electronically excited Xe dimer, thereby suppressing Xe2 spontaneous emission in the vacuum ultraviolet (VUV, λ ˜ 172 nm, A 1 Σu + → X 1 Σg +). Intercepting Xe(6s)-Xe pairs before the complex is stabilized by the arrival of the third atom in the teratomic collision process selectively depletes the pair population in a specific Franck-Condon region determined by the probe laser wavelength (λ). Measurements of the variation of VUV emission suppression with λ provide a spectral signature of the [Xe(6s[3/2]2) - Xe(1S0)]∗ complex and map the probe laser wavelength onto the thermal energy (ɛ″) of the incoming collision pairs.

  12. Polychalcogenophosphate flux synthesis of 1D-KInP 2Se 6 and 1D and 3D-NaCrP 2S 6

    NASA Astrophysics Data System (ADS)

    Coste, Servane; Kopnin, Evgeni; Evain, Michel; Jobic, Stéphane; Brec, Raymond; Chondroudis, Konstantinos; Kanatzidis, Mercouri G.

    2002-04-01

    Three new chalcogenophosphates, 1D-KInP 2Se 6 ( I), 1D-NaCrP 2S 6 ( II) and 3D-NaCrP 2S 6 ( III), have been synthesized and their structure determined from single crystal diffraction analysis. ( I) and ( II) crystallize in the monoclinic system (space group P2 1/n, No. 14) with cell parameters a=7.5112(11), b=6.4861(5), c=22.789(2) Å and β=98.912(16)° ( V=1096.9(2) Å 3), Z=4 and R/ Rw( F2)=0.0234/0.0387 (for 900 observed reflections and 92 refined parameters) for ( I) and a=7.0279(5), b=5.8797(2), c=21.2578(14) Å and β=92.110(3)° ( V=877.82(9) Å 3), Z=4 and R/ Rw( F2)=0.0572/0.1151 (for 1455 observed reflections and 92 refined parameters) for ( II). Both materials exhibit 1/ ∞[MP 2Q 6] - chains built upon [MQ 6] octahedra (M=In, Cr; Q=Se, S) sharing edges to define 1/ ∞[MQ 4] 5- zigzag fibers which are capped by tetradentate ethane-like [P 2Q 6] groups. ( III) crystallizes in the orthorhombic system (space group Fdd2, No. 43) with cell parameters a=10.9742(7), b=7.9828(6), c=20.8590(19) Å ( V=1827.3(4) Å 3), Z=8 and R/ Rw=0.0184/0.0378 (for 967 observed reflections and 47 refined parameters), and displays a three-dimensional framework arrangement. Its structure is similar to that of TiP 2S 6 where titanium atoms are substituted for the chromium, the sodium atoms being inserted in the empty tunnels to ensure the charge balance. The exfoliation properties of 1D-NaCrP 2S 6 in polar solvents are reported.

  13. Fragrance material review on 2-cyclohexyl-1,6-heptadien-3-one.

    PubMed

    Scognamiglio, J; Letizia, C S; Api, A M

    2013-12-01

    A toxicologic and dermatologic review of 2-cyclohexyl-1,6-heptadien-3-one when used as a fragrance ingredient is presented. 2-Cyclohexyl-1,6-heptadien-3-one is a member of the fragrance structural group Alkyl Cyclic Ketones. These fragrances can be described as being composed of an alkyl, R1, and various substituted and bicyclic saturated or unsaturated cyclic hydrocarbons, R2, in which one of the rings may include up to 12 carbons. Alternatively, R2 may be a carbon bridge of C2-C4 carbon chain length between the ketone and cyclic hydrocarbon. This review contains a detailed summary of all published and unpublished toxicology and dermatology papers that are related to this individual fragrance ingredient and is not intended as a stand-alone document. Available data for 2-cyclohexyl-1,6-heptadien-3-one were evaluated then summarized and includes physical properties, acute toxicity, skin irritation, mucous membrane (eye) irritation, skin sensitization, phototoxicity, photoallergy, repeated dose, and genotoxicity data. A safety assessment of the entire Alkyl Cyclic Ketones will be published simultaneously with this document; please refer to Belsito et al., 2013 for an overall assessment of the safe use of this material and all Alkyl Cyclic Ketones in fragrances.

  14. Syntheses of 24R,25-dihydroxy-(6,19,19-3H)vitamin D3 and 24R,25-dihydroxy-(6,19,19-2H)vitamin D3

    SciTech Connect

    Yamada, S.; Shimizu, M.; Fukushima, K.; Niimura, K.; Maeda, Y. )

    1989-08-01

    24R,25-Dihydroxy-(6,19,19-3H)vitamin D3 with a specific activity of 54 Ci/mmol and 24R,25-dihydroxy-(6,19,19-2H)vitamin D3 with 2.6 deuterium atoms/mol were synthesized in four steps starting from 24R,25-Dihydroxyvitamin D3 via its sulfur dioxide adduct.

  15. New analysis of the ν6 and 2ν3 bands of methyl iodide (CH3I)

    NASA Astrophysics Data System (ADS)

    Perrin, A.; Haykal, I.; KwabiaTchana, F.; Manceron, L.; Doizi, D.; Ducros, G.

    2016-06-01

    A new rovibrational study of the ν6 band of methyl iodide was conducted to obtain a rather complete line list. A new analysis of line positions was accomplished. The spectrum of this band has been first recorded using the Bruker IFS125HR Fourier transform spectrometer (FTS) at the AILES beamline of the SOLEIL Synchrotron facility and later with the Bruker IFS125HR FTS located at the LISA facility in Créteil. Altogether, about 10,000 lines were assigned for the ν6 and 2ν3 bands up to high quantum numbers (J ⩽ 85 and K ⩽ 20). Because of the large value of the 127I nuclear quadrupole hyperfine constant, a significant portion of these assignments concerns clusters of hyperfine subcomponents, which are easily observable at 11 μm. These infrared data were combined in a least squares fit together with the existing microwave data on rotational transitions within the v6 = 1 and v3 = 2 vibrational states to get the upper state rotational constants and interacting parameters for the v6 = 1 and v3 = 2 states. Due to the high values of quantum numbers achieved during this infrared analysis, the final energy level calculation accounts for aCx (Δℓ = ± 1; ΔK = ± 1) and an α (Δℓ = ∓ 1; ΔK = ± 2) types of Coriolis interactions coupling the v6 = 1 energy levels with those from the v3 = 2 and v2 = 1 states, respectively. On the other hand, it proved unnecessary to update the existing hyperfine parameters for the v6 = 1 and v3 = 2 states.

  16. Unexpected ring-closure products derived from 3-(2-allylanilino)-3-phenylacrylate esters: crystal and molecular structures of 3-acetyl-8-allyl-6-methyl-2-phenylquinolin-4-yl acetate and (2RS)-2,8-dimethyl-4-phenyl-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinolin-6-one.

    PubMed

    Luque, Adriana L; Sanabria, Carlos M; Palma, Alirio; Cobo, Justo; Glidewell, Christopher

    2016-08-01

    The reactions of two 3-(2-allylanilino)-3-phenylacrylate esters with acetic anhydride and with strong acids has revealed a richly diverse reactivity providing a number of unexpected products. Thus, acetylation of ethyl 3-(2-allylanilino)-3-phenylacrylate, (Ia), or ethyl 3-(2-allyl-4-methylanilino)-3-phenylacrylate, (Ib), with acetic anhydride yields not only the expected acetylated esters, (II), as the major products but also the unexpected polysubstituted quinolines 3-acetyl-8-allyl-2-phenylquinolin-4-yl acetate, (IIIa), and 3-acetyl-8-allyl-6-methyl-2-phenylquinolin-4-yl acetate, (IIIb), as minor products. Subsequent reaction of the major product ethyl 2-[(2-allyl-4-methylanilino)(phenyl)methylidene]-3-oxobutanoate, (IIb), with concentrated sulfuric acid did not provide the expected 3-acetylquinoline derivative, but instead two unexpected products, namely ethyl 4-ethyl-2-phenyl-1,4-dihydroquinoline-3-carboxylate, (IV), and ethyl 3-acetyl-4-ethyl-2-phenyl-3,4-dihydroquinoline-3-carboxylate, (V), in yields of 39 and 22%, respectively. The reaction of (Ib) with Eaton's reagent gave both the quinoline (Z)-6-methyl-2-phenyl-8-(prop-1-en-1-yl)quinolin-4(1H)-one, (VI), and the unexpected tricyclic product (2RS)-2,8-dimethyl-4-phenyl-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinolin-6-one, (VII), in yields of 71 and 12%, respectively. The products (II)-(VII) have all been fully characterized spectroscopically and the crystal structures of two of the unexpected products, i.e. (IIIb) (C23H21NO3) and (VII) (C19H17NO), are reported here. The formation of compounds (IV), (V) and (VII) all require an isomerization of the initial allyl substituent, with migration of the C=C double bond from the terminal site to the internal site. In (IIIb), the two acetyl substituents are oriented such that the intramolecular distance between the two carbonyl O atoms is only 3.243 (2) Å, and in (VII), the five-membered ring adopts a twisted half-chair conformation. The molecules of compound (IIIb

  17. Structure of rabbit liver fructose 1,6-bisphosphatase at 2.3 A resolution.

    PubMed

    Weeks, C M; Roszak, A W; Erman, M; Kaiser, R; Jörnvall, H; Ghosh, D

    1999-01-01

    The three-dimensional structure of the R form of rabbit liver fructose 1,6-bisphosphatase (Fru-1,6-Pase; E.C. 3.1.3.11) has been determined by a combination of heavy-atom and molecular-replacement methods. A model, which includes 2394 protein atoms and 86 water molecules, has been refined at 2.3 A resolution to a crystallographic R factor of 0.177. The root-mean-square deviations of bond distances and angles from standard geometry are 0.012 A and 1.7 degrees, respectively. This structural result, in conjunction with recently redetermined amino-acid sequence data, unequivocally establishes that the rabbit liver enzyme is not an aberrant bisphosphatase as once believed, but is indeed homologous to other Fru-1,6-Pases. The root-mean-square deviation of the Calpha atoms in the rabbit liver structure from the homologous atoms in the pig kidney structure complexed with the product, fructose 6-phosphate, is 0.7 A. Fru-1,6-Pases are homotetramers, and the rabbit liver protein crystallizes in space group I222 with one monomer in the asymmetric unit. The structure contains a single endogenous Mg2+ ion coordinated by Glu97, Asp118, Asp121 and Glu280 at the site designated metal site 1 in pig kidney Fru-1,6-Pase R-form complexes. In addition, two sulfate ions, which are found at the positions normally occupied by the 6-phosphate group of the substrate, as well as the phosphate of the allosteric inhibitor AMP appear to provide stability. Met177, which has hydrophobic contacts with the adenine moiety of AMP in pig kidney T-form complexes, is replaced by glycine. Binding of a non-hydrolyzable substrate analog, beta-methyl-fructose 1,6-bisphosphate, at the catalytic site is also examined.

  18. 2-Amino-6-methyl­pyridinium 3-chloro­benzoate

    PubMed Central

    Thanigaimani, Kaliyaperumal; Khalib, Nuridayanti Che; Arshad, Suhana; Razak, Ibrahim Abdul

    2013-01-01

    In the title salt, C6H9N2 +·C7H4ClO2 −, the 3-chloro­benzoate anion shows a whole-mol­ecule disorder over two positions with a refined occupancy ratio of 0.505 (4):0.495 (4). In the crystal, the cations and anions are linked via N—H⋯O hydrogen bonds, forming a centrosymmetric 2 + 2 aggregate with R 2 2(8) and R 4 2(8) ring motifs. The crystal structure also features a π–π stacking inter­action between the pyridinium rings with a centroid–centroid distance of 3.8339 (9) Å. PMID:23476517

  19. 5-(4-Hy-droxy-benzyl-idene)-2,2-dimethyl-1,3-dioxane-4,6-dione.

    PubMed

    Zeng, Wu-Lan

    2010-01-01

    The title compound, C(13)H(12)O(5), was prepared by the reaction of 2,2-dimethyl-1,3-dioxane-4,6-dione and 4-hy-droxy-benz-alde-hyde in ethanol. The 1,3-dioxane ring is in a distorted boat conformation. In the crystal, inversion dimers linked by pairs of O-H⋯O hydrogen bonds generate R(2) (2)(20) rings. PMID:21588666

  20. Determination of protolytic equilibria for methyl 3-azido-6-iodo-2,3,6-trideoxy-α- D- arabino-hexopyranoside by ab initio and spectrophotometric methods

    NASA Astrophysics Data System (ADS)

    Dąbrowska, Aleksandra; Makowski, Mariusz; Jacewicz, Dagmara; Chylewska, Agnieszka; Chmurzyński, Lech

    2008-12-01

    UV absorption spectra of methyl 3-azido-6-iodo-2,3,6-trideoxy-α- D- arabino-hexopyranoside were recorded over a wide pH range. On this basis, a relationship between absorbance and pH was plotted, from which deprotonation equilibrium constants of this compound were determined. Further, quantum-mechanical calculations were performed at the ab initio level both in the gas phase by using the Restricted Hartree Fock (RHF), Møller-Plesset (MP2) methods and under consideration of solvation effects within the Polarizable Continuum Model (PCM), which enabled location of preferred protonation and deprotonation centers of this compound. The results provided the basis for discussion of the influence of substituents in the sugar ring on protolytic equilibria occurring in aqueous solutions of 3-azido-2,3-dideoxy sugars.

  1. Hydrothermal Synthesis and Luminescent Properties of Eu3+ Doped Sr3Al2O6 Phosphor for White LED.

    PubMed

    Li, Xu; Pan, Heng; Tang, Aiwei; Zhang, Jinping; Guan, Li; Su, Hongxin; Dong, Guoyi; Yang, Zhiping; Wang, Huike; Teng, Feng

    2016-04-01

    Eu3+ ions doped Sr3Al2O6 phosphors were successfully synthesized via a hydrothermal method. The precursor was prepared by low temperature hydrothermal method using ammonia as both alkaline source and precipitator. Then the final product was obtained by high temperature sintering. In addition, the structures, morphologies, and luminescent properties of as-prepared products were thoroughly characterized by X-ray powder diffraction (XRD), Scanning electron microscopy (SEM), Fluorescence spectroscopy (PL). XRD shown a single phase Sr3Al2O6 prepared by a facile hydrothermal method at 250 °C for 10 h. In the PL spectra of as-prepared samples, the optimal value of Eu3+ concentration is 2 mol%. From the fluorescent spectra, the emission peaks of Sr3Al2O6: Eul+ phosphors are centered at around 591 nm, and the excitation peaks are centered at around 233 nm, 323 nm, 394 nm, and 468 nm, respectively, which were assigned to the characteristic transition of Eu3+ ions. The influence of ammonia, and the synthesis temperature on the luminescent properties of Sr3Al206: Eu3+ phosphors were studied in detail. The alkaline earth aluminates luminescent materials activated by rare earth ions have good prospects in the field of new-generation light sources. PMID:27451652

  2. Facile synthesis of Bi2WO6/Bi2O3-loaded polyurethane sponge with enhanced visible light photocatalytic activity

    NASA Astrophysics Data System (ADS)

    Zhang, Fengjun; Wang, Zhi; Wang, Tianye; Jia, Liwei; Wang, Chao; Zhang, Shengyu

    2016-03-01

    In this study, Bi2WO6/Bi2O3-loaded polyurethane sponge composite photocatalyst was successfully synthesized via a facile two-step approach. The composite was characterized by X-ray diffraction, ultraviolet-visible diffuse reflectance, and scanning electron microscopy. The Bi2WO6/Bi2O3 photocatalyst was successfully loaded on polyurethane sponge and the composite displayed enhanced absorption in the ultraviolet-to-visible light region. Furthermore, the composite exhibited enhanced photocatalytic activity and reusability towards the degradation of rhodamine B (RhB) under visible light. This work demonstrates a facile method for synthesizing Bi2WO6/Bi2O3-loaded polyurethane sponge with enhanced photocatalytic activity and easy immobilization of the photocatalyst for application in environmental purification.

  3. Comparison of Paeoniflorin and Albiflorin on Human CYP3A4 and CYP2D6

    PubMed Central

    Gao, Li-Na; Zhang, Ye; Cui, Yuan-Lu; Akinyi, Olunga Mary

    2015-01-01

    Peony (Paeonia lactiflora Pall-) is a plant medicine and a functional food ingredient with wide application for more than 2000 years. It can be coadministrated with many other drugs, composed of traditional Chinese medicine compound such as shaoyao-gancao decoction. In order to explore the efficacy and safety of peony, effects of paeoniflorin and albiflorin (the principal components of peony) on cytochrome P450 (CYP) 3A4 and CYP2D6 were analyzed in human hepatoma HepG2 cells and evaluated from the level of recombinant CYP enzymes in vitro. The findings indicated that albiflorin possessed stronger regulation on the mRNA expression of CYP3A4 and CYP2D6 than paeoniflorin. For the protein level of CYP3A4, albiflorin showed significant induction or inhibition with the concentration increasing from 10−7 M to 10−5 M, but no remarkable variation was observed in paeoniflorin-treated group. Enzyme activity assay implied that both paeoniflorin and albiflorin could regulate CYP3A4 and CYP2D6 with varying degrees. The results showed that albiflorin should be given more attention because it may play a vital role on the overall efficacy of peony. The whole behavior of both paeoniflorin and albiflorin should be focused on ensuring the rationality and effectiveness of clinical application. PMID:26089940

  4. Comparison of Paeoniflorin and Albiflorin on Human CYP3A4 and CYP2D6.

    PubMed

    Gao, Li-Na; Zhang, Ye; Cui, Yuan-Lu; Akinyi, Olunga Mary

    2015-01-01

    Peony (Paeonia lactiflora Pall-) is a plant medicine and a functional food ingredient with wide application for more than 2000 years. It can be coadministrated with many other drugs, composed of traditional Chinese medicine compound such as shaoyao-gancao decoction. In order to explore the efficacy and safety of peony, effects of paeoniflorin and albiflorin (the principal components of peony) on cytochrome P450 (CYP) 3A4 and CYP2D6 were analyzed in human hepatoma HepG2 cells and evaluated from the level of recombinant CYP enzymes in vitro. The findings indicated that albiflorin possessed stronger regulation on the mRNA expression of CYP3A4 and CYP2D6 than paeoniflorin. For the protein level of CYP3A4, albiflorin showed significant induction or inhibition with the concentration increasing from 10(-7) M to 10(-5) M, but no remarkable variation was observed in paeoniflorin-treated group. Enzyme activity assay implied that both paeoniflorin and albiflorin could regulate CYP3A4 and CYP2D6 with varying degrees. The results showed that albiflorin should be given more attention because it may play a vital role on the overall efficacy of peony. The whole behavior of both paeoniflorin and albiflorin should be focused on ensuring the rationality and effectiveness of clinical application. PMID:26089940

  5. Syntheses, structures and luminescence for zinc coordination polymers based on a multifunctional 4‧-(3-carboxyphenyl)- 3,2‧:6‧,3″-terpyridine ligand

    NASA Astrophysics Data System (ADS)

    Cheng, Yue; Yang, Meng-Lin; Hu, Huai-Ming; Xu, Bing; Wang, Xiaofang; Xue, Ganglin

    2016-07-01

    Six new coordination polymers, [ZnLCl]n(1), [ZnL2]n·2nH2O (2), [Zn2L(o-bdc)(OH)]n·0.5nH2O (3), [Zn2L(m-bdc)(OH)]n·nH2O (4), [Zn2L2(p-bdc) (H2O)2]n·nH2O (5), [Zn2L(1,2,4-btc)(H2O)]n(6), (HL=4‧-(3-carboxyphenyl)- 3,2‧:6‧,3″-terpyridine, H2(o-bdc)= benzene-1,2-dicarboxylic acid, H2(m-bdc)= benzene-1,3-dicarboxylic acid, H2(p-bdc)= benzene-1,4-dicarboxylic acid, H3(1,2,4-btc)= benzene-1,2,4-tricarboxylic acid) have been synthesized under the hydrothermal conditions. Compound 1 displays a 3-connected 2D network structure with point symbol of {82.10}. Compound 2 exhibits 1D infinite loop chain structure. Compound 3 possesses a (3,8)-connected 3D framework composed of tetranuclear units with point symbol of {43}2{46.618.84}. Compound 4 features a typical 2D hcb network based on tetranuclear zinc(II) units with point symbol of {44.62}. Compound 5 presents a classical two-fold penetration sql network with point symbol of {63}. Compound 6 can be seen as a (3,3,6)-connected 3D net with point symbol of {42.64.89}{42.6}{63}. The thermal stability and luminescent properties of compounds 1-6 in the solid state are discussed in detail.

  6. 3d electron transitions in Co- and Ni-doped MgSO3·6H2O

    NASA Astrophysics Data System (ADS)

    Petkova, P.; Bunzarov, Zh; Iliev, I.; Dimov, T.; Tzoukrovsky, Y.

    2012-05-01

    Absorption spectra of magnesium sulfite hexahydrate (MgSO3·6H2O), doped with Co and Ni, have been studied in the spectral region 1.46-3.1 eV. Investigations have been carried out with linear polarized light E||c, E⊥c (c is the optical axis of MgSO3·6H2O) that propagates in the (1210) direction. The Co structure manifests in the spectral region 2.06-3.1 eV and the Ni structures manifest in the spectral region 1.46-2.26 eV. The peculiarities of the Jahn-Teller effect and spin-orbit interaction with respect to the impurity ions in the crystal lattice of MgSO3·6H2O are analyzed and discussed. The electron transitions in Co2+ and Ni2+ ions are determined for E||c, E⊥c. The crystal field parameter Dq and Racah parameters B and C are also calculated.

  7. Design and synthesis of 3,5-diarylpiperidin-2,6-diones as anticonvulsant agents.

    PubMed

    Babu, Mariappan; Pitchumani, Kasi; Ramesh, Penugonda

    2012-01-15

    The present Letter describes a one-pot multi-component method that allows the efficient and mild preparation of 3,5-diphenylpiperidin-2,6-dione and a new series of 3,5-diarylpiperidin-2,6-dione derivatives from ethyl 2-arylacetates, formaldehyde and ammonia/aliphatic/aromatic amines. The structures of the compounds were elucidated by IR, NMR spectroscopic data and microanalyses. The anticonvulsant activities of these compounds were evaluated by maximal electroshock seizure test and were also evaluated for motor impairment. Among the synthesized compounds, 5a, 5b, 5d, and 5e could be considered potentially the most useful and safe therapeutic compound and 5g, 5i, 5j, 5m, and 5o exhibit potent activities. PMID:22189139

  8. Paramagnetism in the kagome compounds (Zn ,Mg ,Cd ) Cu3(OH) 6Cl2

    NASA Astrophysics Data System (ADS)

    Iqbal, Yasir; Jeschke, Harald O.; Reuther, Johannes; Valentí, Roser; Mazin, I. I.; Greiter, Martin; Thomale, Ronny

    2015-12-01

    Frustrated magnetism on the kagome lattice has been a fertile ground for rich and fascinating physics, ranging from experimental evidence of a spin liquid to theoretical predictions of exotic superconductivity. Among experimentally realized spin-1/2 kagome magnets, herbertsmithite, kapellasite, and haydeeite [(Zn ,Mg ) Cu3(OH) 6Cl2] are all well described by a three-parameter Heisenberg model, but they exhibit distinctly different physics. We address the problem using a pseudofermion functional renormalization-group approach and analyze the low-energy physics in the experimentally accessible parameter range. Our analysis places kapellasite and haydeeite near the boundaries between magnetically ordered and disordered phases, implying that slight modifications could dramatically affect their magnetic properties. Inspired by this, we perform ab initio density functional theory calculations of (Zn,Mg,Cd ) Cu3 (OH) 6Cl2 at various pressures. Our results suggest that by varying pressure and composition one can traverse a paramagnetic regime between different magnetically ordered phases.

  9. Heterolysis of H2 Across a Classical Lewis Pair, 2,6-Lutidine⋅BCl3 : Synthesis, Characterization, and Mechanism.

    PubMed

    Ginovska, Bojana; Autrey, Tom; Parab, Kshitij; Bowden, Mark E; Potter, Robert G; Camaioni, Donald M

    2015-10-26

    We report that 2,6-lutidine⋅trichloroborane (Lut⋅BCl3 ) reacts with H2 in toluene, bromobenzene, dichloromethane, and Lut solvents producing the neutral hydride, Lut⋅BHCl2 . The mechanism was modeled with density functional theory, and energies of stationary states were calculated at the G3(MP2)B3 level of theory. Lut⋅BCl3 was calculated to react with H2 and form the ion pair, [LutH(+) ][HBCl3 (-) ], with a barrier of ΔH(≠) =24.7 kcal mol(-1) (ΔG(≠) =29.8 kcal mol(-1) ). Metathesis with a second molecule of Lut⋅BCl3 produced Lut⋅BHCl2 and [LutH(+) ][BCl4 (-) ]. The overall reaction is exothermic by 6.0 kcal mol(-1) (Δr G°=-1.1). Alternate pathways were explored involving the borenium cation (LutBCl2 (+) ) and the four-membered boracycle [(CH2 {NC5 H3 Me})BCl2 ]. Barriers for addition of H2 across the Lut/LutBCl2 (+) pair and the boracycle BC bond are substantially higher (ΔG(≠) =42.1 and 49.4 kcal mol(-1) , respectively), such that these pathways are excluded. The barrier for addition of H2 to the boracycle BN bond is comparable (ΔH(≠) =28.5 and ΔG(≠) =32 kcal mol(-1) ). Conversion of the intermediate 2-(BHCl2 CH2 )-6-Me(C5 H3 NH) to Lut⋅BHCl2 may occur by intermolecular steps involving proton/hydride transfers to Lut/BCl3 . Intramolecular protodeboronation, which could form Lut⋅BHCl2 directly, is prohibited by a high barrier (ΔH(≠) =52, ΔG(≠) =51 kcal mol(-1) ). PMID:26493883

  10. Universal Heat Conduction in YBa2Cu3O6.9

    NASA Astrophysics Data System (ADS)

    Taillefer, Louis; Lussier, Benoit; Gagnon, Robert; Behnia, Kamran; Aubin, Hervé

    1997-07-01

    The thermal conductivity of YBa2Cu3O6.9 was measured at low temperatures in untwinned single crystals with concentrations of Zn impurities from 0% to 3% of Cu. A linear term κ0/T = 0.19 mW K-2 cm-1 is clearly resolved as T-->0, and found to be virtually independent of Zn concentration. The existence of this residual normal fluid strongly validates the basic theory of transport in unconventional superconductors. Moreover, the observed universal behavior is in quantitative agreement with calculations for a gap function of d-wave symmetry.

  11. Strong H(2) binding and selective gas adsorption within the microporous coordination solid Mg(3)(O(2)C-C(10)H(6)-CO(2))(3).

    PubMed

    Dinca, Mircea; Long, Jeffrey R

    2005-07-01

    The synthesis of Mg3(NDC)3(DEF)4 (NDC = 2,6-naphthalenedicarboxylate, DEF = N,N-diethylformamide, 1), the first porous metal-organic framework solid incorporating Mg2+ ions, is reported. Its structure consists of linear Mg3 units linked via NDC bridges to form a three-dimensional framework, featuring one-dimensional channels filled with DEF molecules. Significantly, its framework is fully analogous to that observed within Zn3(NDC)3(CH3OH)2.2DMF.H2O (2), demonstrating that Mg2+ ions can directly substitute for the heavier Zn2+ ions. Compound 1 is readily desolvated by heating at 190 degrees C to give the microporous solid Mg3(NDC)3, exhibiting a BET surface area of 190 m2/g. Adsorption isotherms measured at 77 and 87 K indicate high H2 adsorption enthalpies in the range 7.0-9.5 kJ/mol, depending on the degree of loading. In addition, the material displays selective adsorption of H2 or O2 over N2 or CO, suggesting possible applications in gas separation technologies.

  12. Low Temperature Hysteretic Behavior of the Interpenetrating 3-D Network Structured [Ru2(O2CMe)4]3[Fe(CN)6] Magnet

    SciTech Connect

    Haque, F.; Del barco, Enrique; Fishman, Randy Scott; Miller, Joel S.

    2013-01-01

    The low temperature hysteretic behavior between 40 mK and 4.8 K was obtained for [Ru2(O2CMe)4]3[Fe(CN)6]. The unusual constricted hysteretic behavior reported for isomorphous [Ru2(O2CMe)4]3[Cr(CN)6] was not observed. Instead, the [Ru2(O2CMe)4]3-[Fe(CN)6] exhibits a single hysteresis loop and a temperature dependence of the coercivity atypical for a ferrimagnetic ordering transition. The coercive field, constant below ~0.3 K (1.06 kOe), shows a rapid initial decrease below 1 K, to continue decreasing at a slower rate up to at least 4.8 K. In contrast to [Ru2(O2CMe)4]3[Cr(CN)6] which has antiferromagnetic coupling of the ferrimagnetic lattices, due to the reduced spin on the [FeIII(CN)6]3-, [Ru2(O2CMe)4]3[Fe(CN)6] ferromagnetic coupling of the ferrimagnetic lattices dominates for [Ru2(O2CMe)4]3[Fe(CN)6].

  13. Crystal structure of [Co(NH3)6][Co(CO)4]2

    PubMed Central

    Müller, Thomas G.; Kraus, Florian

    2015-01-01

    Hexaamminecobalt(II) bis­[tetra­carbonyl­cobaltate(-I)], [Co(NH3)6][Co(CO)4]2, was synthesized by reaction of liquid ammonia with Co2(CO)8. The CoII atom is coordinated by six ammine ligands. The resulting polyhedron, the hexa­amminecobalt(II) cation, exhibits point group symmetry -3. The Co-I atom is coordinated by four carbonyl ligands, leading to a tetra­carbonyl­cobaltate(−I) anion in the shape of a slightly distorted tetra­hedron, with point group symmetry 3. The crystal structure is related to that of high-pressure BaC2 (space group R-3m), with the [Co(NH3)6]2+ cations replacing the Ba sites and the [Co(CO)4]− anions replacing the C sites. N—H⋯O hydrogen bonds between cations and anions stabilize the structural set-up in the title compound. PMID:26594524

  14. Rubidium 2,4,6-trioxo-1,3-diazinan-5-ide-1,3-diazinane-2,4,6-trione-water (1/1/1).

    PubMed

    Gryl, Marlena; Stadnicka, Katarzyna

    2011-05-01

    The asymmetric unit of the title compound, Rb(+)·C(4)H(3)N(2)O(3) (-)·C(4)H(4)N(2)O(3)·H(2)O, consists of one rubidium cation, a barbituric acid mol-ecule, a barbiturate anion and one water mol-ecule. The rubidium ion has seven close-contact inter-actions with O atoms, with Rb⋯O distances ranging from 2.8594 (16) to 3.2641 (14) Å. These seven O atoms together with an eighth O atom at 3.492 (2) Å away from Rb form a distorted polyhedron with shape inter-mediate between an anti-prism and a dodeca-hedron. The Rb(+) ions connect layers built of organic components and water mol-ecules linked via N-H⋯O and O-H⋯O hydrogen bonds. PMID:21754300

  15. Synthesis and crystal structure of 6-fluoro-3-hydroxypyrazine-2-carboxamide.

    PubMed

    Shi, Fangyuan; Li, Zongtao; Kong, Lingjin; Xie, Yuanchao; Zhang, Tao; Xu, Wenfang

    2014-06-01

    As a RNA polymerase inhibitor, 6-fluoro-3-hydroxypyrazine-2-carboxamide commercially named favipiravir has been proved to have potent inhibitory activity against RNA viruses in vitro and in vivo. A four-step synthesis of the compound is described in this article, amidation, nitrification, reduction and fluorination with an overall yield of about 8%. In addition, we reported the crystal structure of the title compound. The molecule is almost planar and the intramolecular O-H(•••)O hydrogen bond makes a 6-member ring. In the crystal, molecules are packing governed by both hydrogen bonds and stacking interactions.

  16. Volumetric Properties of the Mixture Dimethyl sulfoxide C2H6OS + C3H6O3 Dimethyl carbonate (VMSD1212, LB5136_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 Dimethyl sulfoxide C2H6OS + C3H6O3 Dimethyl carbonate (VMSD1212, LB5136_V)' providing data by calculation of molar excess volume from low-pressure density measurements at variable mole fraction and constant temperature.

  17. Heat of Mixing and Solution of Ethanol C2H6O + C3H6O3 Dimethyl carbonate (HMSD1121, LB4328_H)

    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 'heat of Mixing and Solution of Ethanol C2H6O + C3H6O3 Dimethyl carbonate (HMSD1121, LB4328_H)' providing data from direct calorimetric measurement of molar excess enthalpy at variable mole fraction and constant pressure and temperature.

  18. Heat of Mixing and Solution of Dimethyl sulfoxide C2H6OS + C3H6O3 Dimethyl carbonate (HMSD1111, LB4314_H)

    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 'heat of Mixing and Solution of Dimethyl sulfoxide C2H6OS + C3H6O3 Dimethyl carbonate (HMSD1111, LB4314_H)' providing data from direct low-pressure calorimetric measurement of molar excess enthalpy at variable mole fraction and constant temperature.

  19. Volumetric Properties of the Mixture Dimethyl sulfoxide C2H6OS + C3H6O3 Dimethyl carbonate (VMSD1111, LB5133_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 Dimethyl sulfoxide C2H6OS + C3H6O3 Dimethyl carbonate (VMSD1111, LB5133_V)' providing data from direct low-pressure measurement of mass density at variable mole fraction and constant temperature, in the single-phase region(s).

  20. Spectral studies of copper(II) complexes of 6-(3-thienyl) pyridine-2-thiosemicarbazone

    SciTech Connect

    Mahjoub, Omima Abdalla; Farina, Yang

    2014-09-03

    Two novel copper(II) complexes [Cu(HL)Cl]Cl.H{sub 2}O (1) and [Cu(L)NO{sub 3}]Ðœ‡H{sub 2}O (2) of the three NNS donor thiosemicarbazone ligand 6-(3-thienyl) pyridine-2-thiosemicarbazone have been synthesized. The ligand and its copper(II) complexes were characterized by elemental analysis (C, H, N, and S), FT-IR, UV-visible, magnetic susceptibility and molar conductance. The thiosemicarbazone is present either as the thione form in complex 1 or as thiol form in complex 2 and is coordinated to copper(II) atom via the pyridine nitrogen atom, the azomethine nitrogen atom and the sulfur atom. The physicochemical and spectral data suggest square planar geometry for copper(II) atoms.

  1. Spin-state crossover in multiferroic Ca3Co2-xMnxO6

    NASA Astrophysics Data System (ADS)

    Flint, R.; Yi, H.-T.; Chandra, P.; Cheong, S.-W.; Kiryukhin, V.

    2010-03-01

    Ca3Co2-xMnxO6 (x˜0.96) is a multiferroic with spin-chains of alternating Co2+ and Mn4+ ions. The spin state of Co2+ remains unresolved due to a discrepancy between high-temperature x-ray absorption (S=(3)/(2)) and low-temperature neutron (S=(1)/(2)) measurements. Using a combination of magnetic modeling and crystal-field analysis, we show that the existing low temperature data cannot be reconciled within a high spin scenario by invoking spin-orbit or Jahn-Teller distortions. To unify the experimental results, we propose a spin-state crossover with specific experimental predictions.

  2. Child Proportional Scaling: Is 1/3 = 2/6 = 3/9 = 4/12?

    ERIC Educational Resources Information Center

    Boyer, Ty W.; Levine, Susan C.

    2012-01-01

    The current experiments examined the role of scale factor in children's proportional reasoning. Experiment 1 used a choice task and Experiment 2 used a production task to examine the abilities of kindergartners through fourth-graders to match equivalent, visually depicted proportional relations. The findings of both experiments show that accuracy…

  3. p21-Activated kinase 6 (PAK6) inhibits prostate cancer growth via phosphorylation of androgen receptor and tumorigenic E3 ligase murine double minute-2 (Mdm2).

    PubMed

    Liu, Tong; Li, Yang; Gu, Hui; Zhu, Ge; Li, Jiabin; Cao, Liu; Li, Feng

    2013-02-01

    The androgen receptor (AR) signaling pathway plays a crucial role in the development and growth of prostate malignancies. Regulation of AR homeostasis in prostate tumorigenesis has not yet been fully characterized. In this study, we demonstrate that p21-activated kinase 6 (PAK6) inhibits prostate tumorigenesis by regulating AR homeostasis. First, we demonstrated that in normal prostate epithelium, AR co-localizes with PAK6 in the cytoplasm and translocates into the nucleus in malignant prostate. Furthermore, AR phosphorylation at Ser-578 by PAK6 promotes AR-E3 ligase murine double minute-2 (Mdm2) association, causing AR degradation upon androgen stimuli. We also showed that PAK6 phosphorylates Mdm2 on Thr-158 and Ser-186, which is critical for AR ubiquitin-mediated degradation. Moreover, we found that Thr-158 collaborates with Ser-186 for AR-Mdm2 association and AR ubiquitin-mediated degradation as it facilitates PAK6-mediated AR homeostasis. PAK6 knockdown promotes prostate tumor growth in vivo. Interestingly, we found a strong inverse correlation between PAK6 and AR expression in the cytoplasm of prostate cancer cells. These observations indicate that PAK6 may be important for the maintenance of androgen-induced AR signaling homeostasis and in prostate malignancy, as well as being a possible new therapeutic target for AR-positive and hormone-sensitive prostate cancer.

  4. VUV spectroscopy of complex fluoride systems Na0.4(Y1-xREx)0.6F2.2 (RE3+ = Nd3+, Tm3+)

    NASA Astrophysics Data System (ADS)

    Makhov, V. N.; Uvarova, T. V.; Kirm, M.; Vielhauer, S.

    2016-05-01

    Emission and excitation spectra as well as luminescence decay kinetics of complex non-stoichiometric fluoride crystals Na0.4(Y1-xNdx)0.6F2.2 (x = 0.005, 0.05, 0.2, 1) and Na0.4(Y1-xTmx)0.6F2.2 (x = 0.0005, 0.01, 0.05, 0.1) have been studied in the VUV spectral range at liquid-helium (T ∼ 10 K) temperatures. It has been shown that these crystals show intense broad-band VUV luminescence due to the interconfiguration 5d-4f transitions in Nd3+ and Tm3+ ions. Remarkable concentration quenching is observed for Nd3+ 5d-4f luminescence whereas fast (spin-allowed) 5d-4f luminescence of Tm3+ shows no concentration quenching for the studied doping level up to 10%. The spin-allowed 5d-4f luminescence of Tm3+ in these crystals was found to be rather weak compared to spin-forbidden 5d-4f luminescence because of efficient nonradiative relaxation from higher-energy 5d states of Tm3+ to the lowest-energy 5d level responsible for spin-forbidden 5d-4f luminescence. The studied fluoride systems can be considered as promising active media for the development of VUV solid state lasers with optical pumping.

  5. Spot test for 1,3,5-triamino-2,4,6-trinitrobenzene, TATB

    DOEpatents

    Harris, Betty W.

    1986-01-01

    A simple, sensitive and specific spot test for 1,3,5-triamino-2,4,6-trinitrobenzene, TATB, is described. Upon the application of the composition of matter of the present invention to samples containing in excess of 0.1 mg of this explosive, a bright orange color results. Interfering species such as TNT and Tetryl can be removed by first treating the sample with a solvent which does not dissolve much of the TATB, but readily dissolves these explosives.

  6. Spot test for 1,3,5-triamino-2,4,6-trinitrobenzene, TATB

    DOEpatents

    Harris, B.W.

    1984-11-29

    A simple, sensitive and specific spot test for 1,3,5-triamino-2,4,6-trinitrobenzene, TATB, is described. Upon the application of the composition of matter of the subject invention to samples containing in excess of 0.1 mg of this explosive, a bright orange color results. Interfering species such as TNT and Tetryl can be removed by first treating the sample with a solvent which does not dissolve the TATB, but readily dissolves these interfering explosives.

  7. Thermal reactions of uranium metal, UO 2, U 3O 8, UF 4, and UO 2F 2 with NF 3 to produce UF 6

    NASA Astrophysics Data System (ADS)

    McNamara, Bruce; Scheele, Randall; Kozelisky, Anne; Edwards, Matthew

    2009-11-01

    This paper demonstrates that NF 3 fluorinates uranium metal, UO 2, UF 4, UO 3, U 3O 8, and UO 2F 2·2H 2O to produce the volatile UF 6 at temperatures between 100 and 550 °C. Thermogravimetric and differential thermal analysis reaction profiles are described that reflect changes in the uranium fluorination/oxidation state, physiochemical effects, and instances of discrete chemical speciation. Large differences in the onset temperatures for each system investigated implicate changes in mode of the NF 3 gas-solid surface interaction. These studies also demonstrate that NF 3 is a potential replacement fluorinating agent in the existing nuclear fuel cycle and in actinide volatility reprocessing.

  8. Substitution effects on nonlinear optical activity of (X-methylphenyl)-5-nitro-6-amino-3-pyridinecarboxmide (X=2,3,4,5,6): A DFT approach

    NASA Astrophysics Data System (ADS)

    Premkumar, S.; Asath, R. Mohamed; Rekha, T. N.; Jawahar, A.; Mathavan, T.; Benial, A. Milton Franklin

    2016-05-01

    The substitution effects on the first order hyperpolarizability value of (X-methylphenyl)-5-nitro-6-amino-3-pyridinecarboxmide (X-MPNAPC),{X=2,3,4,5,6}molecule was calculated with the aid of density functional theory calculations. The optimized molecular structure of urea and (X-methylphenyl)-5-nitro-6-amino-3-pyridinecarboxmide (X-MPNAPC), {X=2,3,4,5,6} were predicted by the DFT/B3LYP method with cc-pVTZ basis set. The higher first order hyperpolarizability values were obtained for all molecules compared with the urea, which confirm that the higher nonlinear optical activity of the molecules. The frontier molecular orbitals (FMOs) analysis was carried out and their related molecular properties were calculated. The higher first order hyperpolarizability value was obtained for 4-MPNAPC molecule compared with other molecules, which indicates that the lower energy gap and extended π-conjugated bridge between the donor and acceptor group leads to the higher NLO activity of the molecule. Hence, this present investigation paves the way for designing the new organic NLO materials.

  9. Activation of phosphatidylinositol 3-kinase is required for transcriptional activity of F-type 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase: assessment of the role of protein kinase B and p70 S6 kinase.

    PubMed Central

    Fernández de Mattos , S; de los Pinos E, E; Joaquin, M; Tauler, A

    2000-01-01

    Previous studies have demonstrated that the F isoform of6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase(6PF2K/Fru-2,6-BPase) is transcriptionally regulated by growth factors. The aim of this study was to investigate the importance of the phosphatidylinositol 3-kinase (PI 3-kinase) pathway in the regulation of 6PF2K/Fru-2,6-BPase gene expression. We have completed studies using chemical inhibitors and expression vectors for the proteins involved in this signalling cascade. Treatment of cells with LY 294002, an inhibitor of PI 3-kinase, blocked the epidermal growth factor (EGF)-dependent stimulation of 6PF2K/Fru-2,6-BPase gene transcription. Transient transfection of a constitutively active PI 3-kinase was sufficient to activate transcription from the F-type 6PF2K/Fru-2,6-BPase promoter. In contrast, co-transfection with a dominant-negative form of PI 3-kinase completely abrogated the stimulation by EGF, and down-regulated the basal promoter activity. In an attempt to determine downstream proteins that lie between PI 3-kinase and 6PF2K/Fru-2,6-BPase gene expression, the overexpression of a constitutively active form of protein kinase B (PKB) was sufficient to activate 6PF2K/Fru-2,6-BPase gene expression, even in the presence of either a dominant-negative form of PI 3-kinase or LY 294002. The over-expression of p70/p85 ribosomal S6 kinase or the treatment with its inhibitor rapamycin did not affect 6PF2K/Fru-2,6-BPase transcription. We conclude that PI 3-kinase is necessary for the transcriptional activity of F-type 6PF2K/Fru-2,6-BPase, and that PKB is a downstream effector of PI 3-kinase directly involved in the regulation of 6PF2K/Fru-2,6-BPase gene expression. PMID:10861211

  10. Quiet-time magnetospheric field depression at 2.3 to 3.6 R sub E

    NASA Technical Reports Server (NTRS)

    Sugiura, M.

    1972-01-01

    Fluxgate magnetometer data obtained by OGO-5 near perigee were used to establish the existence of large field depressions in the magnetosphere under conditions of varying degree of disturbance at distances ranging from 2.3 to 3.6 R sub E at all local times. The results also provide the average delta B at these distances when Dst, as being derived at present, is zero.

  11. DRD2 and SLC6A3 moderate impact of maternal depressive symptoms on infant cortisol.

    PubMed

    Ludmer, Jaclyn A; Levitan, Robert; Gonzalez, Andrea; Kennedy, James; Villani, Vanessa; Masellis, Mario; Basile, Vincenzo S; Atkinson, Leslie

    2015-12-01

    Both maternal depressive symptoms and infants' dopamine-related genetic characteristics have been linked to infants' hypothalamic-pituitary-adrenal (HPA) functioning. This study investigated the interactive influence of maternal depressive symptoms and infant DRD2 and SLC6A3 genotypes on infant cortisol reactivity; whether this interaction reflects diathesis-stress or differential susceptibility; and whether this interaction influences the flexibility of the infant cortisol response across challenges known to exert differential effects on infant cortisol reactivity. A community sample of 314 mother-infant dyads participated in toy frustration (age 16 months) and maternal separation (age 17 months) challenges, and salivary cortisol was collected at baseline, +20, and +40min. Maternal depressive symptoms were assessed with the Beck Depression Inventory-II at infant age 16 months. Infant buccal cells were collected at both time points for genotyping. DRD2 and SLC6A3 genotypes moderated the relation between maternal depressive symptomatology and infant cortisol reactivity in a diathesis-stress manner in the context of toy frustration, and in a differential susceptibility manner in the context of maternal separation. Higher levels of maternal depressive symptoms predicted reduced cortisol flexibility across challenges for infants with at least one A1 allele of DRD2 and infants with the 10/10 genotype of SLC6A3. Results suggest that maternal depressive symptomatology is related to infants' cortisol reactivity and to the flexibility of that reactivity across psychosocial challenges, but this relation is dependent on the infant's genetic characteristics.

  12. 2,4,6-Triamino-1,3,5-triazine-1H-isoindole-1,3(2H)-dione (1/3).

    PubMed

    Perpétuo, Genivaldo Júlio; Janczak, Jan

    2007-05-01

    The asymmetric unit of the title compound, C(3)H(6)N(6).3C(8)H(5)NO(2), contains a melamine and a phthalimide [1H-isoindole-1,3(2H)-dione] molecule, both residing on a mirror plane, and a second phthalimide molecule residing on a general position. The two components are linked by almost linear N-H...O and N-H...N hydrogen bonds, forming an essentially planar superstructure. These aggregates, related by a twofold screw axis, interact through weak C-H...O contacts, forming chains parallel to the b axis, while those related by translation along the c axis interact via pi-pi interactions between the pi clouds of the aromatic triazine and phthalimide rings to form a stacked structure.

  13. Tank 241-AP-106, Grab samples, 6AP-98-1, 6AP-98-2 and 6AP-98-3 Analytical results for the final report

    SciTech Connect

    FULLER, R.K.

    1999-02-23

    This document is the final report for tank 241-AP-106 grab samples. Three grab samples 6AP-98-1, 6AP-98-2 and 6AP-98-3 were taken from riser 1 of tank 241-AP-106 on May 28, 1998 and received by the 222-S Laboratory on May 28, 1998. Analyses were performed in accordance with the ''Compatability Grab Sampling and Analysis Plan'' (TSAP) (Sasaki, 1998) and the ''Data Quality Objectives for Tank Farms Waste Compatability Program (DQO). The analytical results are presented in the data summary report. No notification limits were exceeded. The request for sample analysis received for AP-106 indicated that the samples were polychlorinated biphenyl (PCB) suspects. The results of this analysis indicated that no PCBs were present at the Toxic Substance Control Act (TSCA) regulated limit of 50 ppm. The results and raw data for the PCB analysis are included in this document.

  14. IR Li2Ga2GeS6 nanocrystallized GeS2-Ga2S3-Li2S electroconductive chalcogenide glass with good nonlinearity.

    PubMed

    Liu, Qiming; Zhang, Peng

    2014-01-01

    GeS(2)-Ga(2)S(3)-Li(2)S electroconductive glasses were prepared by the conventional melt-quenching method through carefully controlling the heating rate. Comparing with the reference of glass-forming region, our investigated GeS(2)-Ga(2)S(3)-Li(2)S system was extended to the cation ratio of 0-20% Li with around 40% Ga. GeS(2)-Ga(2)S(3)-Li(2)S glass-ceramics containing IR Li2Ga2GeS6 nonlinear nanocrystals were obtained by the more carefully controlled heating rate. Its optical nonlinearity was investigated by the Maker fringe measurements, the maximum second harmonic intensity was observed to be 0.35 of the reference Z-cut quartz. IR Li(2)Ga(2)GeS(6) nonlinear crystals were directly obtained at the composition of 40GeS(2)-30GaS(1.5)-30LiS(0.5).

  15. Superconductivity in Li{sub 3}Ca{sub 2}C{sub 6} intercalated graphite

    SciTech Connect

    Emery, Nicolas; Herold, Claire . E-mail: Claire.Herold@lcsm.uhp-nancy.fr; Mareche, Jean-Francois; Bellouard, Christine; Loupias, Genevieve; Lagrange, Philippe

    2006-04-15

    In this paper, we report the discovery of superconductivity in Li{sub 3}Ca{sub 2}C{sub 6}. Several graphite intercalation compounds (GICs) with electron donors, are well known as superconductors [T. Enoki, S. Masatsugu, E. Morinobu, Graphite Intercalation Compounds and Applications, Oxford University Press, Oxford, 2003]. It is probably not astonishing, since it is generally admitted that low dimensionality promotes high superconducting transition temperatures. Superconductivity is lacking in pristine graphite, but after charging the graphene planes by intercalation, its electronic properties change considerably and superconducting behaviour can appear. Li{sub 3}Ca{sub 2}C{sub 6} is a ternary GIC [S. Pruvost, C. Herold, A. Herold, P. Lagrange, Eur. J. Inorg. Chem. 8 (2004) 1661-1667], for which the intercalated sheets are very thick and poly layered (five lithium layers and two calcium ones). It contains a great amount of metal (five metallic atoms for six carbon ones). Its critical temperature of 11.15 K is very close to that of CaC{sub 6} GIC [T.E. Weller, M. Ellerby, S.S. Saxena, R.P. Smith, N.T. Skipper, Nat. Phys. 1 (2005) 39-41; N. Emery, C. Herold, M. d'Astuto, V. Garcia, Ch. Bellin, J.F. Mareche, P. Lagrange, G. Loupias, Phys. Rev. Lett. 95 (2005) 087003] (11.5 K). Both CaC{sub 6} and Li{sub 3}Ca{sub 2}C{sub 6} GICs possess currently the highest transition temperatures among all the GICs.

  16. Broadband Yellowish-Green Emitting Ba4Gd3Na3(PO4)6F2:Eu(2+) Phosphor: Structure Refinement, Energy Transfer, and Thermal Stability.

    PubMed

    Fu, Xiaopeng; Lü, Wei; Jiao, Mengmeng; You, Hongpeng

    2016-06-20

    A series of Ba4Gd3Na3(PO4)6F2:Eu(2+) phosphors with a broad emitting band have been synthesized by a traditional solid state reaction. The crystal structural and photoluminescence properties of Ba4Gd3Na3(PO4)6F2:Eu(2+) are investigated. The different crystallographic sites of Eu(2+) in Ba4Gd3Na3(PO4)6F2:Eu(2+) phosphors have been verified by means of their photoluminescence (PL) properties and decay times. Energy transfer between Eu(2+) ions, analyzed by excitation, emission, and PL decay behavior, has been indicated to be a dipole-dipole mechanism. Moreover, the luminescence quantum yield as well as the thermal stability of the Ba4Gd3Na3(PO4)6F2:Eu(2+) phosphor have been investigated systematically. The as-prepared Ba4Gd3Na3(PO4)6F2:Eu(2+) phosphor can act as a promising candidate for n-UV convertible white LEDs. PMID:27249557

  17. Broadband Yellowish-Green Emitting Ba4Gd3Na3(PO4)6F2:Eu(2+) Phosphor: Structure Refinement, Energy Transfer, and Thermal Stability.

    PubMed

    Fu, Xiaopeng; Lü, Wei; Jiao, Mengmeng; You, Hongpeng

    2016-06-20

    A series of Ba4Gd3Na3(PO4)6F2:Eu(2+) phosphors with a broad emitting band have been synthesized by a traditional solid state reaction. The crystal structural and photoluminescence properties of Ba4Gd3Na3(PO4)6F2:Eu(2+) are investigated. The different crystallographic sites of Eu(2+) in Ba4Gd3Na3(PO4)6F2:Eu(2+) phosphors have been verified by means of their photoluminescence (PL) properties and decay times. Energy transfer between Eu(2+) ions, analyzed by excitation, emission, and PL decay behavior, has been indicated to be a dipole-dipole mechanism. Moreover, the luminescence quantum yield as well as the thermal stability of the Ba4Gd3Na3(PO4)6F2:Eu(2+) phosphor have been investigated systematically. The as-prepared Ba4Gd3Na3(PO4)6F2:Eu(2+) phosphor can act as a promising candidate for n-UV convertible white LEDs.

  18. The ozonation of cholesterol: Separation and identification of 2,4-dinitrophenylhydrazine derivatization products of 3 beta-hydroxy-5-oxo-5,6-secocholestan-6-al

    SciTech Connect

    Wang, K.; Bermudez, E.; Pryor, W.A. )

    1993-05-01

    The ozonation products of cholesterol, which are of interest as possible biomarkers of O3 exposure, were studied by derivatization with 2,4-dinitrophenylhydrazine (DNPH). The DNPH derivatization of 3 beta-hydroxy-5-oxo-5,6-secocholestan-6-al (2) produces the expected trans (3b) and cis (3c) derivatives of 3 beta-hydroxy-5-oxo-5,6-secocholestan-6-al, and the unexpected DNPH derivative of 3,5-dihydroxy-B-norcholestane-6-carboxaldehyde (3a). The structures of 3a, 3b, and 3c were identified with 1H nuclear magnetic resonance (NMR), 13C NMR, DEPT, COSY, and H-C correlation two-dimensional NMR techniques, and by comparison with the spectra of known compounds. A possible mechanism involving an enamine functionality is proposed for the formation of 3a. The ratio of 3a/(3b + 3c) depends on the concentration of acid used and the reaction time.

  19. 1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine induced Parkinson's disease in zebrafish.

    PubMed

    Sarath Babu, Nukala; Murthy, Ch Lakshmi N; Kakara, Sameera; Sharma, Rahul; Brahmendra Swamy, Cherukuvada V; Idris, Mohammed M

    2016-05-01

    Parkinson's disease (PD) is the most common age associated neurodegenerative disease, which has been extensively studied for its etiology and phenotype. PD has been widely studied in alternate model system such as rodents towards understanding the role of neurotoxin by inducing PD. This study is aimed to understand the biomechanism of PD in zebrafish model system induced by 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine (MPTP). The phenotype and role of various genes and proteins for Parkinsonism were tested and evaluated in this study using behavior, molecular and proteomic approaches. Zebrafish PD model induced by 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine showed a significant level of decrease in the movement with erratic swimming pattern and increased freezing bouts. CHCHD2, EEF2B, LRRK2, PARK7, PARK2, POLG, SNCGB and SYNB genes were differentially regulated at the transcript level in PD zebrafish. Similarly a total of 73 proteins were recognized as differentially expressed in the nervous system of zebrafish due to Parkinsonism based on quantitative proteomics approach. Proteins such as NEFL, MUNC13-1, NAV2 and GAPVD1 were down regulated in the zebrafish brain for the PD phenotype, which were associated with the neurological pathways. This zebrafish based PD model can be used as a potential model system for screening prospective drug molecules for PD. PMID:26959078

  20. Molecular docking studies of (X-methylphenyl)-5-nitro-6-amino-3-pyridinecarboxmide (X=2,3,4,5,6) as potential inhibitors for Alzheimer's disease

    NASA Astrophysics Data System (ADS)

    Premkumar, S.; Asath, R. Mohamed; Rekha, T. N.; Jawahar, A.; Mathavan, T.; Benial, A. Milton Franklin

    2016-05-01

    An insilico and density functional theory (DFT) calculations were carried out for (X-methylphenyl)-5-nitro-6-amino-3-pyridinecarboxmide (X-MPNAPC),{X=2,3,4,5,6} to evaluate the potential inhibitors for Alzheimer's disease. The molecular structure of 2-MPNAPC, 3-MPNAPC, 4-MPNAPC, 5-MPNAPC and 6-MPNAPC molecules was optimized by the DFT/B3LYP method with cc-pVTZ basis set using the Gaussian 09 program. The inhibitory nature of the molecules against enzyme acetylcholinesterase (AChE) catalyzes was evaluated by molecular docking studies. The molecular docking parameters such as binding energy, inhibition constant and intermolecular energy were calculated by the AutoDock 4.0 software. The higher binding energy, intermolecular energy and lower inhibition constant values suggested that the 2-MPNAPC molecule has higher inhibitory nature against the AChE catalyzes, which confirm that the 2-MPNAPC molecule is a potential inhibitor for the Alzheimer's disease. The molecular reactivity was also studied by the frontier molecular orbitals analysis.

  1. Reactivity of a New Zirconium Phosphonate Phase, Zr 2(O 3P-CH 2CH 2-bipyridinium-CH 2CH 2-PO 3) X6·2H 2O, Toward Organic and Inorganic Monophosphonates

    NASA Astrophysics Data System (ADS)

    Vermeulen, Lori A.; Burgmeyer, Scott J.

    1999-11-01

    We report that zirconium viologen diphosphonate, (Zr2(O3P-CH2CH2-bipyridinium-CH2CH2-PO3)X6·2H2O), where X=halide ion, ZrVP, will react with a variety of phosphonates (H2O3P-R, where R=OH, H, CH3, C6H5) under mild conditions, producing a disordered porous phase. This is in sharp contrast to the observed reactivity of the more common zirconium phosphonate phases: the α-phase group (IVB) layered phosphonates Zr(O3PR)2 (whose structures are based upon α-(Zr(O3POH)2·H2O), α-ZrP) are resistant to reaction with monophosphonates while γ-Zr(O4P)(O2P(OH)22H2O, γ-ZrP, undergoes topotactic ligand exchange with mono- and di-phosphonates to form ordered porous materials. We follow the reaction by X-ray powder diffraction and IR and UV spectroscopies and investigate the porous nature of the resulting solids through ion-exchange and N2 adsorption experiments.

  2. 2,4,6-Tri­nitro­phenyl 3-bromo­benzoate

    PubMed Central

    Moreno-Fuquen, Rodolfo; Mosquera, Fabricio; Ellena, Javier; Tenorio, Juan C.

    2014-01-01

    In the title picryl-substituted ester, C13H6BrN3O8, the mean plane of the central ester C–O–C(=O)–C fragment (r.m.s. deviation= 0.0186 Å) is rotated by 84.73 (7)° and 19.92 (12)° to the picryl and phenyl rings, respectively. In the crystal, the mol­ecules are linked by C—H⋯O inter­actions, forming centrosymmetric dimers enclosing R 2 2(10) and R 2 2(22) ring motifs along [001] and further helical chains of dimers enclosing R 2 2(10) ring motifs along [010]. PMID:24940266

  3. Antioxidant properties and PC12 cell protective effects of a novel curcumin analogue (2E,6E)-2,6-bis(3,5- dimethoxybenzylidene)cyclohexanone (MCH).

    PubMed

    Ao, Gui-Zhen; Chu, Xiao-Jing; Ji, Yuan-Yuan; Wang, Jian-Wen

    2014-03-05

    The antioxidative properties of a novel curcumin analogue (2E,6E)-2,6-bis(3,5-dimethoxybenzylidene)cyclohexanone (MCH) were assessed by several in vitro models, including superoxide anion, hydroxyl radical and 1,1-diphenyl-2-picrylhydrazyl (DPPH) radical scavenging and PC12 cell protection from H2O2 damage. MCH displayed superior O2•- quenching abilities compared to curcumin and vitamin C. In vitro stability of MCH was also improved compared with curcumin. Exposure of PC12 cells to 150 µM H2O2 caused a decrease of antioxidant enzyme activities, glutathione (GSH) loss, an increase in malondialdehyde (MDA) level, and leakage of lactate dehydrogenase (LDH), cell apoptosis and reduction in cell viability. Pretreatment of the cells with MCH at 0.63-5.00 µM before H2O2 exposure significantly attenuated those changes in a dose-dependent manner. MCH enhanced cellular expression of transcription factor NF-E2-related factor 2 (Nrf2) at the transcriptional level. Moreover, MCH could mitigate intracellular accumulation of reactive oxygen species (ROS), the loss of mitochondrial membrane potential (MMP), and the increase of cleaved caspase-3 activity induced by H2O2. These results show that MCH protects PC12 cells from H2O2 injury by modulating endogenous antioxidant enzymes, scavenging ROS, activating the Nrf2 cytoprotective pathway and prevention of apoptosis.

  4. 6-Methyl-2-oxo-N-(quinolin-6-yl)-2H-chromene-3-carboxamide: crystal structure and Hirshfeld surface analysis.

    PubMed

    Gomes, Lígia R; Low, John Nicolson; Fonseca, André; Matos, Maria João; Borges, Fernanda

    2016-08-01

    The title coumarin derivative, C20H14N2O3, displays intra-molecular N-H⋯O and weak C-H⋯O hydrogen bonds, which probably contribute to the approximate planarity of the mol-ecule [dihedral angle between the coumarin and quinoline ring systems = 6.08 (6)°]. The supra-molecular structures feature C-H⋯O hydrogen bonds and π-π inter-actions, as confirmed by Hirshfeld surface analyses. PMID:27536395

  5. 6-Methyl-2-oxo-N-(quinolin-6-yl)-2H-chromene-3-carboxamide: crystal structure and Hirshfeld surface analysis.

    PubMed

    Gomes, Lígia R; Low, John Nicolson; Fonseca, André; Matos, Maria João; Borges, Fernanda

    2016-08-01

    The title coumarin derivative, C20H14N2O3, displays intra-molecular N-H⋯O and weak C-H⋯O hydrogen bonds, which probably contribute to the approximate planarity of the mol-ecule [dihedral angle between the coumarin and quinoline ring systems = 6.08 (6)°]. The supra-molecular structures feature C-H⋯O hydrogen bonds and π-π inter-actions, as confirmed by Hirshfeld surface analyses.

  6. On the origin of the 3.2 to 3.6-micron emission features in comets.

    NASA Astrophysics Data System (ADS)

    Bockelée-Morvan, D.; Brooke, T. Y.; Crovisier, J.

    1995-07-01

    We investigate the contribution of the v2, v3 , and v9 CH-stretching bands of methanol to the 3.2- to 3.6-μm emission feature observed in seven comets at a range of heliocentric distances and analyze the residual emission spectra. The comets examined are P/Halley, Wilson 1987 VII, Bradfield 1987 XXIX, P/Brorsen-Metcalf, Okazaki-Levy-Rudenko 1989 XIX, Austin 1990 V, and Levy 1990 XX. From the fitting of its v3 band at 3.52 μm, we infer that methanol is present in all of the comets with abundances ranging from 0.6 to 5% with respect to water. We do not see strong evidence for a bimodal distribution of methanol-rich and methanol-poor comets, though Levy appears to be relatively low. The methanol fundamental bands are found to contribute up to 60% of the total 3.2 to 3.6-μm emission flux. All 7 comets have residual emission with a distinct feature centered at 3.43 μm. The flux of this 3.43-μm feature is correlated with the water production rate, suggesting a gaseous origin, but the correlation with the methanol production rate is even tighter, suggesting a connection between the 3.43-μm emitter and methanol. Another residual emission feature at 3.28 μm is roughly correlated with the water production rate, but is stronger in dustier comets. If the 3.28-μm feature is due to ultraviolet-pumped IR fluorescence of aromatic molecules, abundances between 1.5 and 10 × 10 -6 are estimated. These abundances are at least 100 times smaller than the value deduced from UV observations of P/Halley (G. Moreels et al., 1994, Astron. Astrophy. 282, 643-656), but both the UV- and IR-derived abundances depend on modeling assumptions which are still uncertain. Additional residual emission features between 3.30 and 3.40 μm and near 3.24 μm vary among the comets examined. In addition to the v2, v3, and v9 fundamental bands, overtones, and combination bands of methanol are present in the 3.2 to 3.6-μm spectral region and may be enhanced due to Fermi resonances with the CH

  7. Preliminary spectroscopic results of Cs_2NaScF_6:Cr^3+

    NASA Astrophysics Data System (ADS)

    Sosman, L. P.; da Fonseca, R. J. M.; Dias Tavares, A., Jr.; Barthem, R. B.; Bordallo, H. N.

    2002-03-01

    In the last few years, many spectroscopic studies on the fluoride perovskites doped with metal transition ions have been reported in the literature [1-3]. These materials are promising candidates for tunable solid-state lasers. In this work we presents the initial measurements for Cs_2NaScF_6:Cr^3+. Fluorescence spectra at room temperature present a broad band in the near-infrared region, due to the coupling between electronic transitions and host crystal phonons. [1] Wein G R, Hamilton D S, Sliwczuk U, Rinzler A G, Bartram R H, (2001) J Phys.: Condens. Matter 13 2363 [2] Kück S, (2001) Applied Physics B 72 515 [3] da Fonseca R J M, Sosman L P, Dias Tavares A, Bordallo H N (2000) Journal of Fluorescence 10 375

  8. Sequential Injection/Electrochemical Immunoassay for Quantifying the Pesticide Metabolite 3, 5, 6-Trichloro-2-Pyridinol

    SciTech Connect

    Liu, Guodong; Riechers, Shawn L.; Timchalk, Chuck; Lin, Yuehe

    2005-12-04

    An automated and sensitive sequential injection electrochemical immunoassay was developed to monitor a potential insecticide biomarker, 3, 5, 6-trichloro-2-pyridinol. The current method involved a sequential injection analysis (SIA) system equipped with a thin-layer electrochemical flow cell and permanent magnet, which was used to fix 3,5,6-trichloro-2-pyridinol (TCP) antibody coated magnetic beads (TCP-Ab-MBs) in the reaction zone. After competitive immunoreactions among TCP-Ab-MBs, TCP analyte, and horseradish peroxidase (HRP) labeled TCP, a 3, 3?, 5, 5?-tetramethylbenzidine dihydrochloride and hydrogen peroxide (TMB-H2O2) substrate solution was injected to produce an electroactive enzymatic product. The activity of HRP tracers was monitored by a square wave voltammetric scanning electroactive enzymatic product in the thin-layer flow cell. The voltammetric characteristics of the substrate and the enzymatic product were investigated under batch conditions, and the parameters of the immunoassay were optimized in the SIA system. Under the optimal conditions, the system was used to measure as low as 6 ng L-1 (ppt) TCP, which is around 50-fold lower than the value indicated by the manufacturer of the TCP RaPID Assay? kit (0.25 ug/L, colorimetric detection). The performance of the developed immunoassay system was successfully evaluated on tap water and river water samples spiked with TCP. This technique could be readily used for detecting other environmental contaminants by developing specific antibodies against contaminants and is expected to open new opportunities for environmental and biological monitoring.

  9. The molecular structure and vibrational spectra of N-(3-tert-butyl-2-hydroxybenzylidene)-2,6-diphenyl-4-hydroxyaniline.

    PubMed

    Yabalak, Erdal; Günay, Funda; Kasumov, Veli T; Arslan, Hakan

    2013-06-01

    The molecular structure, vibrational frequencies and intensities of N-(3-tert-butyl-2-hydroxybenzylidene)-2,6-diphenyl-4-hydroxyaniline were calculated by the Density Functional Theory methods (BLYP, B3PW91 and B3LYP) using the 6-31G(d,p) basis set. The calculated geometric parameters were compared to the corresponding X-ray structure of the title compound. The comparison of the theoretical and experimental geometry of the title compound shows that the X-ray parameters fairly well reproduce the geometry of optimized by B3LYP method (r=0.9825). The harmonic vibrations computed for this compound by the B3LYP/6-31G(d,p) method are in good agreement with the observed IR and Raman spectral data. The root mean square values error of the observed and calculated IR bands are found to be 9.80, 9.40 and 8.42 for B3LYP, B3PW91 and BLYP/6-31G(d,p) methods, respectively. Theoretical vibrational spectra of the title compound were interpreted by means of PEDs using the SQM 2.0 program. A general better performance of the investigated methods was calculated by PAVF 1.0 program. PMID:23583846

  10. The molecular structure and vibrational spectra of N-(3-tert-butyl-2-hydroxybenzylidene)-2,6-diphenyl-4-hydroxyaniline

    NASA Astrophysics Data System (ADS)

    Yabalak, Erdal; Günay, Funda; Kasumov, Veli T.; Arslan, Hakan

    2013-06-01

    The molecular structure, vibrational frequencies and intensities of N-(3-tert-butyl-2-hydroxybenzylidene)-2,6-diphenyl-4-hydroxyaniline were calculated by the Density Functional Theory methods (BLYP, B3PW91 and B3LYP) using the 6-31G(d,p) basis set. The calculated geometric parameters were compared to the corresponding X-ray structure of the title compound. The comparison of the theoretical and experimental geometry of the title compound shows that the X-ray parameters fairly well reproduce the geometry of optimized by B3LYP method (r = 0.9825). The harmonic vibrations computed for this compound by the B3LYP/6-31G(d,p) method are in good agreement with the observed IR and Raman spectral data. The root mean square values error of the observed and calculated IR bands are found to be 9.80, 9.40 and 8.42 for B3LYP, B3PW91 and BLYP/6-31G(d,p) methods, respectively. Theoretical vibrational spectra of the title compound were interpreted by means of PEDs using the SQM 2.0 program. A general better performance of the investigated methods was calculated by PAVF 1.0 program.

  11. Ground and excited states of the [Fe(H2O)6]2+ and [Fe(H2O)6]3+ clusters: Insight into the electronic structure of the [Fe(H2O)6]2+ – [Fe(H2O)6]3+ complex

    SciTech Connect

    Miliordos, Evangelos; Xantheas, Sotiris S.

    2015-04-14

    We report the ground and low lying electronically excited states of the [Fe(H2O)6]2+ and [Fe(H2O)6]3+ clusters using multi-configuration electronic structure theory. In particular, we have constructed the Potential Energy Curves (PECs) with respect to the iron-oxygen distance when removing all water ligands at the same time from the cluster minima and established their correlation to the long range dissociation channels. Due to the fact that both the second and third ionization potentials of iron are larger than the one for water, the ground state products asymptotically correlate with dissociation channels that are repulsive in nature at large separations as they contain at least one H2O+ fragment and a positive metal center. The most stable equilibrium structures emanate – via intersections and/or avoided crossings – from the channels consisting of the lowest electronic states of Fe2+(5D; 3d6) or Fe3+(6S; 3d5) and six neutral water molecules. Upon hydration, the ground state of Fe2+(H2O)6 is a triply (5Tg) degenerate one with the doubly (5Eg) degenerate state lying slightly higher in energy. Similarly, Fe3+(H2O)6 has a ground state of 6Ag symmetry under Th symmetry. We furthermore examine a multitude of electronically excited states of many possible spin multiplicities, and report the optimized geometries for several selected states. The PECs for those cases are characterized by a high density of states. Focusing on the ground and the first few excited states of the [Fe(H2O)6]2+ and [Fe(H2O)6]3+ clusters, we studied their mutual interaction in the gas phase. We obtained the optimal geometries of the Fe2+(H2O)6 – Fe3+(H2O)6 gas phase complex for different Fe–Fe distances. For distances shorter than 6.0 Å, the water molecules in the respective first solvation shells located between the two metal centers were found to interact via weak hydrogen bonds. We examined a total of ten electronic states for this complex, including those corresponding to the

  12. Peripheral Neuropathy in Spinocerebellar Ataxia Type 1, 2, 3, and 6.

    PubMed

    Linnemann, Christoph; Tezenas du Montcel, Sophie; Rakowicz, Maryla; Schmitz-Hübsch, Tanja; Szymanski, Sandra; Berciano, Jose; van de Warrenburg, Bart P; Pedersen, Karine; Depondt, Chantal; Rola, Rafal; Klockgether, Thomas; García, Antonio; Mutlu, Gurkan; Schöls, Ludger

    2016-04-01

    Spinocerebellar ataxias (SCAs) are characterized by autosomal dominantly inherited progressive ataxia but are clinically heterogeneous due to variable involvement of non-cerebellar parts of the nervous system. Non-cerebellar symptoms contribute significantly to the burden of SCAs, may guide the clinician to the underlying genetic subtype, and might be useful markers to monitor disease. Peripheral neuropathy is frequently observed in SCA, but subtype-specific features and subclinical manifestations have rarely been evaluated. We performed a multicenter nerve conduction study with 162 patients with genetically confirmed SCA1, SCA2, SCA3, and SCA6. The study proved peripheral nerves to be involved in the neurodegenerative process in 82 % of SCA1, 63 % of SCA2, 55 % of SCA3, and 22 % of SCA6 patients. Most patients of all subtypes revealed affection of both sensory and motor fibers. Neuropathy was most frequently of mixed type with axonal and demyelinating characteristics in all SCA subtypes. However, nerve conduction velocities of SCA1 patients were slower compared to other genotypes. SCA6 patients revealed less axonal damage than patients with other subtypes. No influence of CAG repeat length or biometric determinants on peripheral neuropathy could be identified in SCA1, SCA3, and SCA6. In SCA2, earlier onset and more severe ataxia were associated with peripheral neuropathy. We proved peripheral neuropathy to be a frequent site of the neurodegenerative process in all common SCA subtypes. Since damage to peripheral nerves is readily assessable by electrophysiological means, nerve conduction studies should be performed in a longitudinal approach to assess these parameters as potential progression markers.

  13. Solid state coordination chemistry of the oxofluorovanadium-diphosphonate system in the presence of Cu(II)-tetrapyridylpyrazine complex cations. The crystal structures of [{Cu 2(tpyprz)(H 2O) 2}V 4FO 8(HO 3PCH 2PO 3) 2], [{Cu 2(tpyprz)(H 2O) 2}V 4F 6O 6(O 3PCH 2CH 2PO 3)], and [Cu 2(tpyprz){HO 3P(CH 2) 3PO 3H}][V 2F 2O 5] (tpyprz=tetra-4-pyridylpyrazine)

    NASA Astrophysics Data System (ADS)

    Ouellette, Wayne; Golub, Vladimir; O'Connor, Charles J.; Zubieta, Jon

    2007-09-01

    The hydrothermal reactions of V 2O 5, Cu(CH 3CO 2) 2·H 2O, tetrapyridylpyrazine (tpyprz), HF and the appropriate diphosphonic acid yielded a series of compounds of the {Cu(tpyprz)}/VOFzn-/{OP(CH)nPO} family of materials. The structure of [{Cu 2(tpyprz)(H 2O) 2}V 4F 6O 6(HO 3PCH 2PO 3) 2] ( 1) is one-dimensional, constructed from mixed valence {V3VVFO(HOPCHPO)2} clusters linked through {Cu 2(tpyprz)(H 2O) 2} 4+ rods. The two-dimensional [{Cu 2(tpyprz)(H 2O) 2}V 4F 6O 6(O 3PCH 2CH 2PO 3)] ( 2) is constructed from {VFO(OPCHCHPO)}n4n- chains crosslinked by {Cu 2(tpyprz))(H 2O) 2} 4+ rods; mixed valence {V2VV2IVFO(OPCHCHPO)} clusters are embedded in the network. Compound 3, [Cu 2(tpyprz){HO 3P(CH 2) 3PO 3H}][V 2F 2O 5], consists of [Cu(tpyprz){HOP(CH)3POH}]n2n+ chains and isolated {V 2F 2O 5} 2- anions. Structures 1- 3 are compared to the structures of the analogous series {Cu(bisterpy)}/VOFzn-/{OP(CH)nPO}, where bisterpy is 2,2':4':4″:2″,2‴-quaterpyridine, 6',6″-di-2-pyridinyl. The temperature-dependent magnetic susceptibilities of 2 and 3 are also discussed.

  14. Molecular and crystal structures of 4'-hydroxy derivative of (3R,6R)-3-methyl-6-isopropyl-2-(4-phenylbenzylidene)cyclohexanone

    SciTech Connect

    Kutulya, L. A.; Kulishov, V. I.; Shishkina, S. V.; Tolochko, A. S.; Roshal', A. D.; Shishkin, O. V.

    2008-05-15

    The molecular and crystal structures of the 4-hydroxy derivative of (3R,6R)-3-methyl-6-isopropyl-2-(4-phenylbenzylidene)cyclohexanone are determined by X-ray diffraction analysis. Single crystals are orthorhombic, a = 9.147(2) A, b = 12.959(2) A, c = 15.695(5) A, V = 1860.4(7) A{sup 3}, Z = 4, and space group P2{sub 1}2{sub 1}2{sub 1}. The cyclohexanone ring in the crystal structure has an asymmetric chair conformation. The puckering parameters are as follows: the puckering amplitude S is 0.91, and the puckering angles {theta} and {psi} are equal to 20.2{sup o} and 10.4{sup o}, respectively. It is established that the enone fragment and the cyclohexanone ring in molecules are flattened considerably. In the crystal structure, the molecules are linked by the hydrogen bonds (bond length, 1.85 A). The structural features and the strength of the hydrogen bonds for the compound under investigation and its analogue with one benzene ring are compared using the X-ray diffraction and IR spectroscopic data.

  15. 40 CFR 721.10594 - Hexanedioic acid, polymer with 2,2-dimethyl-1,3-propanediol, 1,6-hexanediol, hydrazine, 3-hydroxy...

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 40 Protection of Environment 31 2014-07-01 2014-07-01 false Hexanedioic acid, polymer with 2,2-dimethyl-1,3-propanediol, 1,6-hexanediol, hydrazine, 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid, 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane and 1,1â²- bis , iso-Bu alc.-blocked, compds. with triethylamine. 721.10594 Section...

  16. 40 CFR 721.10594 - Hexanedioic acid, polymer with 2,2-dimethyl-1,3-propanediol, 1,6-hexanediol, hydrazine, 3-hydroxy...

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 40 Protection of Environment 32 2013-07-01 2013-07-01 false Hexanedioic acid, polymer with 2,2-dimethyl-1,3-propanediol, 1,6-hexanediol, hydrazine, 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid, 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane and 1,1â²- bis , iso-Bu alc.-blocked, compds. with triethylamine. 721.10594 Section...

  17. Na3Tb3[Si6O18] · H2O, a synthetic analogue of microporous mineral gerenite

    NASA Astrophysics Data System (ADS)

    Topnikova, A. P.; Belokoneva, E. L.; Dimitrova, O. V.; Volkov, A. S.; Nelyubina, Yu. V.

    2016-07-01

    Crystals of a new silicate, Na3Tb3[Si6O18] · H2O, space group Pbar 1, are obtained under hydrothermal conditions. The formula of the compound is determined in the course of structure solution. The silicate is a synthetic analogue of the gerenite mineral (Ca1.21Na0.57)(Y2.24Dy0.68)Si6O18 · 2H2O, whose structure contains six-membered rings formed by SiO4 tetrahedra. The [Si6O18] rings are connected by TbO6 octahedra into a mixed microporous framework with voids filled by Na atoms and water molecules. The new silicate differs from gerenite by the occupation of the Ca position by Na atoms and population of the pores sandwiched between six-membered rings. By virtue of conditions of hydrothermal synthesis in the absence of Ca and excess of Na in the system, an additional Na position appears in the void. It is populated statistically, and in gerenite it was occupied by water molecules only. In the new structure, the position of water is split into two statistically populated positions. The inclusion of Na atoms in additional positions in framework pores and their high thermal vibrations are indicative of ion-exchange properties of the structure. Possible paths of ion exchange are discussed.

  18. Pseudomonas sp. CL7 from Sludge Removed 2,3,4,6-Tetrachlorophenol in Vivo and in Vitro Condition.

    PubMed

    Karn, Santosh Kumar; Reddy, M Sudhakara; Chakrabarti, Swapan Kumar

    2016-04-01

    The present research focused on 2,3,4,6-Tetrachlorophenol (2,3,4,6-TeCP) mineralizing bacterium from the sludge of pulp and paper industry and identified as Pseudomonas sp. CL7 by 16s rRNA gene sequences analysis. This isolate degraded 2,3,4,6-TeCP as indicated by stoichiometric release of chloride and biomass formation. High pressure liquid chromatography (HPLC) analysis showed that Pseudomonas sp. (CL7) was able to mineralize a higher concentration of 2,3,4,6-TeCP (600 mg/l or 2.5 mM) than any previously reported 2,3,4,6-TeCP degrading bacteria. As the concentration of 2,3,4,6-TeCP increased from 50 (0.21 mM) to 600 mg/l (2.5 mM), the reduction in the cell growth was observed and the 2,3,4,6-TeCP degradation was more than 85% in all the concentrations in the present study. CL7 was able to remove 100% of 2,3,4,6-TeCP from the sludge (in Vitro condition) when supplemented with 100 mg/l (0.42 mM) of 2,3,4,6-TeCP and grown for two weeks. This study showed that CL7 can be used for bioremediation of 2,3,4,6-TeCP. PMID:27131053

  19. Photoluminescence of rare-earth ion (Eu3+, Tm3+, and Er3+)-doped and co-doped ZnNb2O6 for solar cells

    NASA Astrophysics Data System (ADS)

    Gao, Sen-Pei; Qian, Yan-Nan; Wang, Biao

    2015-08-01

    Visible converted emissions produced at an excitation of 286 nm in ZnNb2O6 ceramics doped with rare-earth ions (RE = Eu3+, Tm3+, Er3+ or a combination of these ions) were investigated with the aim of increasing the photovoltaic efficiency of solar cells. The structure of RE:ZnNb2O6 ceramics was confirmed by x-ray diffraction patterns. The undoped ZnNb2O6 could emit a blue emission under 286-nm excitation, which is attributed to the self-trapped excitons’ recombination of the efficient luminescence centers of edge-shared NbO6 groups. Upon 286-nm excitation, Eu:ZnNb2O6, Tm:ZnNb2O6, and Er:ZnNb2O6 ceramics showed blue, green, and red emissions, which correspond to the transitions of 5D0 → 7FJ (J = 1-4) (Eu3+), 1G4 → 3H6 (Tm3+), and 2H11/2/4S3/2 → 4I15/2 (Er3+), respectively. The calculated CIE chromaticity coordinates of Eu:ZnNb2O6, Tm:ZnNb2O6, and Er:ZnNb2O6 are (0.50, 0.31), (0.14, 0.19), and (0.29, 0.56), respectively. RE ion-co-doped ZnNb2O6 showed a combination of characteristic emissions. The chromaticity coordinates of Eu/Tm:ZnNb2O6, Eu/Er:ZnNb2O6, and Tm/Er:ZnNb2O6 were calculated to be (0.29, 0.24), (0.45, 0.37), and (0.17, 0.25). Project supported by the National Natural Science Foundation of China (Grant Nos. 10572155 and 10732100) and the Research Fund for the Doctoral Program of Ministry of Education, China (Grant No. 20130171130003).

  20. Poly[bis(2,2'-bipyridine-κ(2)N,N')bis(μ(6)-2,4,6-trimethylbenzene-1,3,5-tricarboxylato)tricadmium(II)], a two-dimensional 'Kagomé dual' (kgd) sheet structure.

    PubMed

    Guo, Jie; Zhang, Liang Liang; He, Hai Yan; Li, Xiao Wei; Sun, Di

    2011-12-01

    The title metal-organic framework, [Cd(3)(C(12)H(9)O(6))(2)(C(10)H(8)N(2))(2)](n), has been synthesized by a solvothermal reaction. The Cd(II) ions are located in CdO(4)N(2) and CdO(6) six-coordinated environments, with the latter Cd(II) ion lying on an inversion centre. The 2,4,6-trimethylbenzene-1,3,5-tricarboxylate ligand (TMBTC) connects the Cd(II) ions to form a two-dimensional sheet incorporating hourglass-like [Cd(3)(COO)(6)] secondary building units (SBUs). Topologically, taking the TMBTC ligand and the [Cd(3)(COO)(6)] SBU as 3- and 6-connected nodes, respectively, the overall two-dimensional sheet can be simplified to a rare (3,6)-connected 2-nodal kgd (Kagomé dual) net with a short Schläfli vertex notation of {4(3)}(2){4(6).6(6).8(3)}, which further stacks into a three-dimensional supramolecular framework through π-π stacking interactions.

  1. Synthesis of Novel Pyrido[4,3-e][1,2,4]triazino[3,2-c][1,2,4]thiadiazine 6,6-dioxide Derivatives with Potential Anticancer Activity.

    PubMed

    Sławiński, Jarosław; Grzonek, Aleksandra; Żołnowska, Beata; Kawiak, Anna

    2015-01-01

    A series of novel 3-/2,3-substituted pyrido[4,3-e][1,2,4]triazino[3,2-c][1,2,4]thiadiazine 6,6-dioxides 4-28 have been synthesized by the reaction of 3-amino-2-(4-thioxo-1,4-dihydropyridin-3-yl-sulfonyl)guanidine with either 2-oxoalkanoic acids and its esters, or phenylglyoxylic hydrates in glacial acetic acid. Some of them exhibited reasonable or moderate anticancer activity toward human cancer cell lines, HCT-116, MCF-7 and HeLa. The structure of this novel heterocyclic ring system was confirmed by ¹D-NMR and ²D-NMR spectroscopic data including COSY, ROESY and HMBC, elemental analyses and MS spectrometry. PMID:26729078

  2. Structures of exocyclic R,R- and S,S-N(6),N(6)-(2,3-dihydroxybutan-1,4-diyl)-2'-deoxyadenosine adducts induced by 1,2,3,4-diepoxybutane.

    PubMed

    Kowal, Ewa A; Seneviratne, Uthpala; Wickramaratne, Susith; Doherty, Kathleen E; Cao, Xiangkun; Tretyakova, Natalia; Stone, Michael P

    2014-05-19

    1,3-Butadiene (BD) is an industrial and environmental chemical present in urban air and cigarette smoke, and is classified as a human carcinogen. It is oxidized by cytochrome P450 to form 1,2,3,4-diepoxybutane (DEB); DEB bis-alkylates the N(6) position of adenine in DNA. Two enantiomers of bis-N(6)-dA adducts of DEB have been identified: R,R-N(6),N(6)-(2,3-dihydroxybutan-1,4-diyl)-2'-deoxyadenosine (R,R-DHB-dA), and S,S-N(6),N(6)-(2,3-dihydroxybutan-1,4-diyl)-2'-deoxyadenosine (S,S-DHB-dA) [ Seneviratne , U. , Antsypovich , S. , Dorr , D. Q. , Dissanayake , T. , Kotapati , S. , and Tretyakova , N. ( 2010 ) Chem. Res. Toxicol. 23 , 1556 -1567 ]. Herein, the R,R-DHB-dA and S,S-DHB-dA adducts have been incorporated into the 5'-d(C(1)G(2)G(3)A(4)C(5)X(6)A(7)G(8)A(9)A(10)G(11))-3':5'-d(C(12)T(13)T(14)C(15)T(16)T(17)G(18)T(19)C(20)C(21)G(22))-3' duplex [X(6) = R,R-DHB-dA (R(6)) or S,S-DHB-dA (S(6))]. The structures of the duplexes were determined by molecular dynamics calculations, which were restrained by experimental distances obtained from NMR data. Both the R,R- and S,S-DHB-dA adducts are positioned in the major groove of DNA. In both instances, the bulky 3,4-dihydroxypyrrolidine rings are accommodated by an out-of-plane rotation about the C6-N(6) bond of the bis-alkylated adenine. In both instances, the directionality of the dihydroxypyrrolidine ring is evidenced by the pattern of NOEs between the 3,4-dihydroxypyrrolidine protons and DNA. Also in both instances, the anti conformation of the glycosyl bond is maintained, which combined with the out-of-plane rotation about the C6-N(6) bond, allows the complementary thymine, T(17), to remain stacked within the duplex, and form one hydrogen bond with the modified base, between the imine nitrogen of the modified base and the T(17) N3H imino proton. The loss of the second Watson-Crick hydrogen bonding interaction at the lesion sites correlates with the lower thermal stabilities of the R,R- and S,S-DHB-dA duplexes, as

  3. 1,4-bis(3-oxo-2,3-dihydropyridazin-6-yl)benzene analogues: potent phosphodiesterase inhibitors and inodilators.

    PubMed

    Coates, W J; Prain, H D; Reeves, M L; Warrington, B H

    1990-06-01

    1,4-Bis(3-oxo-2,3-dihydropyridazin-6-yl)benzene and a series of related bis(azinone) compounds were synthesized. These novel compounds were evaluated for inhibition of the low Km, cAMP-selective, cGMP-inhibited phosphodiesterase (PDE III) derived from cat heart and hemodynamic activity in the ganglion- and beta-blocked anesthetized cat. The most potent PDE III inhibitor of the series was 6-[4-(5-methyl-3-oxo-2,3,4,5-tetrahydropyridazin-6-yl)-phenyl]p yridazin- 3(2H)-one (IC50 = 0.07 microM), which also retained the greatest inotrope and vasodilator (inodilator) potency (ED50 for first derivative of left ventricular pressure (dLVP/dt(max)) = 0.02 mumol/kg, ED15 for 15% fall in perfusion pressure = 0.01 mumol/kg). The structure-activity relationships observed within the bis(azinone) series were consistent with those reported for formally analogous 6-(4-substituted-phenyl)pyridazin-3(2H)-one-based PDE III-inhibiting inodilators with less-extended phenyl substituents (see e.g. Sircar et al. J. Med. Chem. 1987, 30, 1955, Moos et al. J. Med. Chem. 1987, 30, 1963). PDE III inhibitory potency is associated with overall planar topology of the phenylpyridazinone moiety and the presence of two critically separated electronegative centers. A methyl group at the 5-position of a dihydropyridazinone ring leads to enhanced potency. However, the generally higher levels of PDE III inhibitory potency shown by compounds in the bis(azinone) series relative to earlier 6-(4-substituted-phenyl)pyridazin-3(2H)-one derivatives appears to derive from a closer to optimal separation of two interacting points in the inhibitor molecule achieved through the more extended bis(azinone) structure. Correlation between the pharmacological and PDE III inhibitory activities of compounds in the bis(azinone) series provides additional evidence for PDE III being an important mediator of inodilator action. PMID:2342068

  4. 2,2-Dimethyl-5-[(2-nitro-anilino)methyl-idene]-1,3-dioxane-4,6-dione.

    PubMed

    He, Yu-Xin; Wu, Jin-Wei; Tong, Rong-Sheng; Shi, Jian-You

    2011-05-01

    The crystal of the title compound, C(13)H(12)N(2)O(6), contains a bifurcated intra-molecular hydrogen bond between the N-H group and one of the O atoms from both the nitro group and the dioxane-4,6-dione moiety. In addition, mol-ecules are linked by a series of inter-molecular C-H⋯O secondary inter-actions. The dihedral angles between the benzene ring and the nitro group and the conjugated part of the dioxane-4,6-dione moiety are 19.1 (2) and 17.89 (7)°, respectively. PMID:21754514

  5. Quasi-three-coordinate iron and cobalt terphenoxide complexes {Ar(iPr8)OM(μ-O)}2 (Ar(iPr8) = C6H-2,6-(C6H2-2,4,6-(i)Pr3)2-3,5-(i)Pr2; M = Fe or Co) with M(III)2(μ-O)2 core structures and the peroxide dimer of 2-oxepinoxy relevant to benzene oxidation.

    PubMed

    Zhao, Pei; Lei, Hao; Ni, Chengbao; Guo, Jing-Dong; Kamali, Saeed; Fettinger, James C; Grandjean, Fernande; Long, Gary J; Nagase, Shigeru; Power, Philip P

    2015-09-21

    The bis(μ-oxo) dimeric complexes {Ar(iPr8)OM(μ-O)}2 (Ar(iPr8) = C6H-2,6-(C6H2-2,4,6-(i)Pr3)2-3,5-(i)Pr2; M = Fe (1), Co (2)) were prepared by oxidation of the M(I) half-sandwich complexes {Ar(iPr8)M(η(6)-arene)} (arene = benzene or toluene). Iron species 1 was prepared by reacting {Ar(iPr8)Fe(η(6)-benzene)} with N2O or O2, and cobalt species 2 was prepared by reacting {Ar(iPr8)Co(η(6)-toluene)} with O2. Both 1 and 2 were characterized by X-ray crystallography, UV-vis spectroscopy, magnetic measurements, and, in the case of 1, Mössbauer spectroscopy. The solid-state structures of both compounds reveal unique M2(μ-O)2 (M = Fe (1), Co(2)) cores with formally three-coordinate metal ions. The Fe···Fe separation in 1 bears a resemblance to that in the Fe2(μ-O)2 diamond core proposed for the methane monooxygenase intermediate Q. The structural differences between 1 and 2 are reflected in rather differing magnetic behavior. Compound 2 is thermally unstable, and its decomposition at room temperature resulted in the oxidation of the Ar(iPr8) ligand via oxygen insertion and addition to the central aryl ring of the terphenyl ligand to produce the 5,5'-peroxy-bis[4,6-(i)Pr2-3,7-bis(2,4,6-(i)Pr3-phenyl)oxepin-2(5H)-one] (3). The structure of the oxidized terphenyl species is closely related to that of a key intermediate proposed for the oxidation of benzene. PMID:26331405

  6. Jensenite, Cu3 Te (super 6+) O6 .2H2O, a new mineral species from the Centennial Eureka Mine, Tintic District, Juab County, Utah

    USGS Publications Warehouse

    Roberts, Andrew C.; Grice, Joel D.; Groat, Lee A.; Criddle, Alan J.; Gault, Robert A.; Erd, Richard C.; Moffatt, Elizabeth A.

    1996-01-01

    Jensenite, ideally Cu 3 Te (super 6+) O 6 .2H 2 O, is monoclinic, P2 1 /n (14), with unit-cell parameters refined from powder data: a 9.204(2), b 9.170(2), c 7.584(1) Aa, beta 102.32(3) degrees , V 625.3(3) Aa 3 , a:b:c 1.0037:1:0.8270, Z = 4. The strongest six reflections of the X-ray powder-diffraction pattern [d in Aa(I)(hkl)] are: 6.428(100)(101,110), 3.217(70)(202), 2.601(40)(202), 2.530(50)(230), 2.144(35)(331) and 1.750(35)(432). The mineral is found on the dumps of the Centennial Eureka mine, Juab County, Utah, where it occurs as isolated crystals or as groups of crystals on drusy white quartz. Associated minerals are mcalpineite, xocomecatlite and unnamed Cu(Mg,Cu,Fe,Zn) 2 Te (super 6+) O 6 .6H 2 O. Individual crystals of jensenite are subhedral to euhedral, and form simple rhombs that are nearly equant. Some crystals are slightly elongate [101], with a length-to-width ratio up to 2:1. The largest crystal is approximately 0.4 mm in size; the average size is between 0.1 and 0.2 mm. Cleavage {101} fair. Forms are: {101} major; {110} medium; {100} minor; {301}, {201}, {203}, {102}, {010} very small. The mineral is transparent, emerald green, with a less intense streak of the same color and an uneven fracture. Jensenite is adamantine, brittle and nonfluorescent; H (Mohs) 3-4; D (calc.) 4.78 for the idealized formula, 4.76 g/cm 3 for the empirical formula. In a polished section, jensenite is very weakly bireflectant and nonpleochroic. In reflected plane-polarized light in air, it is a nondescript grey, and in oil, it is a much darker grey in color with a brownish tint, with ubiquitous bright green internal reflections. Anisotropy is not detectable. Measured values of reflectance, in air and in oil, are tabulated. Electron-microprobe analyses yielded CuO 50.91, ZnO 0.31, TeO 3 38.91, H 2 O (calc.) [8.00], total [98.13] wt.%. The empirical formula, derived from crystal-structure analysis and electron-microprobe analyses, is (Cu (sub 2.92) Zn (sub 0.02) ) (sub

  7. Metal Nitrides Grown from Ca/Li Flux: Ca6Te3N2 and New Nitridoferrate(I) Ca6(LixFe1-x)Te2N3.

    PubMed

    Dickman, Matthew J; Latturner, Susan E

    2016-08-24

    Two new tellurium-containing nitrides were grown from reactions in molten calcium and lithium. The compound Ca6Te3N2 crystallizes in space group R3̅c (a = 12.000(3)Å, c = 13.147(4)Å; Z = 6); its structure is an anti-type of rinneite (K3NaFeCl6) and 2H perovskite related oxides such as Sr3Co2O6. The compound Ca6(LixFe1-x)Te2N3 where x ≈ 0.48 forms in space group P42/m (a = 8.718(3)Å, c = 6.719(2)Å; Z = 2) with a new stuffed anti-type variant of the Tl3BiCl6 structure. Band structure calculations and easily observable red/green dichroic behavior indicate that Ca6Te3N2 is a highly anisotropic direct band gap semiconductor (Eg = 2.5 eV). Ca6(LixFe1-x)Te2N3 features isolated linear N-Fe-N units with iron in the rare Fe(1+) state. The magnetic behavior of the iron site was characterized by magnetic susceptibility measurements, which indicate a very high magnetic moment (5.16μB) likely due to a high degree of spin-orbit coupling. Inherent disorder at the Fe/Li mixed site frustrates long-range communication between magnetic centers. PMID:27479366

  8. Tetrahedral-Network Organo-Zincophosphates: Syntheses and Structures of (N(2)C(6)H(14)).Zn(HPO(4))(2).H(2)O, H(3)N(CH(2))(3)NH(3).Zn(2)(HPO(4))(3) and (N(2)C(6)H(14)).Zn(3)(HPO(4))(4)

    SciTech Connect

    Chavez, Alejandra V.; Hannooman, Lakshitha; Harrison, William T.A.; Nenoff, Tina M.

    1999-05-07

    The solution-mediated syntheses and single crystal structures of (N2C6H14)·Zn(HPO4)2·H2O (I), H3N(CH2)3NH3·Zn2(HPO4)3 (II), and (N2C6H14)·Zn3(HPO4)4 (III) are described. These phases contain vertex-sharing Zn04 and HP04 tetrahedra, accompanied by doubly- protonated organic cations. Despite their formal chemical relationship, as members of the series of t·Znn(HP04)n+1 (t= template, n = 1-3), these phases adopt fimdamentally different crystal structures, as one-dimensional, two-dimensional, and three-dimensional Zn04/HP04 networks, for I, II, and III respectively. Similarities and differences to some other zinc phosphates are briefly discussed. Crystal data: (N2C6H14)·Zn(HP04)2·H20, Mr = 389.54, monoclinic, space group P21/n (No. 14), a = 9.864 (4) Å, b = 8.679 (4) Å, c = 15.780 (3) Å, β = 106.86 (2)°, V= 1294.2 (8) Å3, Z = 4, R(F) = 4.58%, RW(F) = 5.28% [1055 reflections with I >3σ(I)]. H3N(CH2)3NH3·Zn2(HP04)3, Mr = 494.84, monoclinic, space group P21/c (No. 14), a= 8.593 (2)Å, b= 9.602 (2)Å, c= 17.001 (3)Å, β= 93.571 (8)°, V = 1400.0 (5) Å3, Z = 4, R(F) = 4.09%, RW(F) = 4.81% [2794 reflections with I > 3σ (I)]. (N2C6H14)·Zn3(HP04)4, Mr= 694.25, monoclinic, space group P21/n (No. 14), a = 9.535 (2) Å, b = 23.246 (4)Å, c= 9.587 (2)Å, β= 117.74 (2)°, V= 1880.8 (8) Å3, Z = 4, R(F) = 3.23%, RW(F) = 3.89% [4255 reflections with

  9. Sensitivity of 2,6-Diamino-3, 5-Dinitropyrazine-1-Oxide

    SciTech Connect

    Tarver, C M; Urtiew, P A; Tran, T D

    2005-01-20

    The thermal and shock sensitivities of plastic bonded explosive formations based on 2,6-diamino-3,5-dinitropyrazine-1-oxide (commonly called LLM-105 for Lawrence Livermore Molecule No.105) are reported. The One Dimensional Time to Explosion (ODTX) apparatus was used to generate times to thermal explosion at various initial temperatures. A four-reaction chemical decomposition model was developed to calculate the time to thermal explosion versus inverse temperature curve. Three embedded manganin pressure gauge experiments were fired at different initial pressures to measure the pressure buildup and the distance required for transition to detonation. An Ignition and Growth reactive model was calibrated to this shock initiation data. LLM-105 exhibited thermal and shock sensitivities intermediate between those of triaminotrinitrobenzene (TATB) and octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazine (HMX).

  10. Structure activity optimization of 6H-pyrrolo[2,3-e][1,2,4]triazolo[4,3-a]pyrazines as Jak1 kinase inhibitors.

    PubMed

    Friedman, Michael; Frank, Kristine E; Aguirre, Ana; Argiriadi, Maria A; Davis, Heather; Edmunds, Jeremy J; George, Dawn M; George, Jonathan S; Goedken, Eric; Fiamengo, Bryan; Hyland, Deborah; Li, Bin; Murtaza, Anwar; Morytko, Michael; Somal, Gagandeep; Stewart, Kent; Tarcsa, Edit; Van Epps, Stacy; Voss, Jeffrey; Wang, Lu; Woller, Kevin; Wishart, Neil

    2015-10-15

    Previous work investigating tricyclic pyrrolopyrazines as kinase cores led to the discovery that 1-cyclohexyl-6H-pyrrolo[2,3-e][1,2,4]triazolo[4,3-a]pyrazine (12) had Jak inhibitory activity. Herein we describe our initial efforts to develop orally bioavailable analogs of 12 with improved selectivity of Jak1 over Jak2. PMID:26372653

  11. Laboratory Spectra of Mixtures of CH4, C2H6, and CH3OH

    NASA Technical Reports Server (NTRS)

    Mastrapa, Rachel; Berry, Matthew T.; Sandford, Scott

    2011-01-01

    Infrared spectroscopy is commonly used as a tool for identifying the composition of objects in the Solar System and beyond. Using laboratory spectra, optical constants can be calculated and used to create model spectra for comparison to spectra obtained from infrared telescopes. In this study, the optical constants of mixtures of simple organics, including CH4, C2H6, and CH3OH were calculated from 15 to 70 K, in the frequency range of 9000-500 cm(sup -1) (1.1-20 micrometers), at a spectral resolution of 1 cm(sup -1).

  12. Homogeneous lattice disorder and superconducting properties of YBa2Cu3O6.9 films.

    NASA Astrophysics Data System (ADS)

    Pavuna, Davor; Gauzzi, Andrea

    We discuss the striking changes of the superconducting properties of YBa2Cu3O6.9 films to the homogeneous lattice disorder, induced by varying growth temperatures: Tc decreases with increasing disorder, while the width of the resistive transition and the normal state resistivity increase. We estimate the length scale of such dis- order from the broadening DJ of the lt; 005 > X-ray diffraction rocking curves. The suppression of superconductivity and normal conductivity scales as DJ and appears for in-plane lattice coherence lengths rc ≫ 1/DJ smaller than about 10 nm.

  13. High-temperature Raman spectroscopic study of vanadoborate Na3VO2B6O11

    NASA Astrophysics Data System (ADS)

    Ji, Zhang; De-Ming, Zhang; Qing-Li, Zhang; Shao-Tang, Yin

    2016-03-01

    Raman spectra of a vanadoborate (Na3VO2B6O11) crystal from room temperature up to the melting point have been recorded. The main internal vibrational modes of the crystal have been assigned. It was found that all the Raman bands exhibit decreases in frequency and the widths of the Raman bands increase with the increase of temperature. However, no phase transition was observed under 525 °C. The micro-structure of its melt was studied by quantum chemistry ab initio calculation. The continuous three-dimensional network of the crystal collapsed and transformed into VO4 and VBO6 clusters during the melting process with an isomerization reaction from four-coordinated boron to a three-coordinated species. Project supported by the National Natural Science Foundation of China (Grant Nos. 51302268 and 51102239) and the Natural Science Foundation of Anhui Province, China (Grant No. KJ2015A339).

  14. Disproportional proton tautomers of pipecolic acid and 2,6-dichloro-4-nitrophenol in a 2:3 complex

    NASA Astrophysics Data System (ADS)

    Anioła, Michalina; Dega-Szafran, Zofia; Katrusiak, Andrzej; Komasa, Anna; Szafran, Mirosław

    2016-09-01

    A racemic mixture of (R/S)-pipecolic acid (piperidine-2-carboxylic acid, P2C) forms a stable crystalline aggregate with 2,6-dichloro-4-nitrophenol (DCNP) at the unusual 2:3 ratio (1). Complex 1 has been characterized by X-ray analysis, Raman, FTIR and NMR spectra, and its structure (2) has been optimized by the B3LYP/6-31G(d,p) approach. The crystals are monoclinic, P21/n space group. The piperidine rings adopt chair conformations with the equatorial positions of the carboxylic groups. A P2C zwitterion is linked to two 2,6-dichloro-4-nitrophenol molecules through two non-equivalent short COO⋯HO-C hydrogen bonds and a cation (P2C+H) is hydrogen bonded with the DCNP- anion. These P2C molecules are NH⋯O hydrogen bonded. The FTIR spectrum is in agreement with the X-ray studies. The 13C CP MAS spectrum confirms the presence of two different P2C and DCNP units in the complex. In the optimized structure of the isolate aggregate, three DCNP molecules are bonded to two pipecolic acid zwitterions. Charge delocalization has been analyzed using the Natural Bond Orbital (NBO) method.

  15. White emitting Ca2Tb8(SiO4)6O2:Eu2+/Eu3+ phosphors: Photoluminescence and efficient energy transfer

    NASA Astrophysics Data System (ADS)

    Yang, Che-Yuan; Das, Subrata; Som, Sudipta; Lu, Chung-Hsin

    2016-09-01

    Ca2Tb8(SiO4)6O2:Eu2+/Eu3+ phosphors were prepared via solid-state diffusion route in reducing ambience. The structural/elemental analyses indicate the formation of pure phase which accommodates both Eu2+/Eu3+ ions. The shift of Tb3+ excitation band from 238 to 295 nm and increase (1.3×) in excitation intensity with Eu concentration in Ca2Tb8(SiO4)6O2:Eu2+/Eu3+ phosphor is explained on the basis of Tb3+ to Eu3+ energy transfer. Upon various UV excitations (238-380 nm), Ca2Tb8(SiO4)6O2:Eu2+/Eu3+ showed tunable color emission including warm white light. Moreover, the emission intensity only decreased 15% after increasing the temperature to 200 °C, revealing that present phosphors can be suitable for UV-LEDs.

  16. Discovery of sodium R-(+)-4-{2-[5-(2-fluoro-3-methoxyphenyl)-3-(2-fluoro-6-[trifluoromethyl]benzyl)-4-methyl-2,6-dioxo-3,6-dihydro-2H-pyrimidin-1-yl]-1-phenylethylamino}butyrate (elagolix), a potent and orally available nonpeptide antagonist of the human gonadotropin-releasing hormone receptor.

    PubMed

    Chen, Chen; Wu, Dongpei; Guo, Zhiqiang; Xie, Qiu; Reinhart, Greg J; Madan, Ajay; Wen, Jenny; Chen, Takung; Huang, Charles Q; Chen, Mi; Chen, Yongsheng; Tucci, Fabio C; Rowbottom, Martin; Pontillo, Joseph; Zhu, Yun-Fei; Wade, Warren; Saunders, John; Bozigian, Haig; Struthers, R Scott

    2008-12-11

    The discovery of novel uracil phenylethylamines bearing a butyric acid as potent human gonadotropin-releasing hormone receptor (hGnRH-R) antagonists is described. A major focus of this optimization was to improve the CYP3A4 inhibition liability of these uracils while maintaining their GnRH-R potency. R-4-{2-[5-(2-fluoro-3-methoxyphenyl)-3-(2-fluoro-6-[trifluoromethyl]benzyl)-4-methyl-2,6-dioxo-3,6-dihydro-2H-pyrimidin-1-yl]-1-phenylethylamino}butyric acid sodium salt, 10b (elagolix), was identified as a potent and selective hGnRH-R antagonist. Oral administration of 10b suppressed luteinizing hormone in castrated macaques. These efforts led to the identification of 10b as a clinical compound for the treatment of endometriosis.

  17. Cleaner and convenient preparation of 3-(4,6-dimethoxy-pyrimidin-2-yloxy)-2-methyl-phenol.

    PubMed

    Wen, Yue-Zhong; Fang, Zhao-Hua; Liu, Wei-Ping

    2004-08-01

    Environmental concerns have highlighted the need of cleaner technologies. A cleaner, convenient and selective technology has been developed for the preparation of 3-(4,6-dimethoxy-pyrimidin-2-yloxy)-2-methyl-phenol (DPMP) from 2-methyl-benzene-1,3-diol in water as solvent. The isolated yield of DPMP is up to 86% in good selectivity. The product structure was characterized by conventional methods, 1H-NMR and MS. This technology belongs to the modern concept of environmentally friendly low wastes or non-wastes technology (LWNWT).

  18. Thermally stable compositions including 2,4,8,10-tetranitro-5H-pyrido[3',2':4,5][1,2,3]triazolo[1,2-a]benzotriazo- l-6-ium, inner salt

    DOEpatents

    Hiskey, Michael A.; Huynh, My Hang

    2010-01-26

    An explosive formulation including 2,4,8,10-tetranitro-5H-pyrido[3',2':4,5][1,2,3]triazolo[1,2-a]benzotriazo- l-6-ium, inner salt and a high temperature binder is disclosed together with a process of preparing 2,4,8,10-tetranitro-5H-pyrido[3',2':4,5][1,2,3]triazolo[1,2-a]benzotriazo- l-6-ium, inner salt.

  19. Clusters [Co(As3S3)2]2-, [Ni(As3S3)2]2-, and [{Co(en)}63-S)4(AsS3)4]2- with Co-As or Ni-As bonds: solvothermal syntheses and characterizations of thioarsenates containing transition-metal complexes.

    PubMed

    Tang, Chunying; Wang, Fang; Jiang, Wenqing; Zhang, Yong; Jia, Dingxian

    2013-10-01

    Solvothermal reactions of As2O3 and S with CoCl2·6H2O or NiCl2·6H2O in an aqueous solution of dien produced novel thioarsenates [Co(dien)2][Co(As3S3)2] (1) and [Ni(dien)2][Ni(As3S3)2] (2) (dien = diethylenetriamine), and the reaction with CoCl2·6H2O in an aqueous solution of en afforded complex [Hen]2[{Co(en)}63-S)4(AsS3)4] (3) (en = ethylenediamine). In 1 and 2, one transition-metal ion is coordinated by two dien ligands to form [TM(dien)2](2+) (TM = Co, Ni) complex cations. The As3S3 unit coordinates to the other TM(II) ion with both As- and S-donor atoms to form the [TM(As3S3)2](2-) anionic cluster, in which TMAs2, TMAs2S2, and TMAs3S2 rings are formed. In 3, each Co(3+) ion is coordinated by an en ligand. Six Co(en) units are interlinked by four μ3-S and four AsS3 ligands to form a [{Co(en)}63-S)4(AsS3)4](2-) cluster containing an adamantane-like Co6S4 core. The AsS3 unit coordinates to Co atom in the η(1)-As1,η(2)-S coordination mode with As binding Co(1) and S(1) binding Co(1) and Co(2). The As3S3 and AsS3 ligands with both As- and S-donor atoms in 1-3 have never been obtained in amine solution before. The same reactions in pure dien and en solvents afforded compounds [Co(dien)2]3[As3S6]2 (4) and [Co(en)3]2As2S5 (5) containing discrete anions [As3S6](3-) and [As2S5](4-), respectively. The band gaps of 1-3 are in the range of 1.37-1.55 eV, and the band gaps of 4 and 5 are 2.24 and 2.26 eV, which show the influence of the coordination mode of thioarsenate ligands on the electronic transitions in the TM-thioarsenates.

  20. Synthesis, structural characterization, electrical properties and antioxidant activity of [p-(NH3)C6H4NH3]3P6O18·6H2O

    NASA Astrophysics Data System (ADS)

    Fezai, Ramzi; Mezni, Ali; Kahlaoui, Messaoud; Rzaigui, Mohamed

    2016-09-01

    Single crystals of a novel organic cyclohexaphosphate, [p-(NH3)C6H4NH3]3P6O18.6H2O, have been prepared in aqueous solution. Its crystal structure can be described by a three-dimensional framework where the P6O186- rings are interconnected by hydrogen bonds to form anionic layers between which organic cations are located. Hydrogen bonding network connecting the different components is given. The thermal stability and spectroscopic properties of this material are given too. Its DC and AC electrical conductivities, modulus analysis and dielectric constants have been investigated. The AC conductivity is found to obey the universal power law. The DC electrical conductivity indicates a semiconductor behavior. The kind of the observed conduction is protonic by translocation. X-rays structural and electrical results are correlated. This compound has also been screened for its antioxidant activity, determined in vitro, using 1,1-diphenyl-2-picrylhydrazyl, reducing power, hydroxyl scavenging ability and ferrous ion chelating (FIC) methods and with ascorbic acid as reference.

  1. Al6Ti2O13, a new phase in the Al2O3-TiO2 system.

    PubMed

    Norberg, Stefan T; Hoffmann, Stefan; Yoshimura, Masahiro; Ishizawa, Nobuo

    2005-03-01

    The compound Al6Ti2O13 (hexaaluminium dititanium tridecaoxide) has been synthesized using an arc-imaging furnace, which allows fast cooling of melted oxides. The structure consists of infinite double chains of polyhedra running along the c axis. These chains are built up by four kinds of strongly distorted oxygen octahedra randomly occupied by either Ti or Al (point symmetry m or m2m), and by trigonal bipyramids exclusively occupied by Al (point symmetry m2m).

  2. Star Formation in the Southern Dark Cloud DC 296.2-3.6

    NASA Astrophysics Data System (ADS)

    Persi, P.; Gómez, M.; Tapia, M.; Roth, M.; de Buizer, J. M.; Marenzi, A. R.

    2008-06-01

    We report near- and mid-infrared (IR) images of the southern hemisphere dark cloud DC 296.2-3.6 associated with IRAS 11431 - 6516. The Ks and L' images show the presence of an IR nebulosity at the center of the dark cloud (DC). From the analysis of the near-IR color-color diagrams we have identified a young stellar population in the region. Five of these young stellar objects, here named A, B, C, D, and E, were also detected in the mid-IR. Sources B, D, and E are Class I-II T Tauri as suggested by the analysis of their spectral energy distributions. In addition, source E shows a long-term near-IR variability. The near-IR color-color diagrams indicate the presence of circumstellar dust envelope in sources A, B, D, and E, while the fit of SEDs of the intermediate- and low-mass objects A and B with a radiation transfer model including infalling envelope+disk+central source suggests circumstellar disks around these two objects. These results indicate that DC 296.2-3.6, located in the far Carina arm, is associated with an embedded cluster of low-mass young stellar objects.

  3. Collisional quenching reaction rate coefficients of N2 (A3Σu+) by C2F6 and C3F8

    NASA Astrophysics Data System (ADS)

    Suzuki, Susumu; Kuboaki, Masaru; Itoh, Haruo

    2015-09-01

    The collisional quenching reaction rate coefficient of N2 (A3Σu+) by various air pollutant gases were determined from the measurement of the effective lifetime of N2 (A3Σu+) in pure N2 (5-nine) with a small amount of air pollutant gases as an admixture. Derivation of the rate coefficient was performed the waveform analysis of the transient ionization current after turning off the UV light in the Townsend discharge. In this paper, we report that the obtained collisional quenching reaction rate coefficients of N2 (A3Σu+) by C2F6 and C3F8 are (2.3 +/- 1.8) × 10-15 cm3/s and (1.6 +/- 0.8) × 10-14 cm3/s, respectively. Furthermore, we investigate the relationship between the rate coefficient and the mass number of their quenching molecular gases. Firstly, it is confirmed that the rate coefficient take large value with an increase in the mass number of the quenching gases. Secondly, if H atom is included in the gas molecules such as CH4, C2F6 and C3F8 the rate coefficient take large value, but if the molecules including F atom such as C2F6 and C3F8 instead of H atom in this study, more smaller values of the collisional quenching reaction rate coefficient are observed.

  4. AGR-1 Fuel Compact 6-3-2 Post-Irradiation Examination Results

    SciTech Connect

    Paul demkowicz; jason Harp; Scott Ploger

    2012-12-01

    Destructive post-irradiation examination was performed on fuel Compact 6-3-2, which was irradiated in the AGR-1 experiment to a final compact average burnup of 11.3% FIMA and a time-average, volume-average temperature of 1070°C. The analysis of this compact was focused on characterizing the extent of fission product release from the particles and examining particles to determine the condition of the kernels and coating layers. The work included deconsolidation of the compact and leach-burn-leach analysis, visual inspection and gamma counting of individual particles, measurement of fuel burnup by several methods, metallurgical preparation of selected particles, and examination of particle cross-sections with optical microscopy. A single particle with a defective SiC layer was identified during deconsolidation-leach-burn-leach analysis, which is in agreement with previous measurements showing elevated cesium in the Capsule 6 graphite fuel holder associated with this fuel compact. The fraction of the compact europium inventory released from the particles and retained in the matrix was relatively high (approximately 6E-3), indicating release from intact particle coatings. The Ag-110m inventory in individual particles exhibited a very broad distribution, with some particles retaining =80% of the predicted inventory and others retaining less than 25%. The average degree of Ag-110m retention in 60 gamma counted particles was approximately 50%. This elevated silver release is in agreement with analysis of silver on the Capsule 6 components, which indicated an average release of 38% of the Capsule 6 inventory from the fuel compacts. In spite of the relatively high degree of silver release from the particles, virtually none of the Ag-110m released was found in the compact matrix, and presumably migrated out of the compact and was deposited on the irradiation capsule components. Release of all other fission products from the particles appears to be less than a single

  5. 2-(4-Methyl-phen-yl)-6-nitro-1,3-benzoxazole.

    PubMed

    Centore, Roberto; Piccialli, Vincenzo; Tuzi, Angela

    2013-05-01

    The title compound, C14H10N2O3, is a π-conjugated mol-ecule containing a benzoxazole aromatic fused heterobicycle. The benzoxazole ring system is planar within 0.01 Å. The mol-ecule assumes an approximately flat conformation, the benzoxazole ring system forming dihedral angles of 6.52 (12) and 7.4 (3)° with the benzene ring and the nitro group, respectively. In the crystal, mol-ecules are connected by very weak C-H⋯O hydrogen inter-actions, forming chains running parallel to the a or c axes. The methyl H atoms are disordered over two sets of sites of equal occupancy rotated by 60°.

  6. 40 CFR 721.10018 - Calcium hydroxide oxide silicate (Ca6(OH)2O2(Si2O5)3).

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... substance identified as calcium hydroxide oxide silicate (Ca6(OH)2O2(Si2O5)3) (PMN P-01-442; CAS No. 13169...(OH)2O2(Si2O5)3). 721.10018 Section 721.10018 Protection of Environment ENVIRONMENTAL PROTECTION... New Uses for Specific Chemical Substances § 721.10018 Calcium hydroxide oxide silicate...

  7. 40 CFR 721.10018 - Calcium hydroxide oxide silicate (Ca6(OH)2O2(Si2O5)3).

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... substance identified as calcium hydroxide oxide silicate (Ca6(OH)2O2(Si2O5)3) (PMN P-01-442; CAS No. 13169...(OH)2O2(Si2O5)3). 721.10018 Section 721.10018 Protection of Environment ENVIRONMENTAL PROTECTION... New Uses for Specific Chemical Substances § 721.10018 Calcium hydroxide oxide silicate...

  8. 40 CFR 721.10018 - Calcium hydroxide oxide silicate (Ca6(OH)2O2(Si2O5)3).

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... substance identified as calcium hydroxide oxide silicate (Ca6(OH)2O2(Si2O5)3) (PMN P-01-442; CAS No. 13169...(OH)2O2(Si2O5)3). 721.10018 Section 721.10018 Protection of Environment ENVIRONMENTAL PROTECTION... New Uses for Specific Chemical Substances § 721.10018 Calcium hydroxide oxide silicate...

  9. 40 CFR 721.10018 - Calcium hydroxide oxide silicate (Ca6(OH)2O2(Si2O5)3).

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... substance identified as calcium hydroxide oxide silicate (Ca6(OH)2O2(Si2O5)3) (PMN P-01-442; CAS No. 13169...(OH)2O2(Si2O5)3). 721.10018 Section 721.10018 Protection of Environment ENVIRONMENTAL PROTECTION... New Uses for Specific Chemical Substances § 721.10018 Calcium hydroxide oxide silicate...

  10. 40 CFR 721.10018 - Calcium hydroxide oxide silicate (Ca6(OH)2O2(Si2O5)3).

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... substance identified as calcium hydroxide oxide silicate (Ca6(OH)2O2(Si2O5)3) (PMN P-01-442; CAS No. 13169...(OH)2O2(Si2O5)3). 721.10018 Section 721.10018 Protection of Environment ENVIRONMENTAL PROTECTION... New Uses for Specific Chemical Substances § 721.10018 Calcium hydroxide oxide silicate...

  11. Construction of New Coordination Polymers from 4'-(2,4-disulfophenyl)- 3,2':6'3"-terpyridine: Polymorphism, pH-dependent syntheses, structures, and properties

    NASA Astrophysics Data System (ADS)

    Zhang, Li; Li, Chao-Jie; He, Jia-En; Chen, Yin-Yu; Zheng, Sheng-Run; Fan, Jun; Zhang, Wei-Guang

    2016-01-01

    Nine new coordination compounds, namely, [Co(HDSPTP)2(H2O)4]·4H2O (H2DSPTP=4'-(2,4-disulfophenyl)-3,2':6'3"-terpyridine, 1 and 2), {[Ni(DSPTP)(H2O)4]·3H2O}n (3), {[Cu(HDSPTP)2(H2O)3]·8H2O}n (4), {[Cu(HDSPTP)2(H2O)36H2O}n (5), {[Cu(DSPTP)(H2O)2]·H2O}n (6), {[Zn(DSPTP)(H2O)22H2O}n (7), {[Cd(DSPTP)(H2O)22H2O}n (8), and [Ag2(DSPTP)(H2O)]n (9), were constructed based on a new ligand containing both terpyridyl and sulfo groups. The reactions of H2DSPTP with Co(NO3)2.6H2O resulted in two mononuclear complexes (compounds 1 and 2). They are polymorphisms that display different hydrogen bonding networks. They are selectively synthesized by altering the added alkalis. The reaction of H2DSPTP with Ni(NO3)2·6H2O resulted in a 1D "S-shaped" coordination chain (compound 3). The reactions of Cu(II) with H2DSPTP at different pH value resulted in the following three compounds: two kinds of 1D chains obtained at pH 3.0 and 4.0 for compounds 4 and 5, respectively, and a 3D framework based on binuclear ring units with 4-connected sra topology (Compound 6). The reactions of H2DSPTP with ds-block ions resulted in the following three compounds: a Zn(II) (compound 7) and a Cd(II) (compound 8) 3D frameworks with structures similar to that in compound 6, and a 3D framework based on tetranuclear Ag(I) SBUs with binodal (4,8)-connected flu type 3D framework topology. The structural diversity is mainly attributed to the rich coordination modes (from monodentate to μ7-mode) and conformations (cis-cis and cis-trans) of HDSPTP-/DSPTP2- ligands and the metal center and can be controllable synthesized by altering the alkalis, and pH value. Thermal stability of all compounds was performed, and the thermal behaviors of compounds 6 and 8 were further explored by PXRD. Compound 6 exhibits low thermal stability and undergo a crystalline-crystalline-amorphous phase transition as temperature increases from 25 °C to 200 °C, and show amorphous-crystalline phase transition when rehydrated

  12. The high temperature creep deformation of Si3N4-6Y2O3-2Al2O3

    NASA Technical Reports Server (NTRS)

    Todd, J. A.; Xu, Zhi-Yue

    1989-01-01

    The creep properties of silicon nitride containing 6 wt percent yttria and 2 wt percent alumina have been determined in the temperature range 1573 to 1673 K. The stress exponent, n, in the equation epsilon dot varies as sigma sup n, was determined to be 2.00 + or - 0.15 and the true activation energy was found to be 692 + or - 25 kJ/mol. Transmission electron microscopy studies showed that deformation occurred in the grain boundary glassy phase accompanied by microcrack formation and cavitation. The steady state creep results are consistent with a diffusion controlled creep mechanism involving nitrogen diffusion through the grain boundary glassy phase.

  13. The high temperature creep deformation of Si3N4-6Y2O3-2Al2O3

    NASA Technical Reports Server (NTRS)

    Todd, J. A.; Xu, Zhi-Yue

    1988-01-01

    The creep properties of silicon nitride containing 6 wt percent yttria and 2 wt percent alumina have been determined in the temperature range 1573 to 1673 K. The stress exponent, n, in the equation epsilon dot varies as sigma sup n, was determined to be 2.00 + or - 0.15 and the true activation energy was found to be 692 + or - 25 kJ/mol. Transmission electron microscopy studies showed that deformation occurred in the grain boundary glassy phase accompanied by microcrack formation and cavitation. The steady state creep results are consistent with a diffusion controlled creep mechanism involving nitrogen diffusion through the grain boundary glassy phase.

  14. Microwave determination of the quasiparticle scattering time in YBa2Cu3O6.95

    NASA Astrophysics Data System (ADS)

    Bonn, D. A.; Liang, Ruixing; Riseman, T. M.; Baar, D. J.; Morgan, D. C.; Zhang, Kuan; Dosanjh, P.; Duty, T. L.; Macfarlane, A.; Morris, G. D.; Brewer, J. H.; Hardy, W. N.; Kallin, C.; Berlinsky, A. J.

    1993-05-01

    We report microwave surface resistance (Rs) measurements on two very-high-quality YBa2Cu3O6.95 crystals which exhibit extremely low residual loss at 1.2 K (2-6 μΩ at 2 GHz), a broad, reproducible peak at around 38 K, and a rapid increase in loss, by 4 orders of magnitude, between 80 and 93 K. These data provide one ingredient in the determination of the temperature dependence of the real part of the microwave conductivity, σ1(T), and of the quasiparticle scattering time. The other necessary ingredient is an accurate knowledge of the magnitude and temperature dependence of the London penetration depth, λ(T). This is derived from published data, from microwave data of Anlage, Langley, and co-workers and from, high-quality μSR data. We infer, from a careful analysis of all available data, that λ2(0)/λ2(T) is well approximated by the simple function 1-t2, where t=T/Tc, and that the low-temperature data are incompatible with the existence of an s-wave, BCS-like gap. Combining the Rs and λ(T) data, we find that σ1(T), has a broad peak around 32 K with a value about 20 times that at Tc. Using a generalized two-fluid model, we extract the temperature dependence of the quasiparticle scattering rate which follows an exponential law, exp(T/T0), where T0~=12 K, for T between 15 and 84 K. Such a temperature dependence has previously been observed in measurements of the nuclear spin-lattice relaxation rate. Both the uncertainties in our analysis and the implications for the mechanism of high-temperature superconductivity are discussed.

  15. Synthesis, click reaction, molecular structure, spectroscopic and DFT computational studies on 3-(2,6-bis(trifluoromethyl)phenoxy)-6-(prop-2-yn-1-yloxy)phthalonitrile

    NASA Astrophysics Data System (ADS)

    Hasan, Muhammad; Shalaby, Mona

    2016-06-01

    The compound 3-(2,6-bis(trifluoromethyl)phenoxy)-6-(prop-2-yn-1-yloxy)phthalonitrile has been synthesized and confirmed by different characterization techniques such as elemental analysis, IR, UV-vis spectroscopy, and X-ray single-crystal determination. The molecular geometry from X-ray determination of this compound in the ground state has been compared using the Hartree-Fock (HF) and density functional theory (DFT) with the 6-31G(d) basis set. This compound reacted with sugar azide via click reaction to form triazol ring. The synergy between carbohydrate molecule and fluorinated organic compound achieved novel synthetic pathways, properties, and applications in chemistry science.

  16. Quadrupolar susceptibility of LiTmF4 crystal and the nature of forbidden 3H62)-3F22) transition

    NASA Astrophysics Data System (ADS)

    Altshuler, N. S.; Larionov, Alexander L.; Rodionova, M. P.; Stolov, A. L.

    2002-07-01

    The narrow low intensity line with maximum at (lambda) -1 equals 15104 cm-1 and width (delta) equals 0.7 cm-1 at T equals 4.2 K have been detected in absorption spectrum of regular LiTmF4 crystal. The observed line belongs to transition form ground state 3H6((Gamma) 2) to lowest level (Gamma) 2 of 3F2 term of Tm3+(4f12) ion. The perturbation, which induces (Gamma) 2 - (Gamma) 2 transition, does not break S4 symmetry of Tm3+ sites. The perturbation of this kind is the interaction of Tm3+ 4f-electrons with electric field, created by quadrupolar moments of lattice ions, which are induced, int urn, by incident electromagnetic wave. To calculate the components of the quadrupolar moment tensors for ions in LiTmF4 single crystal, we have formulated and solved the system of self-consistent linear equations. We take into account interactions between all induced dipolar and quadrupolar moments and their interactions with electric fields of incident wave. The calculated transition probailities per second are in qualitative accordance with experimental data.

  17. 6-Methyl-2-oxo-N-(quinolin-6-yl)-2H-chromene-3-carboxamide: crystal structure and Hirshfeld surface analysis

    PubMed Central

    Gomes, Lígia R.; Low, John Nicolson; Fonseca, André; Matos, Maria João; Borges, Fernanda

    2016-01-01

    The title coumarin derivative, C20H14N2O3, displays intra­molecular N—H⋯O and weak C—H⋯O hydrogen bonds, which probably contribute to the approximate planarity of the mol­ecule [dihedral angle between the coumarin and quinoline ring systems = 6.08 (6)°]. The supra­molecular structures feature C—H⋯O hydrogen bonds and π–π inter­actions, as confirmed by Hirshfeld surface analyses. PMID:27536395

  18. Scaling Between Localization Length and TC in Disordered YBa2Cu3 O6.9

    NASA Astrophysics Data System (ADS)

    Gauzzi, Andrea; Pavuna, Davor

    We quantitatively study the effect of growth-induced reduction of long range structural order on the superconducting transition in epitaxial YBa2Cu3O6.9 films. The corresponding reduction of structural coherence length rc is determined from the width of X-ray diffraction rocking curves. Tc measurements in the films give evidence for the validity of the empirical scaling relation ΔTc~ rc,ab-2, where ΔTc is the disorder-induced reduction of Tc and rc,ab is the structural coherence length in the ab-plane. To explain this algebraic law we propose a simple phenomenological model based on the disorder-induced localization of the charge carriers within each ordered domain of size rc,ab. This picture enables us to precisely determine the Ginzburg-Landau superconducting coherence length in the ab-plane, and we obtain ξab=1.41±0.04 nm.

  19. Preliminary toxicology study of 3,6-diamino-1,2,4,5-tetrazine

    SciTech Connect

    London, J.E.

    1993-03-01

    The calculated acute oral LD 30/50 (lethal dose for 50% of the animals occurring within 30 days after compound administration) value for 3,6-diamino-1,2,4,5-tetrazine (DATZ) was 863 mg/kg in rats. According to classical guidelines, DATZ would be considered slightly to moderately toxic for rats. The calculated acute oral LD {sub 30/50} value was 2,288 mg/kg in mice and would be considered slightly to moderately toxic for mice. Skin application studies using rabbits demonstrated DATZ to be a nonirritant. The eye study using rabbits disclosed DATZ to be a very mild irritant. The sensitization study using guinea pigs did not show DATZ to have potential sensitizing properties.

  20. Preliminary toxicology study of 3,6-diamino-1,2,4,5-tetrazine

    SciTech Connect

    London, J.E.

    1993-03-01

    The calculated acute oral LD 30/50 (lethal dose for 50% of the animals occurring within 30 days after compound administration) value for 3,6-diamino-1,2,4,5-tetrazine (DATZ) was 863 mg/kg in rats. According to classical guidelines, DATZ would be considered slightly to moderately toxic for rats. The calculated acute oral LD [sub 30/50] value was 2,288 mg/kg in mice and would be considered slightly to moderately toxic for mice. Skin application studies using rabbits demonstrated DATZ to be a nonirritant. The eye study using rabbits disclosed DATZ to be a very mild irritant. The sensitization study using guinea pigs did not show DATZ to have potential sensitizing properties.

  1. Synthesis of Substituted 2,3,5,6-tetraarylbenzo(1,2-b:5,4-b')difurans

    NASA Technical Reports Server (NTRS)

    Abdul-Aziz, Mahmoud; Auping, Judith V.; Meador, Michael A.

    1995-01-01

    A series of substituted 2,3,5,6-tetraarylbenzo(l,2-b:5,4-b')difurans 1 was synthesized. This synthesis is based upon the photocyclization of 2,5-dibenzoylresorcinol dibenzyl ethers to the corresponding tetrahydrobenzo(1,2-b:5,4-b')difurans. Treatment of the photoproducts with methanesulfonyl chloride in pyridine afforded 1 in overall yields ranging from 30-72%. A number of these compounds have high fluorescence quantum yields (of phi(sub f) = 0.76-0.90), and their fluorescence spectra exhibit large solvatochromic shifts. These compounds may be suitable for use as fluorescent probes.

  2. A DFT study of the [3 + 2] versus [4 + 2] cycloaddition reactions of 1,5,6-trimethylpyrazinium-3-olate with methyl methacrylate.

    PubMed

    Domingo, Luis R; Sáez, Jose A; Joule, John A; Rhyman, Lydia; Ramasami, Ponnadurai

    2013-02-15

    The reaction between 1,5,6-trimethylpyrazinium-3-olate and methyl methacrylate (MMA) yielding a lactone-lactam has been studied using the DFT method at the B3LYP/6-31G(d) level. It is concluded that formation of the lactone-lactam is a domino process involving three consecutive reactions: (i) a 1,3-dipolar cycloaddition (13DC) reaction between the pyrazinium-3-olate and MMA yielding a [3 + 2] cycloadduct (CA); (ii) a skeletal rearrangement, which converts the [3 + 2] CA into a formal [4 + 2] CA, possessing a diazabicyclo[2.2.2]octane structure; and finally, (iii) an S(N)2 reaction, promoted by halide anion, with concomitant nucleophilic attack of the created carboxylate anion on an iminium carbon with formation of the lactone ring present in the lactone-lactam. Analysis of the four competitive channels associated with the 13DC reaction indicates that this cycloaddition takes place with complete endo stereoselectivity and 6 regioselectivity, yielding [3 + 2] CA. The subsequent skeletal rearrangement also takes place in an elementary step via a non-concerted mechanism. Electron localization function bonding analysis makes it possible to establish that the bicyclo[2.2.2]octane skeleton present in the lactone-lactam complex structure is not attained via a Diels-Alder reaction between pyrazinium-3-olate and MMA. PMID:23342990

  3. A DFT study of the [3 + 2] versus [4 + 2] cycloaddition reactions of 1,5,6-trimethylpyrazinium-3-olate with methyl methacrylate.

    PubMed

    Domingo, Luis R; Sáez, Jose A; Joule, John A; Rhyman, Lydia; Ramasami, Ponnadurai

    2013-02-15

    The reaction between 1,5,6-trimethylpyrazinium-3-olate and methyl methacrylate (MMA) yielding a lactone-lactam has been studied using the DFT method at the B3LYP/6-31G(d) level. It is concluded that formation of the lactone-lactam is a domino process involving three consecutive reactions: (i) a 1,3-dipolar cycloaddition (13DC) reaction between the pyrazinium-3-olate and MMA yielding a [3 + 2] cycloadduct (CA); (ii) a skeletal rearrangement, which converts the [3 + 2] CA into a formal [4 + 2] CA, possessing a diazabicyclo[2.2.2]octane structure; and finally, (iii) an S(N)2 reaction, promoted by halide anion, with concomitant nucleophilic attack of the created carboxylate anion on an iminium carbon with formation of the lactone ring present in the lactone-lactam. Analysis of the four competitive channels associated with the 13DC reaction indicates that this cycloaddition takes place with complete endo stereoselectivity and 6 regioselectivity, yielding [3 + 2] CA. The subsequent skeletal rearrangement also takes place in an elementary step via a non-concerted mechanism. Electron localization function bonding analysis makes it possible to establish that the bicyclo[2.2.2]octane skeleton present in the lactone-lactam complex structure is not attained via a Diels-Alder reaction between pyrazinium-3-olate and MMA.

  4. Standard enthalpies of formation of perfluoro(2-methyl-3-oxa)hexanoic and perfluoro(2,5-dimethyl-3,6-dioxa)nonanoic acids

    NASA Astrophysics Data System (ADS)

    Lukyanova, V. A.; Papina, T. S.

    2013-02-01

    The energies of combustion of perfluoro(2-methyl-3-oxa)hexanoic and perfluoro(2,5-dimethyl-3,6-dioxa)nonanoic acids are for the first time measured in a calorimeter with a rotating platinized bomb and used to calculate the standard enthalpies of formation of these compounds in the liquid state. Based on the enthalpies of formation, the contribution from the [-CF2OCF(CF3)-] group to the enthalpies of formation of perfluoro acids is calculated.

  5. Magnetic and electronic correlations in YBa sub 2 Cu sub 3 O sub 6+x

    SciTech Connect

    Tranquada, J.M.

    1989-01-01

    YBa{sub 2}Cu{sub 3}O{sub 6+x} is an antiferromagnetic insulator in its tetragonal phase at small x, and it becomes a superconducting metal in the large x orthorhombic phase. The transition between the two phases is controlled by the orientational ordering of CuO{sub x} chain segments and dielectric screening by the BaO layers. In the orthorhombic phase, holes from the chains are transferred to the CuO{sub 2} planes, and the superconducting transition temperature scales with the density of O 2p holes. The antiferromagnetic ordering in the tetragonal phase is dominated by localized Cu moments in the CuO{sub 2} planes. The two-dimensional (2D) coupling between those spins is unusually strong. The interaction between nearest-neighbor planes is sufficiently strong that spins in bilayers remain highly correlated well above the Neel temperature. Long-range order is destroyed when a significant density of O 2p holes is present in the planes; however, there is evidence that Cu moments survive and interact in the metallic phase. 55 refs., 13 figs.

  6. Mobile Column Measurements of HCHO, NO2, NH3, and C2H6 in Colorado during FRAPPE

    NASA Astrophysics Data System (ADS)

    Kille, N.; Volkamer, R. M.; Baidar, S.; Ortega, I.; Sinreich, R.; Hannigan, J. W.; Cooper, O. R.; Nussbaumer, E.; Pfister, G.

    2015-12-01

    Gases from anthropogenic sources have the potential to have a profound impact on air quality. Emissions from large cattle feedlots and ONG (Oil and Natural Gas) sites are comprised of NH3 (ammonia) and C2H6 (ethane) as pollutants. C2H6 contributes to photochemical ozone (O3) production and oxidation production of HCHO (formaldehyde). NH3 is a major source for reactive nitrogen to form particulate matter 2.5, which negatively affects human health. NO2 (nitrogen dioxide), emitted during combustion, is considered a large-scale pollutant and contributes to the formation of O3. Deploying an innovative suite of remote sensing instruments in a mobile laboratory, a Multi Axis Differential Optical Absorption Spectrometer (MAX-DOAS), a UV-Vis Spectrometer, and a Fourier Transform Infrared Spectrometer, we obtain mobile column measurements at high spatial and temporal resolution, 2 seconds for the UV-Vis and IR spectrometers and 20 seconds for the MAX-DOAS. Within the scope of the Front Range Air Pollution and Photochemistry Experiment (FRAPPE) we measure total columns of HCHO, NO2, NH3, and C2H6 using the University of Colorado mobile laboratory. Emissions of urban areas, agriculture, and ONG sites were studied. For the measurement of total columns the solar occultation flux method has been applied. We measured significant variability in the columns. The measurement of total columns allows one to determine the emission flux and source strength when driving a closed box around or upwind and downwind of a source with the mobile laboratory. We present results from select research drives.

  7. Modified kagome physics in the natural spin-1/2 kagome lattice systems: kapellasite Cu3Zn(OH)6Cl2 and haydeeite Cu3Mg(OH)6Cl2.

    PubMed

    Janson, O; Richter, J; Rosner, H

    2008-09-01

    The recently discovered natural minerals Cu3Zn(OH)6Cl2 and Cu3Mg(OH)6Cl2 are spin 1/2 systems with an ideal kagome geometry. Based on electronic structure calculations, we develop a realistic model which includes couplings across the kagome hexagons beyond the original kagome model that are intrinsic in real kagome materials. Exact diagonalization studies for the derived model reveal a strong impact of these couplings on the magnetic ground state. Our predictions could be compared to and supplied with neutron scattering, thermodynamic data, and NMR data.

  8. 2-Amino-6-[(2,6-dichloro­phen­yl)imino]-3-oxocyclo­hexa-1,4-dienecarbaldehyde

    PubMed Central

    Neves, Cláudia M. B.; Fernandes, José A.; Simões, Mário M. Q.; Neves, M. Graça P. M. S.; Cavaleiro, José A. S.; Almeida Paz, Filipe A.

    2011-01-01

    The title compound, C13H8Cl2N2O2, was obtained by the oxidation of diclofenac {systematic name: 2-[2-(2,6-dichloro­phenyl­amino)­phen­yl]acetic acid}, an anti-inflammatory drug, with hydrogen peroxide catalysed by chlorido[5,10,15,20-tetra­kis­(2,6-dichloro­phen­yl)porphyrinato]manganese(III), using ammonium acetate as co-catalyst. The asymmetric unit contains two crystallographically independent mol­ecules of the title compound (Z′ = 2). The close packing of individual mol­ecules is mediated by a series of strong and rather directional N—H⋯Cl and N—H⋯O hydrogen bonds, plus weak π–π [distance between the individual double bonds of symmetry-related imino­quinone rings = 3.7604 (13) Å] and Cl⋯O inter­actions [3.0287 (18) Å]. PMID:22220038

  9. Imaging the environment of a z = 6.3 submillimeter galaxy with SCUBA-2

    SciTech Connect

    Robson, E. I.; Holland, W. S.; Ivison, R. J.; Smail, Ian; Geach, J. E.; Gibb, A. G.; Riechers, D.; Ade, P. A. R.; Bintley, D.; Bock, J.; Chapin, E. L.; Chapman, S. C.; Clements, D. L.; Conley, A.; Cooray, A.; Dunlop, J. S.; Farrah, D.; and others

    2014-09-20

    We describe a search for submillimeter emission in the vicinity of one of the most distant, luminous galaxies known, HerMES FLS3, at z = 6.34, exploiting it as a signpost to a potentially biased region of the early universe, as might be expected in hierarchical structure formation models. Imaging to the confusion limit with the innovative, wide-field submillimeter bolometer camera, SCUBA-2, we are sensitive to colder and/or less luminous galaxies in the surroundings of HFLS3. We use the Millennium Simulation to illustrate that HFLS3 may be expected to have companions if it is as massive as claimed, but find no significant evidence from the surface density of SCUBA-2 galaxies in its vicinity, or their colors, that HFLS3 marks an overdensity of dusty, star-forming galaxies. We cannot rule out the presence of dusty neighbors with confidence, but deeper 450 μm imaging has the potential to more tightly constrain the redshifts of nearby galaxies, at least one of which likely lies at z ≳ 5. If associations with HFLS3 can be ruled out, this could be taken as evidence that HFLS3 is less biased than a simple extrapolation of the Millennium Simulation may imply. This could suggest either that it represents a rare short-lived, but highly luminous, phase in the evolution of an otherwise typical galaxy, or that this system has suffered amplification due to a foreground gravitational lens and so is not as intrinsically luminous as claimed.

  10. Syntheses of 3-[(Alkylamino)methylene]-6-methylpyridine-2,4(1H,3H)-diones, 3-Substituted 7-Methyl-2H-pyrano[3,2-c]pyridine-2,5(6H)-dione Fluorescence Probes, and Tetrahydro-1H,9H-2,10-dioxa-9-azaanthracen-1-ones

    PubMed Central

    Prior, Allan M.; Gunaratna, Medha J.; Kikuchi, Daisuke; Desper, John; Kim, Yunjeong; Chang, Kyeong-Ok; Maezawa, Izumi; Jin, Lee-Way; Hua, Duy H.

    2014-01-01

    Various condensation and ring-closing reactions were used for the syntheses of 3-[(alkylamino)methylene]-6-methylpyri-dine-2,4(1H,3H)-diones, bicyclic pyridinones, and tricyclic morpholinopyrones. For instance, 3-[(dialkylamino)methylene]-6-methylpyridine-2,4(1H,3H)-diones were synthesized from the condensation of dialkylamines and 3-formyl-4-hydroxy-6-methylpyridin-2(1H)-one. 3-Formyl-4-hydroxy-6-methylpyridin-2(1H)-one, derived from 3-formyl-4-hydroxy-6-methylpyridin-2(1H)-one, was used to construct a number of bicyclic pyridinones via a one-pot Knoevenagal and intramolecular lactonization reaction. Tricyclic morpholinopyrones were assembled from a dialkylation reaction involving a dinucleophile, 3-amino-4-hydroxy-6-methyl-2H-pyran-2-one, and a dielectrophile, trans-3,6-dibromocyclohexene. Depending on the reaction conditions, isomers of the tricyclic molecules can be selectively produced, and their chemical structures were unequivocally determined using single-crystal X-ray analyses and 2D COSY spectroscopy. The fluorescently active bicyclic pyridinone compounds show longer absorption (368–430 nm; maximum) and emission wavelengths (450–467 nm) than those of 7-amino-4-methylcoumarin (AMC; λabs,max = 350 nm; λem = 430 nm) suggesting these molecules, such as 3-(2-aminoacetyl)-7-methyl-2H-pyrano[3,2-c]pyridine-2,5(6H)-dione, can be employed as fluorescence activity based probes for tracing biological pathways. PMID:25177061

  11. Crystal structure of 1-methyl-3-([2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-ylidene]methyl)urea

    SciTech Connect

    Habibi, A. Ghorbani, H. S.; Bruno, G.; Rudbari, H. A.; Valizadeh, Y.

    2013-12-15

    The crystal structure of 1-Methyl-3-([2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-ylidene]methyl)urea (C{sub 9}H{sub 12}N{sub 2}O{sub 5}) has been determined by single crystal X-ray diffraction analysis. The crystals are monoclinic, a = 5.3179(2), b = 18.6394(6), c =10.8124(3) Å, β = 100.015(2)°, Z = 4, sp. gr. P2{sub 1}/c, R = 0.0381 for 2537 reflections with I > 2σ(I). Except for C(CH{sub 3}){sub 2} group, the molecule is planar. The structure is stabilized by inter- and intramolecular N-H...O hydrogen bonds and weak C-H...O interactions.

  12. Magnetic field controlled charge density wave coupling in underdoped YBa2Cu3O6+x

    PubMed Central

    Chang, J.; Blackburn, E.; Ivashko, O.; Holmes, A. T.; Christensen, N. B.; Hücker, M.; Liang, Ruixing; Bonn, D. A.; Hardy, W. N.; Rütt, U.; Zimmermann, M. v.; Forgan, E. M.; Hayden, S M

    2016-01-01

    The application of magnetic fields to layered cuprates suppresses their high-temperature superconducting behaviour and reveals competing ground states. In widely studied underdoped YBa2Cu3O6+x (YBCO), the microscopic nature of field-induced electronic and structural changes at low temperatures remains unclear. Here we report an X-ray study of the high-field charge density wave (CDW) in YBCO. For hole dopings ∼0.123, we find that a field (B∼10 T) induces additional CDW correlations along the CuO chain (b-direction) only, leading to a three-dimensional (3D) ordered state along this direction at B∼15 T. The CDW signal along the a-direction is also enhanced by field, but does not develop an additional pattern of correlations. Magnetic field modifies the coupling between the CuO2 bilayers in the YBCO structure, and causes the sudden appearance of the 3D CDW order. The mirror symmetry of individual bilayers is broken by the CDW at low and high fields, allowing Fermi surface reconstruction, as recently suggested. PMID:27146255

  13. Magnetic field controlled charge density wave coupling in underdoped YBa2Cu3O6+x

    NASA Astrophysics Data System (ADS)

    Chang, J.; Blackburn, E.; Ivashko, O.; Holmes, A. T.; Christensen, N. B.; Hücker, M.; Liang, Ruixing; Bonn, D. A.; Hardy, W. N.; Rütt, U.; Zimmermann, M. V.; Forgan, E. M.; Hayden, S. M.

    2016-05-01

    The application of magnetic fields to layered cuprates suppresses their high-temperature superconducting behaviour and reveals competing ground states. In widely studied underdoped YBa2Cu3O6+x (YBCO), the microscopic nature of field-induced electronic and structural changes at low temperatures remains unclear. Here we report an X-ray study of the high-field charge density wave (CDW) in YBCO. For hole dopings ~0.123, we find that a field (B~10 T) induces additional CDW correlations along the CuO chain (b-direction) only, leading to a three-dimensional (3D) ordered state along this direction at B~15 T. The CDW signal along the a-direction is also enhanced by field, but does not develop an additional pattern of correlations. Magnetic field modifies the coupling between the CuO2 bilayers in the YBCO structure, and causes the sudden appearance of the 3D CDW order. The mirror symmetry of individual bilayers is broken by the CDW at low and high fields, allowing Fermi surface reconstruction, as recently suggested.

  14. 17 CFR 274.301 - Notification of claim of exemption pursuant to Rule 6e-2 or Rule 6e-3(T) under the Investment...

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ...). Editorial Note: For Federal Register citations affecting Form N-6EI-1, see the List of CFR Sections Affected... exemption pursuant to Rule 6e-2 or Rule 6e-3(T) under the Investment Company Act. 274.301 Section 274.301... INVESTMENT COMPANY ACT OF 1940 Forms for Exemptions § 274.301 Notification of claim of exemption pursuant...

  15. 17 CFR 274.301 - Notification of claim of exemption pursuant to Rule 6e-2 or Rule 6e-3(T) under the Investment...

    Code of Federal Regulations, 2012 CFR

    2012-04-01

    ...). Editorial Note: For Federal Register citations affecting Form N-6EI-1, see the List of CFR Sections Affected... exemption pursuant to Rule 6e-2 or Rule 6e-3(T) under the Investment Company Act. 274.301 Section 274.301... INVESTMENT COMPANY ACT OF 1940 Forms for Exemptions § 274.301 Notification of claim of exemption pursuant...

  16. 17 CFR 274.301 - Notification of claim of exemption pursuant to Rule 6e-2 or Rule 6e-3(T) under the Investment...

    Code of Federal Regulations, 2011 CFR

    2011-04-01

    ...). Editorial Note: For Federal Register citations affecting Form N-6EI-1, see the List of CFR Sections Affected... exemption pursuant to Rule 6e-2 or Rule 6e-3(T) under the Investment Company Act. 274.301 Section 274.301... INVESTMENT COMPANY ACT OF 1940 Forms for Exemptions § 274.301 Notification of claim of exemption pursuant...

  17. 17 CFR 274.301 - Notification of claim of exemption pursuant to Rule 6e-2 or Rule 6e-3(T) under the Investment...

    Code of Federal Regulations, 2014 CFR

    2014-04-01

    ...). Editorial Note: For Federal Register citations affecting Form N-6EI-1, see the List of CFR Sections Affected... exemption pursuant to Rule 6e-2 or Rule 6e-3(T) under the Investment Company Act. 274.301 Section 274.301... INVESTMENT COMPANY ACT OF 1940 Forms for Exemptions § 274.301 Notification of claim of exemption pursuant...

  18. 17 CFR 274.301 - Notification of claim of exemption pursuant to Rule 6e-2 or Rule 6e-3(T) under the Investment...

    Code of Federal Regulations, 2013 CFR

    2013-04-01

    ...). Editorial Note: For Federal Register citations affecting Form N-6EI-1, see the List of CFR Sections Affected... exemption pursuant to Rule 6e-2 or Rule 6e-3(T) under the Investment Company Act. 274.301 Section 274.301... INVESTMENT COMPANY ACT OF 1940 Forms for Exemptions § 274.301 Notification of claim of exemption pursuant...

  19. SCALE 6.2 Continuous-Energy TSUNAMI-3D Capabilities

    SciTech Connect

    Perfetti, Christopher M; Rearden, Bradley T

    2015-01-01

    The TSUNAMI (Tools for Sensitivity and UNcertainty Analysis Methodology Implementation) capabilities within the SCALE code system make use of sensitivity coefficients for an extensive number of criticality safety applications, such as quantifying the data-induced uncertainty in the eigenvalue of critical systems, assessing the neutronic similarity between different systems, quantifying computational biases, and guiding nuclear data adjustment studies. The need to model geometrically complex systems with improved ease of use and fidelity and the desire to extend TSUNAMI analysis to advanced applications have motivated the development of a SCALE 6.2 module for calculating sensitivity coefficients using three-dimensional (3D) continuous-energy (CE) Monte Carlo methods: CE TSUNAMI-3D. This paper provides an overview of the theory, implementation, and capabilities of the CE TSUNAMI-3D sensitivity analysis methods. CE TSUNAMI contains two methods for calculating sensitivity coefficients in eigenvalue sensitivity applications: (1) the Iterated Fission Probability (IFP) method and (2) the Contributon-Linked eigenvalue sensitivity/Uncertainty estimation via Track length importance CHaracterization (CLUTCH) method. This work also presents the GEneralized Adjoint Response in Monte Carlo method (GEAR-MC), a first-of-its-kind approach for calculating adjoint-weighted, generalized response sensitivity coefficients—such as flux responses or reaction rate ratios—in CE Monte Carlo applications. The accuracy and efficiency of the CE TSUNAMI-3D eigenvalue sensitivity methods are assessed from a user perspective in a companion publication, and the accuracy and features of the CE TSUNAMI-3D GEAR-MC methods are detailed in this paper.

  20. SrZn2Sn2 and Ca2Zn3Sn6 — two new Ae-Zn-Sn polar intermetallic compounds (Ae: alkaline earth metal)

    NASA Astrophysics Data System (ADS)

    Stegmaier, Saskia; Fässler, Thomas F.

    2012-08-01

    SrZn2Sn2 and Ca2Zn3Sn6, two closely related new polar intermetallic compounds, were obtained by high temperature reactions of the elements. Their crystal structures were determined with single crystal XRD methods, and their electronic structures were analyzed by means of DFT calculations. The Zn-Sn structure part of SrZn2Sn2 comprises (anti-)PbO-like {ZnSn4/4} and {SnZn4/4} layers. Ca2Zn3Sn6 shows similar {ZnSn4/4} layers and {Sn4Zn} slabs constructed of a covalently bonded Sn scaffold capped by Zn atoms. For both phases, the two types of layers are alternatingly stacked and interconnected via Zn-Sn bonds. SrZn2Sn2 adopts the SrPd2Bi2 structure type, and Ca2Zn3Sn6 is isotypic to the R2Zn3Ge6 compounds (R=La, Ce, Pr, Nd). Band structure calculations indicate that both SrZn2Sn2 and Ca2Zn3Sn6 are metallic. Analyses of the chemical bonding with the electron localization function (ELF) show lone pair like basins at Sn atoms and Zn-Sn bonding interactions between the layers for both title phases, and covalent Sn-Sn bonding within the {Sn4Zn} layers of Ca2Zn3Sn6.

  1. 2,3,6-/3,4,5-Trimethyl substituted diaryl carotenoid derivatives (Chlorobiaceae) in petroleums of the Belarussian Pripyat River Basin

    USGS Publications Warehouse

    Clifford, D.J.; Clayton, J.L.; Sinninghe, Damste J.S.

    1998-01-01

    Degradation products of the 2,3,6-/3,4,5-trimethyl substituted analog of isorenieratene were characterized in Belarussian petroleums. Devonian oils of low maturity were found to contain high concentrations (e.g., 35 mg/g) of C40 diaryl isoprenoids (2,3,6-/3,4,5-trimethyl substitution) along with an abundance of maturation-related compounds. A maturation scheme for diaryl carotenoid (2,3,6-/3,4,5-trimethyl substitution) precursors was proposed. Diaryl isoprenoids and aryl isoprenoid (2,3,6- and 3,4,5-trimethyl substitutions) contents were found to decrease as a function of maturity. Maturity parameters based on (i) the ratio of two specific C15 aryl isoprenoids and (ii) the ratio of C15 (2,3,6) aryl isoprenoids to C40 diaryl isoprenoids (2,3,6-/3,4,5) were proposed.Degradation products of the 2,3,6-/3,4,5-trimethyl substituted analog of isorenieratene were characterized in Belarussian petroleums. Devonian oils of low maturity were found to contain high concentrations (e.g., 35 mg/g) of C40 diaryl isoprenoids (2,3,6-/3,4,5-trimethyl substitution) along with an abundance of maturation-related compounds. A maturation scheme for diaryl carotenoid (2,3,6-/3,4,5-trimethyl substitution) precursors was proposed. Diaryl isoprenoids and aryl isoprenoid (2,3,6- and 3,4,5-trimethyl substitutions) contents were found to decrease as a function of maturity. Maturity parameters based on (i) the ratio of two specific C15 aryl isoprenoids and (ii) the ratio of C15 (2,3,6) aryl isoprenoids to C40 diaryl isoprenoids (2,3,6-/3,4,5) were proposed.

  2. Bis(arene) actinide sandwich complexes, ({eta}{sup 6}-C{sub 6}H{sub 3}R{sub 3}){sub 2}An: Linear or bent?

    SciTech Connect

    Li, J.; Bursten, B.E.

    1999-11-03

    The syntheses of the sandwich complexes ferrocene, ({eta}{sup 5}-C{sub 5}H{sub 5}){sub 2}-Fe, in 1951 and uranocene, ({eta}{sup 8}-C{sub 8}H{sub 8}){sub 2}U, in 1968 ushered in the modern eras of organotransition metal and organoactinide chemistry, respectively. Ferrocene and uranocene are examples of linear sandwich complexes, that is, those in which the (ring centroid)-M-(ring centroid) angle (denoted {theta}) is 180{degree}. In the case of ({eta}{sup 5}-C{sub 5}H{sub 5}){sub 2}M chemistry, a number of bent ({theta} < 180{degree}) complexes are known when M is a main-group or rare-earth element. The explanation for the bent structures of these complexes has been the subject of some debate concerning the relative importance of covalent, electrostatic, and steric interactions. The authors report optimized geometries of Bz{sub 2}An (An = Th-Am) and ({eta}{sup 6}-C{sub 6}H{sub 3}R{sub 3}){sub 2}An (An = Th, U, Pu; R = Me, {sup t}Bu) obtained by using local density approximation (LDA) and Perdew-Wang (PW91) gradient-corrected relativistic density functional theory (DFT) methods. These DFT methods are found to be able to reproduce the experimental geometries and vibrational frequencies of organoactinide complexes with satisfactory accuracy. The (TTB){sub 2}An calculations that are reported here are, to date, the largest full geometry optimizations to be carried out on an actinide system.

  3. Mechanism of [3+2] cycloaddition of alkynes to the [Mo3 S4 (acac)3 (py)3 ][PF6 ] cluster.

    PubMed

    Pino-Chamorro, Jose Ángel; Gushchin, Artem L; Fernández-Trujillo, M Jesús; Hernández-Molina, Rita; Vicent, Cristian; Algarra, Andrés G; Basallote, Manuel G

    2015-02-01

    A study, involving kinetic measurements on the stopped-flow and conventional UV/Vis timescales, ESI-MS, NMR spectroscopy and DFT calculations, has been carried out to understand the mechanism of the reaction of [Mo3 S4 (acac)3 (py)3 ][PF6 ] ([1]PF6 ; acac=acetylacetonate, py=pyridine) with two RCCR alkynes (R=CH2 OH (btd), COOH (adc)) in CH3 CN. Both reactions show polyphasic kinetics, but experimental and computational data indicate that alkyne activation occurs in a single kinetic step through a concerted mechanism similar to that of organic [3+2] cycloaddition reactions, in this case through the interaction with one Mo(μ-S)2 moiety of [1](+) . The rate of this step is three orders of magnitude faster for adc than that for btd, and the products initially formed evolve in subsequent steps into compounds that result from substitution of py ligands or from reorganization to give species with different structures. Activation strain analysis of the [3+2] cycloaddition step reveals that the deformation of the two reactants has a small contribution to the difference in the computed activation barriers, which is mainly associated with the change in the extent of their interaction at the transition-state structures. Subsequent frontier molecular orbital analysis shows that the carboxylic acid substituents on adc stabilize its HOMO and LUMO orbitals with respect to those on btd due to better electron-withdrawing properties. As a result, the frontier molecular orbitals of the cluster and alkyne become closer in energy; this allows a stronger interaction.

  4. Predictors of urinary levels of 2,4-dichlorophenoxyacetic acid, 3,5,6-trichloro-2-pyridinol, 3-phenoxybenzoic acid, and pentachlorophenol in 121 adults in Ohio

    EPA Science Inventory

    Limited data exist on the driving factors that influence the non-occupational exposures of adults to pesticides using urinary biomonitoring. In this work, the objectives were to quantify the urinary levels of 2,4-dichlorophenoxyacetic acid (2,4-D), 3,5,6-trichloro-2-pyridinol (TC...

  5. Calibration and standards beamline 6.3.2 at the ALS

    SciTech Connect

    Underwood, J.H.; Gullikson, E.M.; Koike, M.

    1997-04-01

    More sophisticated optics for the x-ray, soft x-ray and far ultraviolet spectral regions being developed for synchrotron radiation research and many other applications, require accurate calibration and standards facilities for measuring reflectivity of mirrors and multilayer coatings, transmission of thin films, bandpass of multilayers, efficiency of gratings or detectors, etc. For this purpose beamline 6.3.2 was built at the ALS. Its energy coverage, versatility, simplicity and convenience also make it useful for a wide range of other experiments. The paper describes the components of this beamline, consisting of: a four jaw aperture; a horizontal focusing mirror; a monochromator; exit slit; vertical focusing mirror; mechanical and vacuum system; reflectometer; filter wheels; and data acquisition system.

  6. Fundamental Kinetics Database Utilizing Shock Tube Measurements (Volumes 1, 2, 3, 4, and Volume 6)

    DOE Data Explorer

    Davidson, D. F.; Hanson, R. K

    The data from shock tube experiments generally takes three forms: ignition delay times, species concentration time-histories and reaction rate measurements. Volume 1 focuses on ignition delay time data measured and published by the Shock Tube Group in the Mechanical Engineering Department of Stanford University. The cut-off date for inclusion into this volume was January 2005. Volume 2 focuses on species concentration time-histories and was cut off December 2005. The two volumes are in PDF format and are accompanied by a zipped file of supporting data. Volume 3 was issued in 2009. Volume 4, Ignition delay times measurements came out in May, 2014, along with Reaction Rates Measurements, Vol 6. Volume 5 is not available at this time.

  7. A Versatile Synthesis of 1,3,5-Triamino-2,4,6-Trinitrobenzene (TATB)

    SciTech Connect

    Mitchell, A R; Pagoria, P F; Schmidt, R D; Coburn, M D; Lee, G S; Hsu, P C

    2006-04-06

    A safe and versatile synthesis of high-purity 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) based on vicarious nucleophilic substitution (VNS) chemistry has now been achieved. The starting material can be selected from a variety of inexpensive nitroarenes obtained from commercial suppliers (4-nitroaniline, picric acid) or U.S. stockpiles (ammonium picrate, TNT). The use of picric acid and ammonium picrate (Explosive D) is preferred as both compounds are directly converted to picramide in the presence of ammonium salts (diammonium hydrogen phosphate, ammonium carbamate) in sulfolane at elevated temperature. The picramide resulting from this process is directly converted to TATB using an optimized VNS reaction employing inexpensive hydroxylamine as the nucleophilic aminating reagent. A crucial element in our synthesis is a novel and efficient purification of TATB.

  8. 40 CFR 721.10716 - Phenol, 2,6-dimethyl-, homopolymer, ether with 2,2',3,3',5,5'-hexamethyl[1,1'-biphenyl]-4,4'-diol...

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 40 Protection of Environment 31 2014-07-01 2014-07-01 false Phenol, 2,6-dimethyl-, homopolymer... Phenol, 2,6-dimethyl-, homopolymer, ether with 2,2',3,3',5,5'-hexamethyl -4,4'-diol (2:1),bis ether. (a... phenol, 2,6-dimethyl-, homopolymer, ether with 2,2',3,3',5,5'-hexamethyl -4,4'-diol (2:1),bis ether...

  9. Polyoxometalate-supported transition metal complexes and their charge complementarity: synthesis and characterization of [M(OH)6Mo6O18[Cu(Phen)(H2O)2]2][M(OH)6Mo6O18[Cu(Phen)(H2O)Cl]2].5H2O (M = Al(+, Cr3+).

    PubMed

    Shivaiah, Vaddypally; Das, Samar K

    2005-11-28

    Two Anderson-type heteropolyanion-supported copper phenanthroline complexes, [Al(OH)6Mo6O18[Cu(phen)(H2O)2]2]1+ (1c) and [Al(OH)6Mo6O18[Cu(phen)(H2O)Cl]2]1- (1a) complement their charges in one of the title compounds [Al(OH)6Mo6O18[Cu(phen)(H2O)2]2][Al(OH)6Mo6O18[Cu(phen)(H2O)Cl]2].5H2O [1c][1a].5 H2O 1. Similar charge complementarity exists in the chromium analogue, [Cr(OH)6Mo6O18[Cu(phen)(H2O)2]2][Cr(OH)6Mo6O18[Cu(phen)(H2O)Cl]2].5 H2O [2c][2a].5 H2O 2. The chloride coordination to copper centers of 1a and 2a makes the charge difference. In both compounds, the geometries around copper centers are distorted square pyramidal and those around aluminum/chromium centers are distorted octahedral. Three lattice waters, from the formation of intermolecular O-H.....O hydrogen bonds, have been shown to self-assemble into an "acyclic water trimer" in the crystals of both 1 and 2. The title compounds have been synthesized in a simple one pot aqueous wet-synthesis consisting of aluminum/chromium chloride, sodium molybdate, copper nitrate, phenanthroline, and hydrochloric acid, and characterized by elemental analyses, EDAX, IR, diffuse reflectance, EPR, TGA, and single-crystal X-ray diffraction. Both compounds crystallize in the triclinic space group P. Crystal data for 1: a = 10.7618(6), b = 15.0238(8), c = 15.6648(8) angstroms, alpha = 65.4570(10), beta = 83.4420(10), gamma = 71.3230(10), V = 2182.1(2) angstroms3. Crystal data for 2: a = 10.8867(5), b = 15.2504(7), c = 15.7022(7) angstroms, alpha = 64.9850(10), beta = 83.0430(10), gamma = 71.1570(10), V = 2235.47(18) angstroms3. In the electronic reflectance spectra, compounds 1 and 2 exhibit a broad d-d band at approximately 700 nm, which is a considerable shift with respect to the value of 650-660 nm for a square-pyramidal [Cu(phen)2L] complex, indicating the coordination of [M(OH)6Mo6O18]3- POM anions (as a ligand) to the monophenanthroline copper complexes to form POM-supported copper complexes 1c, 1a, 2c, and 2a. The

  10. Characterization of Al2O3 optically stimulated luminescence films for 2D dosimetry using a 6 MV photon beam

    NASA Astrophysics Data System (ADS)

    Ahmed, M. F.; Shrestha, N.; Schnell, E.; Ahmad, S.; Akselrod, M. S.; Yukihara, E. G.

    2016-11-01

    This work evaluates the dosimetric properties of newly developed optically stimulated luminescence (OSL) films, fabricated with either Al2O3:C or Al2O3:C,Mg, using a prototype laser scanning reader, a developed image reconstruction algorithm, and a 6 MV therapeutic photon beam. Packages containing OSL films (Al2O3:C and Al2O3:C,Mg) and a radiochromic film (Gafchromic EBT3) were irradiated using a 6 MV photon beam using different doses, field sizes, with and without wedge filter. Dependence on film orientation of the OSL system was also tested. Diode-array (MapCHECK) and ionization chamber measurements were performed for comparison. The OSLD film doses agreed with the MapCHECK and ionization chamber data within the experimental uncertainties (<2% at 1.5 Gy). The system background and minimum detectable dose (MDD) were  <0.5 mGy, and the dose response was approximately linear from the MDD up to a few grays (the linearity correction was  <10% up to ~2–4 Gy), with no saturation up to 30 Gy. The dose profiles agreed with those obtained using EBT3 films (analyzed using the triple channel method) in the high dose regions of the images. In the low dose regions, the dose profiles from the OSLD films were more reproducible than those from the EBT3 films. We also demonstrated that the OSL film data are independent on scan orientation and field size over the investigated range. The results demonstrate the potential of OSLD films for 2D dosimetry, particularly for the characterization of small fields, due to their wide dynamic range, linear response, resolution and dosimetric properties. The negligible background and potential simple calibration make these OSLD films suitable for remote audits. The characterization presented here may motivate further commercial development of a 2D dosimetry system based on the OSL from Al2O3:C or Al2O3:C,Mg.

  11. Lifetimes and Oscillator Strengths for Ultraviolet Transitions Involving 6s26d 2D and 6s6p3 2D Levels in Pb II

    NASA Astrophysics Data System (ADS)

    Federman, Steven Robert; Heidarian, Negar; Irving, Richard; Ritchey, Adam M.; Ellis, David; Cheng, Song; Curtis, Larry; Furman, Walter

    2016-06-01

    We conducted beam-foil measurements on levels producing Pb II lines at 1203.6 and 1433.9 Å. These were supplemented by archival data from the Hubble Space Telescope (HST) covering the Pb II transitions. The oscillator strengths derived from our experimental lifetimes are generally consistent with recent large-scale theoretical results, as well as our own relativistic calculations. Our analysis of the HST spectra confirms the relative strengths of the two lines. However, the oscillator strength obtained for the line at 1433 Å is significantly smaller than earlier theoretical values used to derive the interstellar lead abundance, leading to an increase of 0.43 dex in this quantity. We will present our results for Pb II and compare them with others from the literature.

  12. Heterometallic aggregates of copper(I) with metalloligand Sn(edt)2 (edt = ethane-1,2-dithiolate): syntheses and structures of [Sn(edt)2Cl(mu-I)(mu3-I)(CuPPh3)3], [Sn(edt)2(mu-Br)2(mu3-Br)2(CuPPh3)4], and [{Sn(edt)2}3(mu-OH)3Cu5(PPh3)8][PF6]2.

    PubMed

    Han, Yan-Gong; Xu, Chao; Duan, Taike; Wu, Fang-Hui; Zhang, Qian-Feng; Leung, Wa-Hung

    2009-09-21

    The treatment of a slurry of an equimolar mixture of [Sn(edt)(2)] (edt = ethane-1,2- dithiolate) and [Et(4)N]Cl.xH(2)O with CuI in the presence of PPh(3) gave a tetranuclear compound, [Sn(edt)(2)Cl(mu-I)(mu(3)-I)(CuPPh(3))(3)] (1), which consists of a rectangular-pyramidal [Sn(edt)(2)Cl](-) moiety ligated by three [Cu(PPh(3))](+) fragments via the sulfur atoms of the edt(2-) ligands. The treatment of a slurry of [Sn(edt)(2)] and excess [Et(4)N]Br with [Cu(MeCN)(4)][PF(6)] in the presence of PPh(3) afforded a pentanuclear compound, [Sn(edt)(2)(mu-Br)(2)(mu(3)-Br)(2)(CuPPh(3))(4)] (2), which comprises two [(CuPPh(3))(2)(mu-Br)](+) fragments symmetrically ligating an octahedral trans-[Sn(edt)(2)Br(2)](2-) moiety via the sulfur and bromide atoms. Reaction of [Sn(edt)(2)] with [Cu(MeCN)(4)][PF(6)] and PPh(3) in a mixed MeCN/CH(2)Cl(2) solution yielded a novel octanuclear compound, [{Sn(edt)(2)}(3)(mu-OH)(3)Cu(5)(PPh(3))(8)][PF(6)](2) (3), which may be described as a triangular [{Sn(edt)(2)}(3)(mu-OH)(3)](3-) core chelated by three [Cu(PPh(3))(2)](+) species and capped by two [Cu(PPh(3))](+) species. The luminescent properties of compounds 1, 2, and 3 were investigated in a CH(2)Cl(2) solution at room temperature. Upon excitation at lambda > 360 nm, these compounds are luminescent in CH(2)Cl(2) solution with emissions having maxima at 422, 515, and 494 nm, respectively. PMID:19746999

  13. Entry of 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine into the rat brain

    SciTech Connect

    Riachi, N.J.; LaManna, J.C.; Harik, S.I.

    1989-06-01

    We studied blood-to-brain entry of 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine (MPTP), 1-methyl-4-phenylpyridinium (MPP+) and butanol in anesthetized rats using the indicator-fractionation method with right atrial bolus injection. Minimal amounts of MPP+, which has low octanol/water partition coefficient, crossed the blood-brain barrier. MPTP and butanol, both of which have high octanol/water partition coefficients, were almost completely extracted by all regions of the brain on the first pass. The main difference between the MPTP and butanol tracers is that butanol rapidly left the brain with an exponential rate constant of 1.24 min-1, whereas MPTP was avidly retained by the brain with a washout rate constant of 0.10 min-1 (mean values for the four brain regions that we studied). Early retention of MPTP by the brain was not due to its rapid metabolism by monoamine oxidase because pargyline pretreatment did not affect this rate constant. However, 30 min after (/sup 3/H)MPTP injection, brain retention of the 3H tracer was reduced significantly by pargyline treatment, and the ratio of brain MPTP/MPP+ was increased markedly.

  14. The ionothermal synthesis of metal organic frameworks, Ln(C 9O 6H 3)((CH 3NH) 2CO) 2, using deep eutectic solvents

    NASA Astrophysics Data System (ADS)

    Himeur, Farida; Stein, Irene; Wragg, David S.; Slawin, Alexandra M. Z.; Lightfoot, Philip; Morris, Russell E.

    2010-04-01

    Three new isostructural materials Ln(TMA)(DMU) 2 (Ln(C 9O 6H 3)((CH 3NH) 2CO) 2; Ln: La 1, Nd 2, Eu 3; TMA: trimesate, DMU: dimethylurea) have been synthesised ionothermally using a choline chloride/dimethylurea deep eutectic mixture as the solvent. Normally in ionothermal synthesis the urea portion of the deep eutectic solvent is unstable, breaking down to release ammonium cations that act as templates. In the case of 1- 3, however, the dimethylurea remains intact and is incorporated into the final structure.

  15. Transcriptional Regulation of CYP2B6 Expression by Hepatocyte Nuclear Factor 3β in Human Liver Cells

    PubMed Central

    Li, Linhao; Li, Daochuan; Heyward, Scott; Wang, Hongbing

    2016-01-01

    CYP2B6 plays an increasingly important role in xenobiotic metabolism and detoxification. The constitutive androstane receptor (CAR) and the pregnane X receptor (PXR) have been established as predominant regulators for the inductive expression of CYP2B6 gene in human liver. However, there are dramatic interindividual variabilities in CYP2B6 expression that cannot be fully explained by the CAR/PXR-based modulation alone. Here, we show that expression level of CYP2B6 was correlated with that of hepatocyte nuclear factor 3β (HNF3β) in human primary hepatocytes prepared from 35 liver donors. Utilizing recombinant virus-mediated overexpression or knockdown of HNF3β in HepG2 cells, as well as constructs containing serial deletion and site-directed mutation of HNF3β binding motifs in CYP2B6 luciferase reporter assays, we demonstrated that the presence or lack of HNF3β expression markedly correlated with CYP2B6 gene expression and its promoter activity. Novel enhancer modules of HNF3β located upstream of the CYP2B6 gene transcription start site were identified and functionally validated as key elements governing HNF3β-mediated CYP2B6 expression. Chromatin immunoprecipitation assays in human primary hepatocytes and surface plasmon resonance binding affinity experiments confirmed the essential role of these enhancers in the recruitment of HNF3β to the promoter of CYP2B6 gene. Overall, these findings indicate that HNF3β represents a new liver enriched transcription factor that is involved in the transcription of CYP2B6 gene and contributes to the large interindividual variations of CYP2B6 expression in human population. PMID:26930610

  16. 4',4',6',6'-Tetra-chloro-2-(6-methyl-pyridin-2-yl)-1H,2H-spiro-[naphtho-[1,2-e][1,3,2]oxaza-phosphinine-3,2'-[1,3,5,2,4,6]tri-aza-triphosphinine].

    PubMed

    Işıklan, Muhammet; Sonkaya, Omer; Hökelek, Tuncer

    2013-06-01

    The title compound, C17H14Cl4N5OP3, is a spiro-phosphazene derivative with bulky naphthalene and pyridine rings. The phosphazene and the six-membered N/O rings are in flattened-boat and twisted-boat conformations, respectively. The naphthalene ring system and the pyridine ring are oriented at a dihedral angle of 18.06 (8)°. In the crystal, weak π-π stacking between the pyridine rings and between the pyridine rings and the naphthalene ring system [centroid-centroid distances = 3.594 (2) and 3.961 (2) Å, respectively] occur. Weak C-H⋯π inter-actions are also observed. These interactions link the molecules into a three-dimensional supramolecular network. PMID:23795044

  17. Synthesis, crystal structure, vibrational spectroscopy, optical properties and theoretical studies of a new organic-inorganic hybrid material: [((CH3)2NH2)(+)]6·[(BiBr6)(3-)]2.

    PubMed

    Ben Ahmed, A; Feki, H; Abid, Y

    2014-12-10

    A new organic-inorganic hybrid material, [((CH3)2NH2)(+)]6·[(BiBr6)(3-)]2, has been synthesized and characterized by X-ray diffraction, FT-IR, Raman spectroscopy and UV-Visible absorption. The studied compound crystallizes in the triclinic system, space group P1¯ with the following parameters: a=8.4749(6)(Å), b=17.1392(12)(Å), c=17.1392(12)(Å), α=117.339(0)°, β=99.487(0)°, γ=99.487(0)° and Z=2. The crystal lattice is composed of a two discrete (BiBr6)(3-) anions surrounded by six ((CH3)2NH2)(+) cations. Complex hydrogen bonding interactions between (BiBr6)(3-) and organic cations from a three-dimensional network. Theoretical calculations were performed using density functional theory (DFT) for studying the molecular structure, vibrational spectra and optical properties of the investigated molecule in the ground state. The full geometry optimization of designed system is performed using DFT method at B3LYP/LanL2DZ level of theory using the Gaussian03. The optimized geometrical parameters obtained by DFT calculations are in good agreement with single crystal XRD data. The vibrational spectral data obtained from FT-IR and Raman spectra are assigned based on the results of the theoretical calculations. The energy and oscillator strength calculated by Time-Dependent Density Functional Theory (TD-DFT) results complements with the experimental findings. The simulated spectra satisfactorily coincide with the experimental UV-Visible spectrum. The results show good consistent with the experiment and confirm the contribution of metal orbital to the HOMO-LUMO boundary. PMID:24967541

  18. 75 FR 79990 - Airworthiness Directives; B-N Group Ltd. Model BN-2, BN-2A, BN-2A-2, BN-2A-3, BN-2A-6, BN-2A-8...

    Federal Register 2010, 2011, 2012, 2013, 2014

    2010-12-21

    ... Procedures (44 FR 11034, February 26, 1979); and 3. Will not have a significant economic impact, positive or.... Model BN-2, BN-2A, BN- 2A-2, BN-2A-3, BN-2A-6, BN-2A-8, BN-2A-9, BN-2A-20, BN-2A-21, BN-2A-26, BN-2A-27, BN-2B-20, BN-2B-21, BN-2B-26, BN-2B-27, BN-2T, and BN-2T-4R Airplanes AGENCY: Federal...

  19. Copper-catalysed asymmetric allylic alkylation of alkylzirconocenes to racemic 3,6-dihydro-2H-pyrans

    PubMed Central

    Rideau, Emeline

    2015-01-01

    Summary Asymmetric allylic alkylation is a powerful reaction that allows the enantioselective formation of C–C bonds. Here we describe the asymmetric alkylation of alkylzirconium species to racemic 3,6-dihydro-2H-pyrans. Two systems were examined: 3-chloro-3,6-dihydro-2H-pyran using linear optimization (45–93% ee, up to 33% yield, 5 examples) and 3,6-dihydro-2H-pyran-3-yl diethyl phosphate with the assistance of a design of experiments statistical approach (83% ee, 12% yield). 1H NMR spectroscopy was used to gain insight into the reaction mechanisms. PMID:26734091

  20. Studies of the gas phase reactions of linalool, 6-methyl-5-hepten-2-ol and 3-methyl-1-penten-3-ol with O3 and OH radicals.

    PubMed

    Bernard, François; Daële, Véronique; Mellouki, Abdelwahid; Sidebottom, Howard

    2012-06-21

    The reactions of three unsaturated alcohols (linalool, 6-methyl-5-hepten-2-ol, and 3-methyl-1-penten-3-ol) with ozone and OH radicals have been studied using simulation chambers at T ∼ 296 K and P ∼ 760 Torr. The rate coefficient values (in cm(3) molecule(-1) s(-1)) determined for the three compounds are linalool, k(O3) = (4.1 ± 1.0) × 10(-16) and k(OH) = (1.7 ± 0.3) × 10(-10); 6-methyl-5-hepten-2-ol, k(O3) = (3.8 ± 1.2) × 10(-16) and k(OH) = (1.0 ± 0.3) × 10(-10); and 3-methyl-1-penten-3-ol, k(O3) = (5.2 ± 0.6) × 10(-18) and k(OH) = (6.2 ± 1.8) × 10(-11). From the kinetic data it is estimated that, for the reaction of O(3) with linalool, attack at the R-CH═C(CH(3))(2) group represents around (93 ± 52)% (k(6-methyl-5-hepten-2-ol)/k(linalool)) of the overall reaction, with reaction at the R-CH═CH(2) group accounting for about (1.3 ± 0.5)% (k(3-methyl-1-penten-3-ol)/k(linalool)). In a similar manner it has been calculated that for the reaction of OH radicals with linalool, attack of the OH radical at the R-CH═C(CH(3))(2) group represents around (59 ± 18)% (k(6-methyl-5-hepten-2-ol)/k(linalool)) of the total reaction, while addition of OH to the R-CH═CH(2) group is estimated to be around (36 ± 6)% (k(3-methyl-1-penten-3-ol)/k(linalool)). Analysis of the products from the reaction of O(3) with linalool confirmed that addition to the R-CH═C(CH(3))(2) group is the predominant reaction pathway. The presence of formaldehyde and hydroxyacetone in the reaction products together with compelling evidence for the generation of OH radicals in the system indicates that the hydroperoxide channel is important in the loss of the biradical [(CH(3))(2)COO]* formed in the reaction of O(3) with linalool. Studies on the reactions of O(3) with the unsaturated alcohols showed that the yields of secondary organic aerosols (SOAs) are higher in the absence of OH scavengers compared to the yields in their presence. However, even under low-NO(X) concentrations, the

  1. 2D- and 3D SIMS investigations on hot-pressed steel powder HS 6-5-3-8.

    PubMed

    Rosner, M; Pöckl, G; Danninger, H; Hutter, H

    2002-10-01

    Processing of steel with powder metallurgical methods such as sintering or hot-pressing have proven to be a powerful tool for the production of industrial parts and for components in the automotive industry. Series of steel-powders (HS 6-5-3-8) produced by gas atomization has been hot-pressed in a graphite tube at temperatures from 820 degrees C to 1050 degrees C. The samples have been characterized with a Secondary Electron Microscope (SEM) due to their porosity and then investigated with 2D- and 3D- SIMS. The spatial distribution of the non-metallic impurities and the covering oxide layer of the single particles has been traced dependent to the pressing temperature. Powders pressed at temperatures higher than 880 degrees C exhibited different precipitation behavior of the impurities and an excessive loss of the covering oxide layer of the single powder particles.

  2. Optical resolution by preferential crystallization of (1RS,3RS)-1,2,3,4-tetrahydro-6,7-dihydroxy-1-methyl-3-isoquinolinecarboxylic acid.

    PubMed

    Shiraiwa, Tadashi; Kiyoe, Ryuuichi

    2005-09-01

    The racemic structure of (1RS,3RS)-1,2,3,4-tetrahydro-6,7-dihydroxy-1-methyl-3-isoquinolinecarboxylic acid [(1RS,3RS)-1] was examined based on the melting point, solubility, and IR spectrum, with the aim of optical resolution by preferential crystallization. (1RS,3RS)-1 was indicated from these results to exist as a conglomerate. The successive optical resolution by preferential crystallization of (1RS,3RS)-1 yielded (1S,3S)- and (1R,3R)-1 with optical purities of 85--95% at 66--81% degrees of resolution, which were fully purified by recrystallization.

  3. Comparing magic wavelengths for the 6{s}^{2}{S}_{1/2}-6p{}^{2}{P}_{1/{2,3}/2} transitions of Cs using circularly and linearly polarized light

    NASA Astrophysics Data System (ADS)

    Singh, Sukhjit; Kaur, Kiranpreet; Sahoo, B. K.; Arora, Bindiya

    2016-07-01

    We demonstrate magic wavelengths, at which an external electric field produces null differential Stark shifts, for the 6s{}2{S}1/2-6p{}2{P}1/{2,3/2} transitions in a Cs atom due to circularly polarized light. In addition, we also obtain magic wavelengths using linearly polarized light in order to verify the previously reported values, and make a comparative study with the values obtained for circularly polarized light. A number of these wavelengths are found to be in the optical region and could be of immense interest to experimentalists for carrying out high precision measurements. To obtain these wavelengths, we have calculated dynamic dipole polarizabilities of the ground, 6p{}2{P}1/2 and 6p{}2{P}3/2 states of Cs. We use the available precise values of the electric dipole (E1) matrix elements of the transitions that give the dominant contributions from the lifetime measurements of the excited states. Other significantly contributing E1 matrix elements are obtained by employing a relativistic coupled-cluster singles and doubles method. The accuracies of the dynamic polarizabilities are substantiated by comparing the static polarizability values with the corresponding experimental results.

  4. New example of spontaneous resolution among aryl glycerol ethers: 3-(2,6-dichlorophenoxy)propane-1,2-diol

    NASA Astrophysics Data System (ADS)

    Bredikhina, Zemfira A.; Kurenkov, Alexey V.; Zakharychev, Dmitry V.; Krivolapov, Dmitry B.; Bredikhin, Alexander A.

    2016-08-01

    Using a set of simple tests, based on the properties of ideal conglomerate phase diagrams, it has been suggested to the conglomerate-formative nature of 3-(2,6-dichlorophenoxy)-propane-1,2-diol 1. Additional arguments have been drawn during the study of a single crystal X-ray diffraction study of the compound. The crystal packing details have been evaluated and discussed. Racemic 1 have been resolved into individual (S)- and (R)-components by a preferential crystallization procedure.

  5. Heterolysis of H2 Across a Classical Lewis Pair, 2,6-Lutidine-BCl3: Synthesis, Characterization, and Mechanism

    SciTech Connect

    Ginovska-Pangovska, Bojana; Autrey, Thomas; Parab, Kshitij K.; Bowden, Mark E.; Potter, Robert G.; Camaioni, Donald M.

    2015-09-10

    We report on a combined computational and experimental study of the activation of hydrogen using for 2,6-lutidine (Lut)/BCl3 Lewis pairs. Herein we describe the synthetic approach used to obtain a new FLP, Lut-BCl3 that activates molecular H2 at ~10 bar, 100 °C in toluene or lutidine as the solvent. The resulting compound is an unexpected neutral hydride, LutBHCl2, rather than the ion pair, which we attribute to ligand redistribution. The mechanism for activation was modeled with density functional theory and accurate G3(MP2)B3 theory. The dative bond in Lut-BCl3 is calculated to have a bond enthalpy of 15 kcal/mol. The separated pair is calculated to react with H2 and form the [LutH+][HBCl3–] ion pair with a barrier of 13 kcal/mol. Metathesis with LutBCl3 produces LutBHCl2 and [LutH][BCl4]. The overall reaction is exothermic by 8.5 kcal/mol. An alternative pathway was explored involving lutidine–borenium cation pair activating H2. This work was supported by the U.S. Department of Energy's (DOE) Office of Basic Energy Sciences, Division of Chemical Sciences, Biosciences, and Geosciences, and was performed in part using the Molecular Science Computing Facility (MSCF) in the William R. Wiley Environmental Molecular Sciences Laboratory, a DOE national scientific user facility sponsored by the Department of Energy's Office of Biological and Environmental Research and located at the Pacific Northwest National Laboratory (PNNL). PNNL is operated by Battelle for DOE.

  6. Bcl6 Controls the Th2 Inflammatory Activity of Regulatory T Cells by Repressing Gata3 Function

    PubMed Central

    Sawant, Deepali V.; Sehra, Sarita; Nguyen, Evelyn T.; Jadhav, Rohit; Englert, Kate; Shinnakasu, Ryo; Hangoc, Giao; Broxmeyer, Hal E.; Nakayama, Toshinori; Perumal, Narayanan B.; Kaplan, Mark H.; Dent, Alexander L.

    2012-01-01

    The transcriptional repressor Bcl6 is a critical arbiter of T helper cell fate, promoting the follicular helper (Tfh) lineage while repressing other T helper cell lineages. Bcl6-deficient (Bcl6-/-) mice develop a spontaneous and severe Th2-type inflammatory disease, thus warranting assessment of Bcl6 in Treg cell function. Bcl6-/- Tregs were competent at suppressing T cell proliferation in vitro and Th1-type colitogenic T cell responses in vivo. In contrast, Bcl6-/- Treg cells strongly exacerbated lung inflammation in a model of allergic airway disease, and promoted higher Th2 responses, including systemic up-regulation of microRNA-21. Further, Bcl6-/- Tregs were selectively impaired at controlling Th2 responses but not Th1 and Th17 responses, in mixed chimeras of Bcl6-/- bone marrow with Foxp3-/- bone marrow. Bcl6-/- Tregs displayed increased levels of the Th2 transcription factor Gata3 and other Th2 and Treg genes. Bcl6 potently repressed Gata3 transcriptional transactivation, providing a mechanism for the increased expression of Th2 genes by Bcl6-/- Tregs. Gata3 has a critical role in regulating Foxp3 expression and functional fitness of Tregs, however, the signal that regulates Gata3 and restricts its transactivation of Th2 cytokines in Tregs has remained unexplored. Our results identify Bcl6 as an essential transcription factor regulating Gata3 activity in Tregs. Thus, Bcl6 represents a crucial regulatory layer in the Treg functional program, required for specific suppression of Gata3 and Th2 effector responses by Tregs. PMID:23053511

  7. Fragrance material review on 1-(1,2,3,4,5,6,7,8-octahydro-2,3,8,8-tetramethyl-2-naphthalenyl)ethanone (OTNE).

    PubMed

    Scognamiglio, J; Letizia, C S; Politano, V T; Api, A M

    2013-12-01

    A toxicologic and dermatologic review of 1-(1,2,3,4,5,6,7,8-octahydro-2,3,8,8-tetramethyl-2-naphthalenyl)ethanone (OTNE) when used as a fragrance ingredient is presented. OTNE is a member of the fragrance structural group Alkyl Cyclic Ketones. These fragrances can be described as being composed of an alkyl, R1, and various substituted and bicyclic saturated or unsaturated cyclic hydrocarbons, R2, in which one of the rings may include up to 12 carbons. Alternatively, R2 may be a carbon bridge of C2-C4 carbon chain length between the ketone and cyclic hydrocarbon. This review contains a detailed summary of all available toxicology and dermatology papers that are related to this individual fragrance ingredient and is not intended as a stand-alone document. Available data for OTNE were evaluated then summarized and includes physical properties, acute toxicity, skin irritation, mucous membrane (eye) irritation, skin sensitization, elicitation, phototoxicity, photoallergy, toxicokinetics, repeated dose, reproductive toxicity, and genotoxicity data. A safety assessment of the entire Alkyl Cyclic Ketones will be published simultaneously with this document; please refer to Belsito et al. (2013) for an overall assessment of the safe use of this material and all Alkyl Cyclic Ketones in fragrances.

  8. Nuclear magnetic relaxation in the ferrimagnetic chain compound NiCu(C7H6N2O6)(H2O)3·2H2O : three-magnon scattering?

    NASA Astrophysics Data System (ADS)

    Hori, Hiromitsu; Yamamoto, Shoji

    2004-12-01

    Recent proton spin-lattice relaxation-time (T1) measurements on the ferrimagnetic chain compound NiCu(C7H6N2O6)(H2O)3·2H2O are explained by an elaborately modified spin-wave theory. We give strong evidence of the major contribution to 1/T1 being made by the three-magnon scattering rather than the Raman scattering.

  9. Synthesis and characterization of Sr3Al2O6 nanocomposite as catalyst for biodiesel production.

    PubMed

    Rashtizadeh, Elnaz; Farzaneh, Faezeh; Talebpour, Zahra

    2014-02-01

    Sr-Al mixed oxides nanocomposite as Sr3Al2O6 was prepared by sol-gel method and used as a basic heterogeneous catalyst for transesterification of soybean oil to methyl esters (biodiesel) by methanol. The prepared catalyst was characterized using X-ray diffraction (XRD), Transmission electron microscope (TEM), thermogravimetric analysis (TGA/DTA), temperature-programmed desorption (TPD) and nitrogen adsorption-desorption techniques. The response surface methodology (RSM) based on the Box-Behnken design was employed to investigate the effects of methanol to oil molar ratio, reaction time, catalyst amount and specifically the effect of interaction between process variables on the conversion of oil to biodiesel. Results from this study revealed that individual as well as bilateral variables interactions significantly affect the yield of biodiesel. With this information, it was found that utilization of methanol to oil molar ratio of 25 and 1.3 wt.% of catalyst within reaction time of 61 min and gave the biodiesel yield of 95.7 ± 0.5%.

  10. Sonochemical synthesis of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB)

    SciTech Connect

    Lee, Kien-Yin

    1996-05-01

    The synthesis of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) from trichlorotrinitrobenzene (TCTNB) in toluene and ammonium hydroxide solution under the influence of ultrasonic waves was investigated. When the two-phase reaction mixture was irradiated with high intensity ultrasound at ambient temperature, fine-particle TATB (FP-TATB) was produced. This sonochemically produced TATB powder is lemon color in appearance and was analyzed to have the same explosive properties as reported in the literature. That is, it is insensitive to impact stimuli, and thermally stable. The median particle diameter of FP-TATB was calculated to be around 14 {mu}m, and the powder can be pressed to a density of 1.82 g/cm{sup 3} without a binder. The amination process is simple and requires neither the monitoring of the ammonia gas pressure nor the controlling of the reaction temperature during amination reaction, and we anticipate no problem in large scale production of FP-TATB.

  11. Experimental and quantum chemical study on the IR, UV and electrode potential of 6-(2,3-dihydro-1,3-dioxo-2-phenyl-1 H-inden-2-yl)-2,3-dihydroxybenzaldehyde

    NASA Astrophysics Data System (ADS)

    Riahi, Siavash; Ganjali, Mohammad Reza; Bayandori Moghaddam, Abdolmajid; Norouzi, Parviz

    2008-12-01

    Electrode potential of 6-(2,3-dihydro-1,3-dioxo-2-phenyl-1 H-inden-2-yl)-2,3-dihydroxybenzaldehyde (DPDB) in methanol have been calculated theoretically. For the achievement of this task, the density functional theory (B3LYP/6-31G(d)) was employed with the inclusion of the entropic and thermochemical corrections to yield the free energies of the redox reactions. The electrode potential was also obtained experimentally by means of an electrochemical technique (cyclic voltammetry). The geometric parameters, the vibrational frequency values and the UV spectrum of DPDB and 2-(2,3-dihydro-1,3-dioxo-2-phenyl-1 H-inden-2-yl)-5,6-dioxocyclohexa-1,3-dienecarbaldehyde (DPDD is the oxidized form of DPDB), were computed using the same methods. The calculated IR spectrum of DPDB, used for the assignment of the IR frequencies, was observed in the experimental FT-IR spectrum. The correlation between the theoretical and experimental DPDB vibrational frequencies was 0.996. This agreement mutually verified the accuracy of the experimental method and the validity of the applied mathematical model.

  12. Near ultraviolet spectroscopic studies of 2,4-diamino-6-piperidinopyrimidine-3-oxide (minoxidil) and 2,4-diamino-6-piperidinopyrimidine (desoxyminoxidil)

    NASA Astrophysics Data System (ADS)

    Thamann, Thomas J.

    The near u.v. spectra of 2,4-diamino-6-piperidinopyrimidine (desoxyminoxidil) and 2,4-diamino-6-piperidinopyrimidine-3-oxide (minoxidil) can be viewed as perturbed pyrimidine spectra. The u.v. properties of pyrimidine and a series of aminopyrimidines, specifically 2,4,6-triaminopyrimidine, are examined to obtain u.v. spectral assignments for desoxyminoxidil and minoxidil. Minoxidil and its desoxy counterpart have C s symmetry, and all π → π* absorptions are allowed 1A' ← 1A' transitions. The two lowest energy π →- π* absorptions observed in minoxidil (262 nm, 292 nm) are tentatively assigned as very mild oxygen → pyrimidine ring charge-transfer transitions. Intensity decreases in protic solvents, and the results of simple Hückel molecular orbital calculations indicate that the 292 nm transition has more charge-transfer character than the 262 nm absorption. The protonated species of desoxyminoxidil and minoxidil have very similar u.v. spectra. This is due to the lack of oxygen-related charge transfer in protonated minoxidil, and the high probability that the positive charge resides in similar environments in the minoxidil and desoxyminoxidil molecular frameworks.

  13. Origin of photovoltaic effect in superconducting YBa2Cu3O6.96 ceramics

    PubMed Central

    Yang, F.; Han, M. Y.; Chang, F. G.

    2015-01-01

    We report remarkable photovoltaic effect in YBa2Cu3O6.96 (YBCO) ceramic between 50 and 300 K induced by blue-laser illumination, which is directly related to the superconductivity of YBCO and the YBCO-metallic electrode interface. There is a polarity reversal for the open circuit voltage Voc and short circuit current Isc when YBCO undergoes a transition from superconducting to resistive state. We show that there exists an electrical potential across the superconductor-normal metal interface, which provides the separation force for the photo-induced electron-hole pairs. This interface potential directs from YBCO to the metal electrode when YBCO is superconducting and switches to the opposite direction when YBCO becomes nonsuperconducting. The origin of the potential may be readily associated with the proximity effect at metal-superconductor interface when YBCO is superconducting and its value is estimated to be ~10–8 mV at 50 K with a laser intensity of 502 mW/cm2. Combination of a p-type material YBCO at normal state with an n-type material Ag-paste forms a quasi-pn junction which is responsible for the photovoltaic behavior of YBCO ceramics at high temperatures. Our findings may pave the way to new applications of photon-electronic devices and shed further light on the proximity effect at the superconductor-metal interface. PMID:26099727

  14. Vibrational, DFT, thermal and dielectric studies on 3-nitrophenol-1,3,5-triazine-2,4,6-triamine (2/1)

    NASA Astrophysics Data System (ADS)

    Sangeetha, V.; Govindarajan, M.; Kanagathara, N.; Marchewka, M. K.; Gunasekaran, S.; Anbalagan, G.

    2014-01-01

    A new organic-organic salt, 3-nitrophenol-1,3,5-triazine-2,4,6-triamine (2/1) (3-NPM) has been synthesized by slow evaporation technique at room temperature. Single crystal X-ray diffraction analysis reveals that 3-NPM crystallizes in orthorhombic system with centrosymmetric space group Pbca and the lattice parameters are a = 15.5150(6) Å, b = 12.9137(6) Å, c = 17.8323(6) Å, α = β = γ = 90° and V = 3572.8(2) (Å)3. The geometry, fundamental vibrational frequencies are interpreted with the aid of structure optimization and normal coordinate force field calculations based on density functional theory (DFT) B3LYP/6-311G(d,p) method. IR and Raman spectra of 3-NPM have been recorded and analyzed. The complete vibrational assignments are made on the basis of potential energy distribution (PED). The electric dipole moment, polarizability and the first order hyperpolarizability values of the 3-NPM have been calculated. 1H and 13C NMR chemical shifts are calculated by using the gauge independent atomic orbital (GIAO) method with B3LYP method with 6-311G (d,p) basis set. Moreover, molecular electrostatic potential (MEP) and thermodynamic properties are performed. Mulliken and Natural charges of the title molecule are also calculated and interpreted. Thermal decomposition behavior of 3-NPM has been studied by means of thermogravimetric analysis. The dielectric measurements on the powdered sample have been carried out and the variation of dielectric constant and dielectric loss at different frequencies of the applied field has been studied and the results are discussed in detail.

  15. Synthetic mucin fragments. Benzyl O-beta-D-galactopyranosyl-(1----3)-O-(2-acetamido-2-deoxy-beta-D- glucopyranosyl)-(1----6)-2-acetamido-2-deoxy-alpha-D-galactopyranoside and O-alpha-L-fucopyranosyl-(1----3)-O-(2-acetamido-2-deoxy-beta-D- glucopyranosyl)-(1----6)-2-acetamido-2-deoxy-D-galactopyranose.

    PubMed

    Thomas, R L; Rutan, J F; Abbas, S A; Matta, K L

    1989-06-15

    Benzyl 2-acetamido-6-O-(2-acetamido-2-deoxy-4,6-O-isopropylidene-beta-D- glucopyranosyl)-2-deoxy-3,4-O-isopropylidene-alpha-D-galactopyranoside (2) was obtained by acetalation of its parent disaccharide with 2,2-dimethoxypropane in hot N,N-dimethylformamide and in the presence of 4-toluenesulfonic acid. Glycosylation of 2 with 2,3,4,6-tetra-O-acetyl-alpha-D-galactopyranosyl bromide (catalyzed by mercuric cyanide), followed by removal of the protecting groups afforded the title trisaccharide 7. A second product was also isolated, which was identified as a derivative of 7 having a 2-cyanopropyl group. Glycosylation of diacetal 2 with 2,3,4-tri-O-benzyl-alpha-L-fucopyranosyl bromide (under catalysis by bromide ion), followed by systematic removal of the protecting groups furnished the title trisaccharide 13. The structures of both 7 and 13 were established by 13C-n.m.r. spectroscopy.

  16. Solid state and solution study of some phosphoramidate derivatives containing the P(O)NHC(O) bifunctional group: crystal structures of CCl(2)HC(O)NHP(O)(NCH(3)(CH(2)C(6)H(5)))(2), p-ClC(6)H(4)C(O)NHP(O)(NCH(3)(CH(2)C(6)H(5)))(2), CCl(2)HC(O)NHP(O)(N(CH(2)C(6)H(5))(2))(2) and p-BrC(6)H(4)C(O)NHP(O)(N(CH(2)C(6)H(5))(2))(2).

    PubMed

    Dehghanpour, Saeed; Welter, Richard; Barry, Aliou Hamady; Tabasi, Farzaneh

    2010-04-01

    Synthetic methods for several novel phosphoramidate compounds containing the P(O)NHC(O) bifunctional group were developed. These compounds with the general formula R(1)C(O)NHP(O)(N(R(2))(CH(2)C(6)H(5)))(2), where R(1)=CCl(2)H, p-ClC(6)H(4), p-BrC(6)H(4), o-FC(6)H(4) and R(2)=hydrogen, methyl, benzyl, were characterized by several spectroscopic methods and analytical techniques. The effects of phosphorus substituents on the rotation rate around the P-N(amine) bond were also investigated. (1)H NMR study of the synthesized compounds demonstrated that the presence of bulky groups attached to the phosphorus center and electron withdrawing groups in the amide moiety lead to large chemical-shift non-equivalence (Deltadelta(H)) of diastereotopic methylene protons. The crystal structures of CCl(2)HC(O)NHP(O)(NCH(3)(CH(2)C(6)H(5)))(2), p-ClC(6)H(4)C(O)NHP(O)(NCH(3)(CH(2)C(6)H(5)))(2), CCl(2)HC(O)NHP(O)(N(CH(2)C(6)H(5))(2))(2) and p-BrC(6)H(4)C(O)NHP(O)(N(CH(2)C(6)H(5))(2))(2) were determined by X-ray crystallography using single crystals. The coordination around the phosphorus center in these compounds is best described as distorted tetrahedral and the P(O) and C(O) groups are anti with respect to each other. In the compound Br-C(6)H(4)C(O)NHP(O)(N(CH(2)C(6)H(5))(2))(2) (with two independent molecules in the unit cell), two conformers are connected to each other via two different N-H...O hydrogen bonds forming a non-centrosymmetric dimer. In the crystalline lattice of other compounds, the molecules form centrosymmetric dimers via pairs of same N-H...O hydrogen bonds. The structure of CCl(2)HC(O)NHP(O)(N(CH(2)C(6)H(5))(2))(2) reveals an unusual intramolecular interaction between the oxygen of C=O group and amine nitrogen.

  17. Analysis of genetic variations in CYP2C9, CYP2C19, CYP2D6 and CYP3A5 genes using oligonucleotide microarray

    PubMed Central

    Dong, Yuanyuan; Xiao, Huasheng; Wang, Qi; Zhang, Chunxiu; Liu, Xiuming; Yao, Na; Sheng, Haihui; Li, Haiyan

    2015-01-01

    The cytochrome P450 enzymes play a critical role in the metabolism of many commonly prescribed drugs. Among them, the most important enzymes are highly polymorphic CYP2C9, CYP2C19, CYP2D6 and CYP3A5, which are responsible for about 40% of the metabolism of clinical used drugs. Here we developed a novel CYP450 oligonucleotide microarray that allow for detection of 32 known variations of CYP genes from a single multiplex reaction, including 19 polymorphisms of CYP2D6 gene, 8 polymorphisms of CYP2C9 gene, 4 polymorphisms of CYP2C19 gene and 1 polymorphism of CYP3A5 gene. 229 genomic DNA samples from unrelated Han subjects were analyzed. The microarray results showed to have high call rate and accuracy according to concordance with genotypes identified by independent bidirectional sequencing. Furthermore, we found that the major CYP2C9, CYP2C19, CYP2D6 and CYP3A5 alleles in Chinese Han population were CYP2C9*3 (allelic frequency of 10.7%), CYP2C9*2 (20.31%), CYP2C19*2 (5.68%), CYP2D6*10 (58.52%), CYP2D6*2 (13.76) and CYP3A5*3 (70.69%). With flexible DNA preparation, the microarray can significantly facilitates the process of detecting genetics variations in CYP2C9, CYP2C19, CYP2D6 and CYP3A5 gene and provide safe and effective therapy for individual patients. PMID:26770516

  18. Synthesis of N-Aryl-3,5-dichloro-4H-1,2,6-thiadiazin-4-imines from 3,4,4,5-Tetrachloro-4H-1,2,6-thiadiazine.

    PubMed

    Kalogirou, Andreas S; Manoli, Maria; Koutentis, Panayiotis A

    2015-08-21

    Condensation of 3,4,4,5-tetrachloro-4H-1,2,6-thiadiazine with a range of anilines gave 22 N-aryl-3,5-dichloro-4H-1,2,6-thiadiazin-4-imines in 43-96% yields. The scope and limitations of this condensation are briefly investigated. Furthermore, mono- and bis-substitution of the C-3 and C-5 chlorines of 3,5-dichloro-N-phenyl-4H-1,2,6-thiadiazin-4-imine by amine and alkoxide nucleophiles is explored. Finally, Stille coupling chemistry is used to prepare several N-phenyl-3,5-diaryl-4H-1,2,6-thiadiazin-4-imines. PMID:26261875

  19. Synthesis, single crystal structure, spectroscopic characterization and molecular properties of (2E)-3-(2,6-dichlorophenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one

    NASA Astrophysics Data System (ADS)

    Chidan Kumar, C. S.; Quah, Ching Kheng; Balachandran, V.; Fun, Hoong-Kun; Asiri, A. M.; Chandraju, Siddegowda; Karabacak, Mehmet

    2016-07-01

    A novel (2E)-3-(2,6-dichlorophenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one (DCPDMP) compound has been synthesized and its single crystal has been grown by slow evaporation technique. The structure of the compound has been characterized by FT-IR, FT-Raman and single-crystal X-ray diffraction techniques. The optimized molecular structure, vibrational wavenumbers, corresponding vibrational assignments of the compound have been investigated by means of the density functional theory. The molecule crystallizes in triclinic system, space group P-1 with a = 7.6179 (7), b = 8.5023 (7), c = 12.1967 (10) Å, V = 764.39 (11) Å3 and two molecules in the unit cell. The crystal structure is primarily stabilized through intramolecular C-H … Cl and C-H … O hydrogen bonds and intermolecular C-H … O and weak C-H … π interactions. These inter- and intramolecular interactions are analyzed. Moreover, the molecular electrostatic potential surface of the molecule has been constructed. Global and local reactivity descriptors and dipole moment (μ), static polarizability (α), first order hyperpolarizability (β) and optical gap (ΔE) have been also calculated to study the nonlinear optical (NLO) property of the title compound.

  20. n-Propyl 2,3,4,6-tetra-O-acetyl-β-d-glucopyran­oside

    PubMed Central

    Mönch, Bettina; Emmerling, Franziska; Kraus, Werner; Becker, Roland; Nehls, Irene

    2013-01-01

    The title compound [systematic name: (2R,3R,4S,5R,6R)-2-(acet­oxy­meth­yl)-6-propoxytetra­hydro-2H-pyran-3,4,5-triyl triacetate], C17H26O10, was formed by a Koenigs–Knorr reaction of 2,3,4,6-tetra-O-acetyl-α-d-glucopyranosyl bromide and n-propanol. The central ring adopts a chair conformation. The crystal does not contain any significant inter­actions such as hydrogen bonds. PMID:23424448

  1. Design, synthesis and biological assessment of novel N-substituted 3-(phthalimidin-2-yl)-2,6-dioxopiperidines and 3-substituted 2,6-dioxopiperidines for TNF-α inhibitory activity.

    PubMed

    Luo, Weiming; Yu, Qian-sheng; Salcedo, Isidro; Holloway, Harold W; Lahiri, Debomoy K; Brossi, Arnold; Tweedie, David; Greig, Nigel H

    2011-07-01

    Eight novel 2-(2,6-dioxopiperidin-3-yl)phthalimidine EM-12 dithiocarbamates 9 and 10, N-substituted 3-(phthalimidin-2-yl)-2,6-dioxopiperidines 11-14 and 3-substituted 2,6-dioxopiperidines 16 and 18 were synthesized as tumor necrosis factor-α (TNF-α) synthesis inhibitors. Synthesis involved utilization of a novel condensation approach, a one-pot reaction involving addition, iminium rearrangement and elimination, to generate the phthalimidine ring required for the creation of compounds 9-14. Agents were, thereafter, quantitatively assessed for their ability to suppress the synthesis on TNF-α in a lipopolysaccharide (LPS)-challenged mouse macrophage-like cellular screen, utilizing cultured RAW 264.7 cells. Whereas compounds 9, 14 and 16 exhibited potent TNF-α lowering activity, reducing TNF-α by up to 48% at 30 μM, compounds 12, 17 and 18 presented moderate TNF-α inhibitory action. The TNF-α lowering properties of these analogs proved more potent than that of revlimid (3) and thalidomide (1). In particular, N-dithiophthalimidomethyl-3-(phthalimidin-2-yl)-2,6-dioxopiperidine 14 not only possessed the greatest potency of the analogs to reduce TNF-α synthesis, but achieved this with minor cellular toxicity at 30 μM. The pharmacological focus of the presented compounds is towards the development of well-tolerated agents to ameliorate the neuroinflammation, that is, commonly associated with neurodegenerative disorders, epitomized by Alzheimer's disease and Parkinson's disease. PMID:21658960

  2. Synthesis and anti-inflammatory activity of some 3-(4,6-disubtituted-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl) propanoic acid derivatives.

    PubMed

    Mokale, Santosh N; Shinde, Sandeep S; Elgire, Rupali D; Sangshetti, Jaiprakash N; Shinde, Devanand B

    2010-08-01

    A series of 3-(4,6-disubtituted-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl) propanoic acid derivatives has been synthesized by condensation of thiourea, 5-(4-subtituted phenyl)-5-oxopentanoic acid and substituted aldehyde. The synthesized compounds were screened for their anti-inflammatory activity using rat paw edema method. Most of the compounds from the series showed significant (p <0.05) anti-inflammatory activity.

  3. Structure-activity relationships of 6-(2,6-dichlorophenyl)-8-methyl-2-(phenylamino)pyrido[2,3-d]pyrimidin-7-ones: toward selective Abl inhibitors

    PubMed Central

    Antczak, Christophe; Veach, Darren R.; Ramirez, Christina N.; Minchenko, Maria A.; Shum, David; Calder, Paul A.; Frattini, Mark G.; Clarkson, Bayard; Djaballah, Hakim

    2013-01-01

    We report the design, synthesis and structure-activity relationship (SAR) of a series of novel pyrido[2,3-d]pyrimidin-7-one compounds as potent Abl kinase inhibitors. We evaluate their specificity profile against a panel of human recombinant kinases, as well as their biological profile toward a panel of well characterized cancer cell lines. Our study reveals that substitutions in the -3 and -4 positions of the phenylamino moiety lead to improved potency and improved selectivity both in target-based and cell based assays. Altogether, our results provide an insight into the SAR of pyrido[2,3-d]pyrimidin-7-ones for the development of drug candidates with improved potency and selectivity for the targeted treatment of CML. PMID:19889540

  4. Evaluation to the effect of B2O3-La2O3-SrO-Na2O-Al2O3 bonding agent on Ti6Al4V-porcelain bonding.

    PubMed

    Zhao, C Q; Wu, S Q; Lu, Y J; Gan, Y L; Guo, S; Lin, J J; Huang, T T; Lin, J X

    2016-10-01

    Low-fusing bonding agents have been widely applied in Ti-ceramics restorations. As an important category, borate bonding agents have great potentials in increasing Ti-porcelain bonding. The purpose of this study is to evaluate the effect of borate bonding agent with addition of Na2O and Al2O3 on Ti6Al4V-porcelain bonding. The thermal properties of borate bonding agent, such as glass transition temperature (Tg) and crystallization peak temperature (Tp), were investigated to establish the sintering process. And the coefficient of thermal expansion (CTE) was to evaluate the matching effect of porcelain to Ti6Al4V. The bond strength was analyzed by the three point bending test. The microscopic morphology of the borate bonding agent surface after sintering, the interface of Ti-borate bonding agent-porcelain, and the fracture mode after porcelains fracture, were studied to assess the influence of borate bonding agent on Ti6Al4V-ceramics. With the addition of Na2O and Al2O3, the porcelain residues were observed increased indication on the Ti6Al4V surface after porcelain fracture and the bond strength was acquired the maximum (49.45MPa) in the bonding agent composition of 75.70B2O3-5.92La2O3-11.84SrO-4.67Na2O-1.87Al2O3. Those results suggest that borate bonding agent is an effective way to improve the Ti6Al4V-ceramics bond strength. And the addition of Na2O and Al2O3 strengthen this effect. PMID:27344231

  5. Structural and photophysical properties of HPPCO (4-hydroxy-5-phenyl-6H-pyrido[3,2,1-jk]carbazol-6-one) derivatives

    NASA Astrophysics Data System (ADS)

    Jeong, Yong-Kwang; Kim, Min-Ah; Lee, Hyo-Sung; Kim, Jong-Moon; Lee, Sung Woo; Kang, Jun-Gill

    2015-01-01

    Proton-substitution effects of 4-hydroxy-5-phenyl-6H-pyrido[3,2,1-jk]carbazol-6-one (HPPCO) on structural and photophysical properties were presented. HPPCO crystallized in the orthorhombic space group Pbca with an intermolecular hydrogen bonding between OH and oxygen atom of the carbonyl. The proton-substituted derivatives, 6-oxo-5-phenyl-6H-pyrido[3,2,1-jk]carbazol-4-yl acetate (OPPCA) and 6-oxo-5-phenyl-6H-pyrido[3,2,1-jk]carbazol-4-yl benzoate (OPPCB), crystallized in the monoclinic P21/c space group. For OPPCA and OPPCB, a weak interaction between carbonyl oxygen atom in the substituted group and carbon atom in the fused ring was responsible for three-dimensional arrangements. In addition, 6-oxo-5-phenyl-6H-pyrido[3,2,1-jk]carbazol-4-yl furan-2-carboxylate (OPPCF), and 6-oxo-5-phenyl-6H-pyrido[3,2,1-jk]carbazol-4-yl naphthoate (OPPCN) were also synthesized. HPPCO and the four derivatives excited by ultraviolet (UV) light produced blue emission. Proton substitution of the OH group significantly increased the radiative transitions and moderately decreased the non-radiative transitions. Consequently the luminescence quantum yields of the derivatives enhanced more than 4.6-fold, no matter what the groups were substituted. Structural and optical properties were further determined using density functional theory (DFT) and ZINDO calculations. The planar structure of the pyridocarbazole-fused ring resulted in π → π* electronic transitions within the main frame, with an additional transition from the n(O) of carbonyl to the π* of the main frame. The three excited states that arose from these transitions were responsible for the blue luminescence.

  6. Further evidence for the tetraoxoiodate(V) anion, IO(4)(3-): hydrothermal syntheses and structures of Ba[(MoO(2))(6)(IO(4))(2)O(4)] x H(2)O and Ba(3)[(MoO(2))(2)(IO(6))(2)] x 2H(2)O.

    PubMed

    Sykora, Richard E; Wells, Daniel M; Albrecht-Schmitt, Thomas E

    2002-05-20

    The hydrothermal reaction of MoO(3) with BaH(3)IO(6) at 180 degrees C for 3 days results in the formation of Ba[(MoO(2))(6)(IO(4))(2)O(4)] x H(2)O (1). Under similar conditions, the reaction of Ba(OH)(2) x 8H(2)O with MoO(3) and Ba(IO(4))(2) x 6H(2)O yields Ba(3)[(MoO(2))(2)(IO(6))(2)] x 2H(2)O (2). The structure of 1, determined by single-crystal X-ray diffraction, consists of corner- and edge-sharing distorted MoO(6) octahedra that create two-dimensional slabs. Contained within this molybdenum oxide framework are approximately C(2v) tetraoxoiodate(V) anions, IO(4)(3-), that are involved in bonding with five Mo(VI) centers. The two equatorial oxygen atoms of the IO(4)(3-) anion chelate a single Mo(VI) center, whereas the axial atoms are mu(3)-oxo groups and complete the octahedra of four MoO(6) units. The coordination of the tetraoxoiodate(V) anion to these five highly electropositive centers is probably responsible for stabilizing the substantial anionic charge of this anion. The Ba(2+) cations separate the layers from one another and form long ionic contacts with neighboring oxygen atoms and a water molecule. Compound 2 also contains distorted MoO(6) octahedra. However, these solely edge-share with octahedral hexaoxoiodate(VII), IO(6)(5-), anions to form zigzagging one-dimensional, (1)(infinity)[(MoO(2))(IO(6))](3-), chains that are polar. These chains are separated from one another by Ba(2+) cations that are coordinated by additional water molecules. Bond valence sums for the iodine atoms in 1 and 2 are 5.01 and 7.03, respectively. Crystallographic data: 1, monoclinic, space group C2/c, a = 13.584(1) A, b = 7.3977(7) A, c = 20.736(2) A, beta = 108.244(2) degrees, Z = 4; 2, orthorhombic, space group Fdd2, a = 13.356(7) A, b = 45.54(2) A, c = 4.867(3) A, Z = 8.

  7. The composition of Saturn's atmosphere at northern temperate latitudes from Voyager IRIS spectra - NH3, PH3, C2H2, C2H6, CH3D, CH4, and the Saturnian D/H isotopic ratio

    NASA Technical Reports Server (NTRS)

    Courtin, R.; Gautier, D.; Marten, A.; Bezard, B.; Hanel, R.

    1984-01-01

    The vertical distributions and mixing ratios of minor constituents in the northern hemisphere of Saturn are investigated. Results are obtained for NH3, PH3, C2H2, C2H6, CH3D, and CH4; the D/H ratio is obtained from the CH4 and CH3D abundances. The NH3 mixing ratio in the upper atmosphere is found to be compatible with the saturated partial pressure. The inferred PH3/H2 ratio of 1.4 + or - 0.8 x 10 to the -6th is higher than the value derived from the solar P/H ratio. The stratospheric C2H2/H2 and C2H6/H2 ratios are, respectively, 2.1 + or - 1.4 x 10 to the -7th and 3.0 + or - 1.1 x 10 to the -6th; the latter decreases sharply below the 20-50 mbar level. The results for CH3D/H2 and CH4/H2 imply an enrichment of Saturn's upper atmosphere in carbon by a factor of at least three over the solar abundance. The interpretation of two NH3 lines in the five-micron window suggests a NH3/H2 ratio at the two bar level below the solar value.

  8. Reversible addition of water to the high-hydride-content cluster [Rh6(PiPr3)6H12][BArF4]2. Synthesis and Structure of [Rh6PiPr3)6H11(OH)][BArF4]2.

    PubMed

    Douglas, Thomas M; Brayshaw, Simon K; Raithby, Paul R; Weller, Andrew S

    2008-02-01

    The hydroxyhydrido salt [Rh(6)(P(i)Pr(3))(6)H(11)(OH)][BArF(4)](2) results from the addition of water to [Rh(6)(P(i)Pr(3))(6)H(12)][BArF(4)](2). This reaction is reversible, and the addition of dihydrogen to [Rh(6)(P(i)Pr(3))(6)H(11)(OH)][BArF(4)](2) results in the elimination of water and the regeneration of the hydride cluster. PMID:18181618

  9. Salt-free synthesis of samarium-aluminum mixed-metal alkoxides: X-ray crystal structures of [[(i-Pr-O)(i-Bu)Al(mu-O-i-Pr)(2)Sm(O-i-Pr)(HO-i-Pr)](mu-O-i-Pr)](2), [(THF)(2)Sm(O-t-Bu)(2)(mu-O-t-Bu)(2)Al(i-Bu)(2)], Sm(OAr)(3)(THF)(3) (Ar = 2,4,6-Me(3)C(6)H(2)), [Nd(mu-OAr)(OAr)(2)(py)(2)](2) (Ar = 2,4,6-Me(3)C(6)H(2)), and (ArO)(3)Sm[(mu-O-t-Bu)(2)Al(2)(O-t-Bu)(4)] (Ar = 2,6-i-Pr(2)C(6)H(3)).

    PubMed

    Giesbrecht, Garth R; Gordon, John C; Clark, David L; Scott, Brian L; Watkin, John G; Young, Kenneth J

    2002-12-01

    Reaction of equimolar quantities of Sm[N(SiMe(3))(2)](3) and Al(i-Bu)(3) with 6 equiv of iso-propyl alcohol in toluene leads to the formation of the mixed-metal alkoxide complex [[(i-Pr-O)(i-Bu)Al(mu-O-i-Pr)(2)Sm(O-i-Pr)(HO-i-Pr)](mu-O-i-Pr)](2) (1). An analogous reaction between 1:1 Sm[N(SiMe(3))(2)](3)/Al(i-Bu)(3) and 6 equiv of tert-butyl alcohol, followed by addition of THF, produces the THF adduct [(THF)(2)Sm(O-t-Bu)(2)(mu-O-t-Bu)(2)Al(i-Bu)(2)] (2). Compound 1 crystallizes in the space group P1 while 2 crystallizes in space group Cmcm. Cell parameters for 1: a = 11.028(2) A, b = 12.168(2) A, c = 12.879(2) A, alpha = 82.84(1) degrees, beta = 64.88(1) degrees, gamma = 70.80(1) degrees, Z = 1. Cell parameters for 2: a = 11.304(2) A, b = 22.429(4) A, c = 15.768(2) A, Z = 4. Attempts to prepare the bulkier derivatives result in the formation of lanthanide aryloxide species only; reaction between equimolar amounts of Ln[N(SiMe(3))(2)](3) (Ln = Sm, Nd) and Al(i-Bu)(3) with 6 equiv of HO-2,4,6-Me(3)C(6)H(2), followed by the addition of THF or pyridine, yields the Lewis base adducts Sm(OAr)(3)(THF)(3) (3) and [Nd(mu-OAr)(OAr)(2)(py)(2)](2) (4). Compound 3 crystallizes in the space group Pbca while 4 crystallizes in space group P2(1)/c. Cell parameters for 3: a = 16.5822(9) A, b = 15.5668(9) A, c = 29.902(2) A, Z = 8. Cell parameters for 4: a = 13.4496(8) A, b = 20.034(1) A, c = 16.206(1) A, beta = 113.782(1) degrees, Z = 2. Reaction of Al(2)(O-t-Bu)(6) with [Sm(OAr)(3)](2) (Ar = 2,6-i-Pr(2)C(6)H(3)) yields the adduct (ArO)(3)Sm[(mu-O-t-Bu)(2)Al(2)(O-t-Bu)(4)] (5), which crystallizes in the space group P2(1)/n. Cell parameters for 5: a = 14.0960(7) A, b = 27.3037(15) A, c = 16.7893(9) A, beta = 92.216(1) degrees, Z = 4. PMID:12444780

  10. Design and calibration of pulsed vapor generators for 2,4,6-trinitrotoluene, cyclo-1,3,5-trimethylene-2,4,6-trinitramine, and pentaerythritol tetranitrate

    SciTech Connect

    Davies, J.P.; Blackwood, L.G.; Davis, S.G.; Goodrich, L.D.; Larson, R.A. )

    1993-11-01

    Computer-controlled pulsed explosive vapor generators for 2,4,6-trinitrotoluene (TNT), cyclo-1,3,5-trimethylene-2,4,6-trinitramine (RDX), and pentaerythritol (PETN) were built and calibrated to support an independent validation and verification facility for explosive detection systems for the Federal Aviation Administration at the Idaho National Engineering Laboratory. The explosive vapor generators will be used as quantitative vapor standards to establish the lower limits of detection of explosive detection systems. The generators were constructed using pure explosive suspended on quartz beads which were then loaded into a stainless steel tube. The tube was coiled and placed into a temperature-controlled chamber. A carrier gas (ultrapure air) was passed through the coil to carry the explosive molecules. The generators are capable of delivering a pulse of varying explosive mass through the control of coil temperature, airflow rate, and pulse width. Preliminary calibrations have been completed in the picogram to nanogram range using an ion mobility spectrometer as the calibrating instrument. 8 refs., 5 figs., 6 tabs.

  11. The crystal structures of m,o-Ce3Pt4Sn6 and Ce1-xPt6Al13+2x

    NASA Astrophysics Data System (ADS)

    Paschinger, Werner; Yubuta, Kunio; Saiga, Yuta; Takabatake, Toshiro; Giester, Gerald; Rogl, Peter

    2016-05-01

    The crystal structures of two novel ternary compounds, Ce3Pt4Sn6 and Ce1-xPt6Al13+2x (x = 0.207), have been derived by direct methods from X-ray single crystal data. Whereas Ce1-xPt6Al13+2x is of a new structure type (a = 1.42224(2) nm, c = 0.87367(1) nm, space group P 6 bar 2 m), Ce3Pt4Sn6 was found to crystallize in two different crystal modifications, (i) a monoclinic variant (a = 0.93682(2) nm, b = 0.46145(1) nm, c = 1.40434(3) nm, β = 99.635(1)°, space group P21/m), which is isotypic with the Y3Pt4Ge6-type and (ii) an orthorhombic modification (a = 2.76394(4) nm, b = 0.460588(7) nm, c = 0.93530(1) nm, space group Pnma), which crystallizes with the ordered Pr3Pt4Ge6-type. For the monoclinic arrangement m-Ce3Pt4Sn6 an intrinsically defect growth pattern was found - it grows in two related motifs (opposite directions of pentagonal units) in the ratio of 90% : 10% ensuring a stoichiometric composition. TEM observation directly revealed intrinsic building defects detected by single crystal X-ray diffraction for m-Ce3Pt4Sn6. Diffuse streaks in electron diffraction and inhomogeneous contrasts in a high resolution TEM image indicate the existence of a random stacking sequence between two related motifs.

  12. Benzophenanthridines. V. Investigation of the Rodionov-Suvorov scheme. Synthesis of 3,3-diethoxycarbonyl-2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1-tetralone

    SciTech Connect

    Kyong, D.H.; Sladkov, V.I.; Suvorov, N.N.

    1988-02-20

    Triethyl 1,3-bis(3,4-dimethoxyphenyl)propane-1,2,2-tricarboxylate was synthesized by the alkylation of the lithium enolate of ethyl homoveratrate with /alpha/-bromo(3,4-dimethoxybenzyl)malonic ester. It was converted by intramolecular acylation, catalyzed by BF/sub 3/ /times/ OEt/sub 2/, into the ACD synthon for the total synthesis of benzo(c)-phenanthridine alkaloids by the Rodionov-Suvorov scheme, i.e., 3,3-diethoxy-carbonyl-2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1-tetralone. The structure of the synthesized substances agrees well with the data from elemental analysis and IR, /sup 1/H NMR, and mass spectra.

  13. EVALUATION OF IMMUNOASSAY METHODS FOR DETERMINATION OF 3,5,6-TRICHLORO-2-PYRIDINOL IN MULTIPLE SAMPLE MEDIA

    EPA Science Inventory

    Two enzyme-linked immunosorbent assay (ELISA) methods were evaluated for the determination of 3,5,6-trichloro-2-pyridinol (3,5,6-TCP) in multiple sample media (dust, soil, food, and urine). The dust and soil samples were analyzed by the RaPID (TM) commercial immunoassay testing ...

  14. Insight into 2α-Chloro-2′(2′,6′)-(Di)Halogenopicropodophyllotoxins Reacting with Carboxylic Acids Mediated by BF3·Et2O

    PubMed Central

    Fan, Lingling; Zhi, Xiaoyan; Che, Zhiping; Xu, Hui

    2015-01-01

    Stereospecific nucleophilic substitution at the C-4α position of 2α-chloro-2′(2′,6′)-(di)halogenopicropodophyllotoxin derivatives with carboxylic acids mediated by BF3·Et2O was described. Interestingly, this stereoselective products were completely controlled by the reaction time. That is, if the reaction time was prolonged to 24.5–31 h, the resulting compounds were all transformed into the unusual C-ring aromatization products. Additionally, it demonstrated that BF3·Et2O and reaction temperature were the important factors for C-ring aromatization, and AlCl3 could be substituted for BF3·Et2O as a lewis acid for C-ring aromatization. Halogenation of E-ring of 2β-chloropodophyllotoxins with NCS or NBS also led to the same C-ring aromatization compounds. Especially compounds 5c, 6g and 7b exhibited insecticidal activity equal to that of toosendanin. PMID:26573374

  15. Tungsten phosphanylarylthiolato complexes [W{PhP(2-SC6H4)2-kappa3S,S',P} 2] and [W{P(2-SC6H4)3-kappa4S,S',S",P}2]: synthesis, structures and redox chemistry.

    PubMed

    Hildebrand, Alexandra; Lönnecke, Peter; Silaghi-Dumitrescu, Luminita; Hey-Hawkins, Evamarie

    2008-09-14

    PhP(2-SHC6H4)2 (PS2H2) reacts with WCl6 with reduction of tungsten to give the air-sensitive tungsten(IV) complex [W{PhP(2-SC6H4)2-kappa(3)S,S',P}2] (1). 1 is oxidised in air to [WO{PhPO(2-SC6H4)2-kappa(3)S,S',O}{PhP(2-SC6H4)2-kappa(3)S,S',P}] (2). The attempted synthesis of 2 by reaction of 1 with iodosobenzene as oxidising agent was unsuccessful. [W{P(2-SC6H4)3-kappa(4)S,S',S",P}2] (3) was formed in the reaction of P(2-SHC6H4)3 (PS3H3) with WCl6. The W(VI) complex 3 contains two PS3(3-) ligands, each coordinated in a tetradentate fashion resulting in a tungsten coordination number of eight. The reaction of 3 with AgBF4 yields the dinuclear tungsten complex [W2{P(2-SC6H4)3-kappa(4)S,S',S",P}3]BF4 (4). Complexes 1-4 were characterised by spectral methods and X-ray structure determination.

  16. Li(x)FeF6 (x = 2, 3, 4) battery materials: structural, electronic and lithium diffusion properties.

    PubMed

    Schroeder, Melanie; Eames, Christopher; Tompsett, David A; Lieser, Georg; Islam, M Saiful

    2013-12-21

    Lithium iron fluoride materials have attracted recent interest as cathode materials for lithium ion batteries. The electrochemical properties of the high energy density Li(x)FeF6 (x = 2, 3, 4) materials have been evaluated using a combination of potential-based and DFT computational methods. Voltages of 6.1 V and 3.0 V are found for lithium intercalation from Li2FeF6 to α-Li3FeF6 and α-Li3FeF6 to Li4FeF6 respectively. The calculated density of states indicate that Li2FeF6 possesses metallic states that become strongly insulating after lithium intercalation to form α-Li3FeF6. The large energy gain associated with this metal-insulator transition is likely to contribute to the associated large voltage of 6.1 V. Molecular dynamics simulations of lithium diffusion in α-Li3FeF6 at typical battery operating temperatures indicate high lithium-ion mobility with low activation barriers. These results suggest the potential for good rate performance of lithium iron fluoride cathode materials.

  17. Genotoxicity tests with 6-acetyl-1,1,2,4,4,7-hexamethyltetraline and 1,3,4,6,7,8-hexahydro-4,6,6,7,8,8-hexamethylcyclopenta-gamma-2-benzopyr an.

    PubMed

    Api, A M; San, R H

    1999-10-29

    6-Acetyl-1,1,2,4,4,7-hexamethyltetraline (AHTN) and 1,3,4,6,7,8-hexahydro-4,6,6,7,8,8-hexamethylcyclopenta-gamma-2-ben zopyran (HHCB), synthetic fragrance ingredients, were evaluated for potential genotoxicity in a battery of short-term tests. Salmonella typhimurium/Escherichia coli plate incorporation and liquid preincubation assays were conducted on AHTN using tester strains TA97, TA98, TA100, TA102, TA1535, TA1537 and WP2 uvrA +/- S9 activation at doses from 8 to 5000 micrograms/plate. The plate incorporation mutagenicity assay was conducted on HHCB using tester strains TA98, TA100, TA1535, TA1537, TA1538 and WP2 uvrA +/- S9 activation at doses from 10 to 5000 micrograms/plate. An in vitro cytogenetics assay in Chinese hamster ovary (CHO) cells was conducted with AHTN and HHCB at three concentrations each with +/- S9 activation. In the non-activated study, the exposure/harvest periods were 4/20-, 20/20- and 44/44-h. In the S9 activated study, the exposure/harvest periods were 4/20- and 4/44-h. In vitro unscheduled DNA synthesis (UDS) assays were conducted in primary rat hepatocytes at concentrations between 0.15 and 50 micrograms/ml for AHTN and HHCB. In vivo mouse micronucleus assays were conducted with high doses of 1600 mg AHTN/kg and of 1500 mg HHCB/kg in corn oil. No positive responses were observed in any of the tests with HHCB. With AHTN, no positive responses were observed except for cells with structural aberrations in the in vitro cytogenetics assay in CHO cells with S9 activation at the treatment/harvest time of 4/20 h. In initial studies with AHTN, the high dose of 7.8 micrograms/ml showed 0.5% aberrant cells, with the mitotic index at 41% relative to vehicle control and cell growth inhibition in the range of 25-50%. Thus the genotoxicity findings with AHTN were limited to this one positive response; all other genotoxicity tests with AHTN were considered as negative. In particular, the negative finding in the in vivo assay supports AHTN as not likely

  18. Identification of a novel hydroxylated metabolite of 2,2',3,5',6-pentachlorobiphenyl formed in whole poplar plants.

    PubMed

    Ma, Cunxian; Zhai, Guangshu; Wu, Huimin; Kania-Korwel, Izabela; Lehmler, Hans-Joachim; Schnoor, Jerald L

    2016-02-01

    Polychlorinated biphenyls (PCBs) are a group of persistent organic pollutants consisting of 209 congeners. Oxidation of several PCB congeners to hydroxylated PCBs (OH-PCBs) in whole poplar plants has been reported before. Moreover, 2,2',3,5',6-pentachlorobiphenyl (PCB95), as a chiral congener, has been previously shown to be atropselectively taken up and transformed in whole poplar plants. The objective of this study was to determine if PCB95 is atropselectively metabolized to OH-PCBs in whole poplar plants. Two hydroxylated PCB95s were detected by high-performance liquid chromatography-mass spectrometry in the roots of whole poplar plants exposed to racemic PCB95 for 30 days. The major metabolite was confirmed to be 4'-hydroxy-2,2',3,5',6-pentachlorobiphenyl (4'-OH-PCB95) by gas chromatography-mass spectrometry (GC-MS) using an authentic reference standard. Enantioselective analysis showed that 4'-OH-PCB95 was formed atropselectively, with the atropisomer eluting second on the Nucleodex β-PM column (E2-4'-OH-PCB95) being slightly more abundant in the roots of whole poplar plants. Therefore, PCB95 can at least be metabolized into 4'-OH-PCB95 and another unknown hydroxylated PCB95 (as a minor metabolite) in whole poplar plants. Both atropisomers of 4'-OH-PCB95 are formed, but E2-4'-OH-PCB95 has greater atropisomeric enrichment in the roots of whole poplar plants. A comparison with mammalian biotransformation studies indicates a distinctively different metabolite profile of OH-PCB95 metabolites in whole poplar plants. Our observations suggest that biotransformation of chiral PCBs to OH-PCBs by plants may represent an important source of enantiomerically enriched OH-PCBs in the environment.

  19. A Raman spectroscopic study of the basic carbonate mineral callaghanite Cu2Mg2(CO3)(OH)62H2O

    NASA Astrophysics Data System (ADS)

    Čejka, Jiří; Sejkora, Jiří; Jebavá, Ivana; Xi, Yunfei; Couperthwaite, Sara J.; Frost, Ray L.

    2013-05-01

    Raman spectrum of callaghanite, Cu2Mg2(CO3)(OH)62H2O, was studied and compared with published Raman spectra of azurite, malachite and hydromagnesite. Stretching and bending vibrations of carbonate and hydroxyl units and water molecules were tentatively assigned. Approximate O-H…O hydrogen bond lengths were inferred from the spectra. Because of the high content of hydroxyl ions in the crystal structure in comparison with low content of carbonate units, callaghanite should be better classified as a carbonatohydroxide than a hydroxycarbonate.

  20. Stability of 2{radical} (2) {times}2{radical} (2) oxygen ordered superstructures in YBa{sub 2}Cu{sub 3}O{sub 6+x}

    SciTech Connect

    Aligia, A.A. |; Koval, S.; Migoni, R. |

    1998-01-01

    We have compared the ground-state energy of several observed or proposed {open_quotes}2{radical} (2) {times}2{radical} (2) oxygen ordered superstructures{close_quotes} [{open_quotes}herringbone{close_quotes} structures (HS{close_quote}s)], with those of {open_quotes}chain superstructures{close_quotes} (CS{close_quote}s) (in which the O atoms of the basal plane are ordered in chains), for different compositions x in YBa{sub 2}Cu{sub 3}O{sub 6+x}. The model Hamiltonian contains (i) the Madelung energy, (ii) a term linear in the difference between Cu and O hole occupancies which controls charge transfer, and (iii) covalency effects based on known results for t-J models in one and two dimensions. The optimum distribution of charge is determined, minimizing the total energy, and depends on two parameters which are determined from known results for x=1 and x=0.5. We obtain that on the O lean side, only CS{close_quote}s are stable, while for x=7/8, a HS with regularly spaced O vacancies added to the x=1 structure is more stable than the corresponding CS for the same x. We find that the detailed positions of the atoms in the structure and long-range Coulomb interactions are crucial for the electronic structure, the mechanism of charge transfer, the stability of the different phases, and the possibility of phase separation. {copyright} {ital 1998} {ital The American Physical Society}

  1. 2-Methylpyridinium/pyridinium 5-(2,4-dinitrophenyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olates as potent anticonvulsant agents—synthesis and crystal structure

    NASA Astrophysics Data System (ADS)

    Mangaiyarkarasi, G.; Kalaivani, D.

    2013-12-01

    The molecular salt, 2-methylpyridinium 5-(2,4-dinitrophenyl)-2,6-dioxo-1,2,3,6-tetrahydropy-rimidin-4-olate) ( I), is prepared from the ethanolic solution of 1-chloro-2,4-dinitrobenzene, pyrimidine-2,4,6-(1H,3H,5H)-trione (barbituric acid) and 2-methylpyridine at room temperature, and the molecular salt, pyridinium 5-(2,4-dinitrophenyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate ( II), is prepared from the same reactants, by dissolving them in hot DMSO and ethanol mixture at 70°C. The structures of I and II are characterized by visible, IR, 1H-NMR, 13C-NMR and elemental analysis and confirmed by single crystal X-ray analysis. Both the salts crystallize in triclinic crystal system with sp. gr. . They possess noticeable anticonvulsant activity even at low concentration (25 mg/kg). Acute toxicity studies of these complexes indicate that LD50 values are greater than 1500 mg/kg and the tested animals do not show any behavioural changes.

  2. 2-Methylpyridinium/pyridinium 5-(2,4-dinitrophenyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olates as potent anticonvulsant agents—synthesis and crystal structure

    SciTech Connect

    Mangaiyarkarasi, G.; Kalaivani, D.

    2013-12-15

    The molecular salt, 2-methylpyridinium 5-(2,4-dinitrophenyl)-2,6-dioxo-1,2,3,6-tetrahydropy-rimidin-4-olate) (I), is prepared from the ethanolic solution of 1-chloro-2,4-dinitrobenzene, pyrimidine-2,4,6-(1H,3H,5H)-trione (barbituric acid) and 2-methylpyridine at room temperature, and the molecular salt, pyridinium 5-(2,4-dinitrophenyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate (II), is prepared from the same reactants, by dissolving them in hot DMSO and ethanol mixture at 70°C. The structures of I and II are characterized by visible, IR, {sup 1}H-NMR, {sup 13}C-NMR and elemental analysis and confirmed by single crystal X-ray analysis. Both the salts crystallize in triclinic crystal system with sp. gr. P-bar1. They possess noticeable anticonvulsant activity even at low concentration (25 mg/kg). Acute toxicity studies of these complexes indicate that LD{sub 50} values are greater than 1500 mg/kg and the tested animals do not show any behavioural changes.

  3. AGN 2979 [3(3-methoxyphenyl)-3-(3-dimethylaminopropyl)-4, 4-dimethylpiperidine-2,6-dione]. An inhibitor of the activation of tryptophan hydroxylase.

    PubMed

    Boadle-Biber, M C; Phan, T H

    1986-05-01

    AGN 2979 [3-(3-methoxyphenyl)-3-(3-dimethylaminopropyl)-4, 4-dimethylpiperidine-2,6-dione] blocked the increase in tryptophan hydroxylase activity that occurred when slices of brainstem were exposed to a depolarizing medium or to agents that mobilize intracellular pools of calcium, but it had no effect on the activity of enzyme prepared from slices of brainstem incubated in control medium. AGN 2979 also blocked the calcium-calmodulin-dependent activation of tryptophan hydroxylase that was seen when supernatant preparations of the enzyme were exposed to phosphorylating conditions but not the activation induced by calcium-dependent proteases that was triggered by millimolar calcium concentrations. An identical pattern of inhibition has been found with the antipsychotic drugs, haloperidol and fluphenazine [Boadle-Biber, Biochem. Pharmac. 31, 2495 (1982)]. The sensitivity to the same inhibitors of both the activation of tryptophan hydroxylase produced by pretreatment of brainstem slices and that induced by incubation of supernatant preparations of enzyme under phosphorylating conditions suggests involvement of a common mechanism of enzyme activation in response to these different treatments.

  4. [N6-dipeptide derivatives of the N12-ribosyl-indolo[2,3-a]carbazole].

    PubMed

    Goryunova, O V; Zakharchuk, G M; Zhukova, O S; Fetisova, L V; Kuzmina, N E

    2014-01-01

    N6-derivatives of N12-ribosyl-indolo[2,3-a]pirrolo[3,4-c]carbazole-5,7-dione are synthesized as potential antitumor agents, in which an atom of N6-pyrrole part of heterocycle is included into the dipeptide residual of the general formula >N6-(CH2)n-CO-Ala/βAla-OMe (n = 2 or 3). These compounds are derived by reacting of 13-methyl-12-(2,3,4-three-O-acetyl-β-D-ribopyranosyl)indolo[2,3-a]furano[3,4-c] carbazole-5,7-dione with dipeptides, having an unreplaced N-amino end-group, in DMF at 130°C, wherein the nitrogen atom of peptide amino group replaces oxygen O6 in furan ring of heterocycle and is embedded in imide nitrogen atom of pyrrole N6. The ability of the obtained compounds to inhibit growth of SKOV3 human ovarian carcinoma cells was studied, only derivative with radical >N6-(CH2)3-CO-L-Ala-OMe showed cytotoxic activity with an inhibitory concentration of IC50 = 8 μM. PMID:25898719

  5. Growth, thermal, mechanical, structural and optical properties of organic NLO crystals of novel cis-2,6-bis(2-chlorophenyl)-3,3-dimethylpiperidin-4-one

    NASA Astrophysics Data System (ADS)

    Ponnuswamy, S.; Mohanraj, V.; Ilango, S. S.; Thenmozhi, M.; Ponnuswamy, M. N.

    2015-02-01

    An organic NLO material viz., cis-2,6-bis(2-chlorophenyl)-3,3-dimethylpiperidin-4-one (2C3DMPO), has been synthesized and a slow evaporation technique was applied to produce a single crystal. X-ray diffraction study on the single crystal 2C3DMPO reveals a non-centro symmetric crystal, possessing a monoclinic space group P21 and prefers to adopt a chair conformation. The crystal has been characterised using UV, FT-IR and NMR spectral studies. Solubility study and mechanical study using micro hardness methods have also been carried out. Furthermore, the thermal stability of the crystal was established by TG/DTA. The second harmonic conversion efficiency of the crystal was determined using the Kurtz and Perry powder technique and the activity observed was 3.83 times greater than that of KDP.

  6. Pyroxene-type compounds NaM3+Ge2O6, with M = Ga, Mn, Sc and In.

    PubMed

    Redhammer, Günther J; Tippelt, Gerold

    2014-09-01

    The four title compounds, namely sodium gallium germanate, NaGaGe2O6, sodium manganese vanadate germanate, NaMnV0.1Ge1.9O6, sodium scandium germanate, NaScGe2O6, and sodium indium germanate, NaInGe2O6, adopt the high-temperature structure of the pyroxene-type chain germanates, with monoclinic symmetry and space group C2/c. The lattice parameters, the individual and average bond lengths involving M1, and the distortion parameters scale well with the ionic radius of the M1 cation. NaGaGe2O6 has more distorted M1 sites and more extended tetrahedral chains than NaInGe2O6, in which a high degree of kinking is required to maintain the connection between the octahedral and tetrahedral building units of the pyroxene structure. An exceptional case is NaMnGe2O6, in which the strong Jahn-Teller effect of Mn(3+) results in more distorted octahedral sites than expected according to linear extrapolation from the other NaM(3+)Ge2O6 pyroxenes. In contrast with the literature, minor incorporations of V(5+) in the tetrahedral site and a corresponding reduction of Mn(3+) to Mn(2+) in the octahedral sites in the present sample lower the Jahn-Teller distortion and stabilize the Mn-bearing pyroxene, even allowing its synthesis at ambient pressure. PMID:25186356

  7. Luminescence intensity enhancement of Eu2+ and Eu3+ by Tb3+ in LiLa9(SiO4)6O2

    NASA Astrophysics Data System (ADS)

    Xie, Mubiao; Zhu, Guoxian; Pan, Rongkai; Li, Dongyu; Hou, Dejian

    2016-06-01

    Novel yellow-emitting phosphors LiLa9(SiO4)6O2: 0.05Eu, xTb (x  =  0, 0.01, 0.03, 0.02, 0.04, 0.06, 0.08, 0.10) were prepared by a solid-state reaction in a CO-reducing atmosphere. The excitation and emission spectra, and the fluorescence decays were measured and discussed in detail. The fluorescence spectra results of sample LiLa9(SiO4)6O2: 0.05Eu reveal that still a small amount of Eu3+ ions are detected in the LiLa9(SiO4)6O2 host. The introduction of Tb3+ ions can enhance the emission intensity of LiLa9(SiO4)6O2: 0.05Eu under near-ultraviolet light excitation but they do not vary the emission color much. The results indicate that the yellow-emitting phosphors LiLa9(SiO4)6O2: Eu, Tb can be considered as potential phosphor-converted materials for n-UV white light-emitting diodes.

  8. 1,2,3-Triazolium-Based Poly(2,6-Dimethyl Phenylene Oxide) Copolymers as Anion Exchange Membranes.

    PubMed

    Liu, Lei; He, Shuqing; Zhang, Shufang; Zhang, Min; Guiver, Michael D; Li, Nanwen

    2016-02-01

    Anion exchange membranes (AEMs) based on 1,2,3-triazolium (TAM) were prepared from commercial poly(2,6-dimethyl phenylene oxide) (PPO) via "click chemistry" and subsequent N-alkylation. Flexible and tough membranes with various ion exchange capacities (IECs) were obtained by casting the polymers from NMP solutions. Although the resulting TAM-functionalized PPOs (PPO-TAM) membranes exhibited incomplete ion exchange in 1 M NaOH or NaHCO3 for 24 h even at elevated temperature, the highest hydroxide conductivities of the membranes were above 20 mS/cm at room temperature, which is comparable to many reported AEMs. Alkaline stability tests indicate that the PPO-TAM membranes showed a better alkaline stability than that of membranes containing imidazolium groups in 1 M NaOH at 80 °C, but still require further improvements in long-term stability for alkaline fuel cell application. An investigation of alkaline stability of model compounds demonstrated the instability of TAM cations under alkaline conditions could contribute to the deprotonation of benzylic methylene, C4 and C5 position on the triazolium ring. These results suggests that the alkaline stability of 1,2,3-triazolium cation could be improved by the introduction of substituents at the C4, C5 positions and benzylic methylene, and also provide insight and directions for organic cation designs for AEM application by the facile synthetic strategy of "click chemistry". PMID:26820176

  9. Synthetic and structural studies of the cyclopentadienyl-free yttrium alkyl alkoxide and aryloxide complexes [(Me{sub 3}Si){sub 2}CH]{sub 2}Y({mu}-OCMe{sub 3}){sub 2}Li(THF) and [Me{sub 3}SiCH{sub 2}]{sub 2}Y(OC{sub 6}H{sub 3}{sup t}Bu{sub 2}-2,6)(THF){sub 2}

    SciTech Connect

    Evans, W.J.; Broomhall-Dillard, R.N.R.; Ziller, J.W.

    1996-03-05

    YCL{sub 3} reacts with 2 equiv of LiCH(SiMe{sub 3}){sub 2} and 2 equiv of LiOCMe{sub 3} in THF to form the dialkyl dialkoxide complex [(Me{sub 3}Si){sub 2}CH]{sub 2}Y({mu}-OCMe{sub 3}){sub 2}Li(THF), 1. The yttrium in 1 is surrounded by a distorted tetrahedral arrangement of two terminal alkyl groups and two bridging alkoxide groups, and the coordination around lithium is trigonal planar. The reaction of YCl{sub 3} with 2 equiv of LiCH{sub 2}SiMe{sub 3} and 1 equiv of LiOC{sub 6}H{sub 3}{sup t}Bu{sub 2}-2,6 in THF forms the neutral dialkyl aryloxide complex (Me{sub 3}SiCH{sub 2}){sub 2}Y(OC{sub 6}H{sub 3}{sup t}Bu{sub 2}-2,6)(THF){sub 2} 2. The coordination geometry around yttrium in 2 is a distorted trigonal dipyramid with the THF groups in the apical positions. 61 refs., 2 figs., 3 tabs.

  10. The nitration pattern of energetic 3,6-diamino-1,2,4,5-tetrazine derivatives containing azole functional groups.

    PubMed

    Aizikovich, A; Shlomovich, A; Cohen, A; Gozin, M

    2015-08-21

    One of the successful strategies for the design of promising new energetic materials is the incorporation of both fuel and oxidizer moieties into the same molecule. Therefore, during recent years, synthesis of various nitro-azole derivatives, as compounds with a more balanced oxygen content, has become very popular. In the framework of this effort, we studied nitration of N(3),N(6)-bis(1H-tetrazol-5-yl)-1,2,4,5-tetrazine-3,6-diamine (BTATz; ) and its alkylated derivative N(3),N(6)-bis(2-methyl-2H-tetrazol-5-yl)-1,2,4,5-tetrazine-3,6-diamine , using a (15)N-labeled nitration agent and monitoring and analyzing products of these reactions by (15)N NMR. It was seen that the nitration of both compounds takes place only on the exocyclic ("bridging") secondary amine groups. Possible tetranitro derivative isomers N,N'-(1,2,4,5-tetrazine-3,6-diyl)bis(N-(1-nitro-1H-tetrazol-5-yl)-nitramide) and N,N'-(1,2,4,5-tetrazine-3,6-diyl)bis(N-(2-nitro-2H-tetrazol-5-yl)nitramide) , both of which have OB = 0% and calculated VODs of 9790 and 9903 m s(-1), respectively, could not be observed in the reaction mixtures, during the in situ(15)N NMR monitoring of nitration of , using (15)N-labeled nitrating agents. Following a similar strategy, a new analog of BTATz - N(3),N(6)-Bis(1H-1,2,4-triazol-5-yl)-1,2,4,5-tetrazine-3,6-diamine was obtained and its nitration was studied. The reaction of with a HNO3-Ac2O nitration mixture resulted in the formation of a new N(3),N(6)-bis(3-nitro-1H-1,2,4-triazol-5-yl)-1,2,4,5-tetrazine-3,6-diamine derivative in a moderate yield. Structures and properties of (in the form of its perchlorate salt, ) and were measured by FTIR, multinuclear NMR, MS, DSC and X-ray crystallography. It is important to note that compound exhibits exothermic decomposition at 302 °C (DSC) and >353 N (sensitivity to friction), making it a highly-promising thermally-insensitive energetic material for further development.

  11. Observation of Secondary Magnetic Transition in Tetragonal YBa2Cu3Ox (6.1≤x≤6.4)

    NASA Astrophysics Data System (ADS)

    Matsumura, Masahiro; Yamagata, Hideki; Yamada, Yoshihiro; Ishida, Kenji; Kitaoka, Yoshio; Asayama, Kunisuke; Takagi, Hidenori; Iwabuchi, Hiroyuki; Uchida, Shin-ichi

    1989-03-01

    Temperature dependence of nuclear resonance spectra for the chain Cu(1) and the plane Cu(2) sites was investigated in the oxygen-deficient tetragonal YBa2Cu3Ox (6.1≤x≤6.4). The divergence of the spin-echo decay rate for the NQR at the Cu(1) site was observed at about 20 K, irrespective of the oxygen concentration, x, in x≥6.2. Below this critical temperature, only the NQR line broadening becomes significant without any resonance shifts. The spin-echo decay rate for the NMR at the Cu(2) site in the sample with x{=}6.2 also increases divergently when the temperature is raised to the critical temperature. These facts directly indicate the secondary transition associated with the moments on the Cu(2) sites at about 20 K, which is well below the Néel temperature. Some discussions are included for the magnetic structure below the transition temperature.

  12. (Z)-Ethyl 3-(4-chloro­phen­yl)-2-cyano-3-(2,6-difluoro­benzamido)acrylate

    PubMed Central

    Dehua, Zhang; Xiaoyan, Zhang

    2008-01-01

    The title compound, C19H13ClF2N2O3, was prepared by the reaction of (Z)-ethyl 3-amino-3-(4-chloro­phen­yl)-2-cyano­acrylate and 2,6-difluoro­benzoyl chloride. The dihedral angle between the chloro­benzene and fluoro­benzene rings is 37.0 (1)°. The ethyl group is disordered over two positions [occupancies = 0.52 (2):0.48 (2)]. In addition to intra­molecular N—H⋯O and N—H⋯F hydrogen bonds, the crystal packing shows the mol­ecules to be connected by inter­molecular C—H⋯O and C—H⋯N hydrogen bonds. PMID:21581235

  13. Microscale Synthesis of 1-Bromo-3-Chloro-5-Iodobenzene: An Improved Deamination of 4-Bromo-2-Chloro-6-Iodoaniline

    ERIC Educational Resources Information Center

    Pelter, Michael W.; Pelter, Libbie S. W.; Colovic, Dusanka; Strug, Regina

    2004-01-01

    The sequence of microscale mixing of 1-bromo-3-chloro-5-iodobenzene along with reductive deamination of 4-bromo-2-chloro-6-iodoaniline is described. This novel deamination approach is beneficial in final product separation and higher product output.

  14. Acute toxicity of cadmium, copper, zinc, ammonia, 3,3 prime -dichlorobenzidine, 2,6-dichloro-4-nitroaniline, methylene chloride, and 2,4,6-trichlorophenol to juvenile grass shrimp and killifish

    SciTech Connect

    Burton, D.T.; Fisher, D.J. )

    1990-05-01

    The acute toxicity of several compounds was investigated while performing a toxicity evaluation of a complex chemical effluent. The tests were conducted for one or more of the following reasons: (1) data were not available for the chemical; (2) data were not available for the species; or (3) data were not available for the juvenile life stage of the species. Forty-eight hour acute toxicity tests were run on juvenile grass shrimp (Palaemonetes pugio) and juvenile killifish (Fundulus heteroclitus) exposed to the following compounds: cadmium, copper, zinc, ammonia, 3,3{prime}-dichlorobenzidine, 2,6-dichloro-4-nitroaniline, methylene chloride (dichloromethane) and 2,4,6-trichlorophenol.

  15. Highly selective polymer electrolyte membranes consisting of poly(2-ethyl-2-oxazoline) and Cu(NO3)2 for SF6 separation

    PubMed Central

    Lee, Woong Gi; Kang, Sang Wook

    2016-01-01

    Polymer electrolyte membranes consisting of Cu(NO3)2 and poly(2-ethyl-2-oxazoline) (POZ) were prepared for SF6/N2 separation. It was anticipated that repulsive forces would be operative between the negative charge of water and the F atoms of SF6 when Cu(NO3)2 in the composite was solvated by water, and that the barrier effect of Cu2+ ions would be activated. In fact, Cu(NO3)2 solvated by water in the POZ membrane was observed to have more higher-order ionic aggregates than free ions or ion pairs, as confirmed by FT-Raman spectroscopy. Thus, when Cu(NO3)2 solvated by water was incorporated into the POZ matrix, the N2/SF6 selectivity increased to 28.0 with a N2 permeance of 11.2 GPU at a POZ/Cu(NO3)2 mole ratio of 1:0.7. The coordinative interaction of Cu(NO3)2 with the carbonyl group in POZ was confirmed by FT-IR spectroscopy and TGA, and the film thickness of the membrane was determined from SEM analysis. PMID:26861503

  16. Highly selective polymer electrolyte membranes consisting of poly(2-ethyl-2-oxazoline) and Cu(NO3)2 for SF6 separation

    NASA Astrophysics Data System (ADS)

    Lee, Woong Gi; Kang, Sang Wook

    2016-02-01

    Polymer electrolyte membranes consisting of Cu(NO3)2 and poly(2-ethyl-2-oxazoline) (POZ) were prepared for SF6/N2 separation. It was anticipated that repulsive forces would be operative between the negative charge of water and the F atoms of SF6 when Cu(NO3)2 in the composite was solvated by water, and that the barrier effect of Cu2+ ions would be activated. In fact, Cu(NO3)2 solvated by water in the POZ membrane was observed to have more higher-order ionic aggregates than free ions or ion pairs, as confirmed by FT-Raman spectroscopy. Thus, when Cu(NO3)2 solvated by water was incorporated into the POZ matrix, the N2/SF6 selectivity increased to 28.0 with a N2 permeance of 11.2 GPU at a POZ/Cu(NO3)2 mole ratio of 1:0.7. The coordinative interaction of Cu(NO3)2 with the carbonyl group in POZ was confirmed by FT-IR spectroscopy and TGA, and the film thickness of the membrane was determined from SEM analysis.

  17. Free energy of formation of Cs 3PuCl 6 and CsPu 2Cl 7

    NASA Astrophysics Data System (ADS)

    Williamson, M. A.; Kleinschmidt, P. D.

    The free energy, enthalpy and entropy of formation of the compounds Cs 3PuCl 6 and CsPu 2Cl 7 have been determined by measuring the sublimation pressures for the reactions CsCl( s) / aiCsCl( g), {2}/{5}Cs 3PuCl 6(s) /ai {1}/{5}CsPu 2Cl 7(s) + CsCl(g) , and CsPu2Cl7( s) / ai 2 PuCl3( s) + CsCl( g). The pressures are measured using Knudsen effusion mass spectrometry over the temperature range 600 to 850 K. For the formation of Cs 3PuCl 6 from CsCl and PuCl 3, ΔG0298 = -77.3 ± 8.5 kJ/ mol, ΔH0298 = -82.1 ± 7.8 kJ/ mol, and ΔS0298 = -16.2 ± 10.9 J/ Kmol. For CsPu 2Cl 7, ΔG0298 = -39.4 ± 3.5 kJ/ mol, ΔH0298 = -40.8 ± 3.2 kJ/ mol, and ΔS0298 = -4.6 ± 4.2 J/ Kmol.

  18. Zig-zag magnetic ordering in honeycomb-layered Na3Co2SbO6

    NASA Astrophysics Data System (ADS)

    Wong, Cheryl; Avdeev, Maxim; Ling, Chris D.

    2016-11-01

    Na3Co2SbO6 is a layered oxide with a hexagonal O3-type structure, in which CdI2-type edge-sharing MO6 octahedral layers are intercalated by Na. The MO6 octahedral layer in turn adopts a honeycomb ordering pattern of magnetic (S=3/2) Co2+ sites surrounding isolated non-magnetic Sb5+ sites. Magnetic susceptibility measurements show that Na3Co2SbO6 orders antiferromagnetically below TN=8.3 K, with an effective magnetic moment of 5.22 μB (indicating a strong orbital contribution above the expected spin-only value of 3.87μB). While a honeycomb arrangement of magnetic cations could, in principle, support a co-operative long-range-ordered magnetic structure in which all nearest neighbors are antiferromagnetic with respect to one another, symmetry analysis of low-temperature neutron powder diffraction data shows that it instead adopts a partially frustrated 'zig-zag' ordering in which 2/3 of nearest-neighbor interactions are ferromagnetic and 1/3 are antiferromagnetic. The low Néel temperature and Weiss constant of θ = 2.2 K underlines the presence of significant frustration of the expected strong superexchange interactions among Co2+.

  19. Bis[6-(1H-benzimidazol-2-yl-κN 3)pyridine-2-carboxyl­ato-κ2 N,O]cobalt(II) dihydrate

    PubMed Central

    Han, Liying; Sun, Dajun

    2012-01-01

    In the title compound, [Co(C13H8N3O2)22H2O, the CoII atom has a distorted octa­hedral environment defined by four N atoms and two O atoms from two 6-(1H-benzimidazol-2-yl)pyridine-2-carboxyl­ate ligands. In the crystal, the complex mol­ecules and uncoordinated water mol­ecules are linked via N—H⋯O and O—H⋯O hydrogen bonds, forming a two-dimensional supra­molecular structure parallel to (010). π–π inter­actions are present between the imidazole, pyridine and benzene rings [centroid–centroid distances = 3.528 (2), 3.592 (2), 3.680 (2) and 3.732 (3) Å]. PMID:22259369

  20. 5,5'-[(2,4-Dichloro-phen-yl)methyl-ene]bis-(2,2-dimethyl-1,3-dioxane-4,6-dione).

    PubMed

    Zeng, Wu-Lan

    2011-08-01

    The title compound, C(19)H(18)Cl(2)O(8), was prepared by the reaction of 2,2-dimethyl-1,3-dioxane-4,6-dione and 2,4-dichloro-benzaldehyde in ethanol. The two 1,3-dioxane rings exhibit boat conformations. In the crystal, mol-ecules are linked by weak inter-molecular C-H⋯O and C-H⋯Cl hydrogen bonds, forming chains parallel to the a axis. PMID:22090945

  1. The missing hydrate AlF3·6H2Odbnd [Al(H2O)6]F3: Ionothermal synthesis, crystal structure and characterization of aluminum fluoride hexahydrate

    NASA Astrophysics Data System (ADS)

    Wang, Guangmei; Mudring, Anja-Verena

    2016-11-01

    AlF3 is a strong Lewis acid and several hydrates of it are known, namely the monohydrate, the trihydrate (of which two polymorphs have been described) and the nonohydrate, which forms in the abundance of water, as well as a more complex fluoride of composition Al0.82□0.18F2.46(H2O)0.54 whose structure has been related to the ReO3 type. The monohydrate features edge connected [AlF6] octahedra, in the tri- and nonahydrate mixed F/O coordination of aluminum is observed. Here we report on a new aluminium fluoride hydrate, AlF3·6H2O, which could be obtained via ionothermal synthesis in the ionic liquid n-hexyl-pyridinium tetrafluoroborate. The ionic liquid serves in the synthesis of AlF3·6H2O as the reaction partner (fluoride source) and solvent. Overmore it controls the water activity allowing access to the missing AlF3·6H2O. Single-crystal X-ray diffraction analysis of AlF3·6H2O shows that it crystallizes in the anti-Li3Bi-type of structure according to F3[Al(H2O)6] (Fm-3m, a = 893.1(2) pm, Z = 4) featuring hexaaqua aluminium(III) cations and isolated fluoride anions. The compound was further characterized by powder X-ray diffraction, TG/DTA, IR analyses.

  2. The fatty acid desaturase 2 (FADS2) gene product catalyzes Δ4 desaturation to yield n-3 docosahexaenoic acid and n-6 docosapentaenoic acid in human cells

    PubMed Central

    Park, Hui Gyu; Park, Woo Jung; Kothapalli, Kumar S. D.; Brenna, J. Thomas

    2015-01-01

    Docosahexaenoic acid (DHA) is a Δ4-desaturated C22 fatty acid and the limiting highly unsaturated fatty acid (HUFA) in neural tissue. The biosynthesis of Δ4-desaturated docosanoid fatty acids 22:6n-3 and 22:5n-6 are believed to proceed via a circuitous biochemical pathway requiring repeated use of a fatty acid desaturase 2 (FADS2) protein to perform Δ6 desaturation on C24 fatty acids in the endoplasmic reticulum followed by 1 round of β-oxidation in the peroxisomes. We demonstrate here that the FADS2 gene product can directly Δ4-desaturate 22:5n-3→22:6n-3 (DHA) and 22:4n-6→22:5n-6. Human MCF-7 cells lacking functional FADS2-mediated Δ6-desaturase were stably transformed with FADS2, FADS1, or empty vector. When incubated with 22:5n-3 or 22:4n-6, FADS2 stable cells produce 22:6n-3 or 22:5n-6, respectively. Similarly, FADS2 stable cells when incubated with d5-18:3n-3 show synthesis of d5-22:6n-3 with no labeling of 24:5n-3 or 24:6n-3 at 24 h. Further, both C24 fatty acids are shown to be products of the respective C22 fatty acids via elongation. Our results demonstrate that the FADS2 classical transcript mediates direct Δ4 desaturation to yield 22:6n-3 and 22:5n-6 in human cells, as has been widely shown previously for desaturation by fish and many other organisms.—Park, H. G., Park, W. J., Kothapalli, K. S. D., Brenna, J. T. The fatty acid desaturase 2 (FADS2) gene product catalyzes Δ4 desaturation to yield n-3 docosahexaenoic acid and n-6 docosapentaenoic acid in human cells. PMID:26065859

  3. 40 CFR 180.1281 - S-Abscisic Acid, (S)-5-(1-hydroxy-2,6,6-trimethyl-4-oxo-1-cyclohex-2-enyl)-3-methyl-penta-(2Z,4E...

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... 40 Protection of Environment 25 2012-07-01 2012-07-01 false S-Abscisic Acid, (S)-5-(1-hydroxy-2,6,6-trimethyl-4-oxo-1-cyclohex-2-enyl)-3-methyl-penta-(2Z,4E)-dienoic Acid; exemption from the... Exemptions From Tolerances § 180.1281 S-Abscisic Acid,...

  4. Thermal and X-Ray Analyses of High Temperature Superconductor YBa2Cu3O6.74

    NASA Astrophysics Data System (ADS)

    Kikuchi, Masae; Syono, Yasuhiko; Tokiwa, Ayako; Oh-ishi, Katsuyoshi; Arai, Hide; Hiraga, Kenji; Kobayashi, Norio; Sasaoka, Takaaki; Muto, Yoshio

    1987-06-01

    In situ observation of oxygen absorption and desorption during heating and cooling cycle with TG and DTA was done to determine the optimum preparation conditions of high Tc Y-Ba-Cu-O compounds. We suggest the best recipe in air is to fire the raw mixture of 1/2Y2O3, 2BaCO3 and 3CuO at 930°C for more than 10 h, followed by slow cooling in the furnace to take as much oxygen as possible within the specimen. With this method single phase material of an orthorhombic superconducting oxide YBa2Cu3O6.74 with Tc{=}91.3 K was synthesized, with orthorhombic unit cell dimensions of a{=}3.8180(6) Å, b{=}3.8888(7) Å, and c{=}11.668(2) Å.

  5. [The neuroprotective action of enantiomers and racemate of 2-(3,7-dioxo-2,4,6,8-tetraazabicyclo[3.3.0]oct-2-yl)-4-methylthiobutanoic acid].

    PubMed

    Kravchenko, A N; Baranov, V V; Anikina, L V; Vikharev, Iu B; Bushmarinov, I S; Neliubina, Iu V

    2012-01-01

    Neurotropic, neuroprotective and antioxidant actions of the enantiomers and the racemate of 2-(3,7-dioxo-2,4,6,8-tetraazabicyclo[3.3.0]oct-2-yl)-4-methylthiobutanoic acid were investigated. Only (+)-(S)-2-(3,7-dioxo-2,4,6,8-tetraazabicyclo[3.3.0]oct-2-yl)-4-methylthiobutanoic acid was found to have neuroprotective properties. A distereoselective synthesis of enantiomers and racemate was performed by condensations of (S), (R) and (R,S)-N-carbamoylmethionines with 4,5-dihydroxyimidazolidin-2-one (DHI), respectively. By the X-ray method, the major racemate was proved to crystallize from water as a conglomerate. No antioxidant activity was revealed.

  6. Synthesis and characteristics of a novel 3-D organic amine oxalate: (enH{sub 2}){sub 1.5}[Bi{sub 3}(C{sub 2}O{sub 4}){sub 6}(CO{sub 2}CONHCH{sub 2}CH{sub 2}NH{sub 3})].6.5H{sub 2}O

    SciTech Connect

    Yu Xiaohong; Zhang Hanhui . E-mail: zhanghh1840@hotmail.com; Cao Yanning; Chen Yiping; Wang Zhen

    2006-01-15

    A novel 3-D compound of (enH{sub 2}){sub 1.5}[Bi{sub 3}(C{sub 2}O{sub 4}){sub 6}(CO{sub 2}CONHCH{sub 2}CH{sub 2}NH{sub 3})].6.5H{sub 2}O has been hydrothermally synthesized and characterized by IR, ultraviolet-visible diffuse reflection integral spectrum (UV-Vis DRIS), fluorescence spectra, TGA and single crystal X-ray diffraction. It crystallizes in the monoclinic system, space group C2/c with a=31.110(8)A, b=11.544(3)A, c=22.583(6)A, {beta}=112.419(3){sup o}, V=7497(3)A{sup 3}, Z=8, R{sub 1}=0.0463 and wR{sub 2}=0.1393 for unique 7686 reflections I>2{sigma}(I). In the title compound, the Bi atoms have eight-fold and nine-fold coordination with respect to the oxygen atoms, with the Bi atoms in distorted dodecahedron and monocapped square antiprism, respectively. The 3-D framework of the title compound contains channels and is composed of linkages between Bi atoms and oxalate units, forming honeycomb-like layers with two kinds of 6+6 membered aperture, and pillared by oxalate ligands and monamide groups. The channels have N-ethylamine oxalate monamide group {sup -}CO{sub 2}CONHCH{sub 2}CH{sub 2}NH{sub 3}{sup +}, which is formed by the in situ reaction of en and oxalate acid. At room temperature, the complex exhibits intense blue luminescence with an emission peak at 445nm.

  7. Face-capping μ3-BO in B6(BO)7-: boron oxide analogue of B6H7- with rhombic 4c-2e bonds.

    PubMed

    Guo, Jin-Chang; Lu, Hai-Gang; Zhai, Hua-Jin; Li, Si-Dian

    2013-11-14

    Using the first-principle approaches, we predict a B6(BO)7(-) cluster with a face-capping μ(3)-BO, which is the boron oxide analogue of closo-B6H7(-) with a face-capping μ(3)-H. Detailed topological analysis of electron density clearly reveals the existence of three rhombic 4c-2e bonds around the B/H apex in both C3v B6(BO)7(-) and C3v B6H7(-), which possesses similar electron densities at their bond and ring critical points. The adaptive natural density partitioning (AdNDP) analysis provides a direct and visual picture of the B-B-B-B/H 4c-2e bonds for the first time. Adiabatic and vertical electron detachment energies of the concerned monoanions are calculated to facilitate their future photoelectron spectroscopy measurements and characterizations. The presence of the B6(BO)7(-) and B6H7(-) clusters extends the BO/H isolobal analogy to the whole μ(n)-BO/H series (n = 1, 2, and 3) and enriches the chemistry of boronyl. PMID:24147988

  8. Structural analysis of three methyl N-phosphorylated 5,6-dihydroxy-2-azabicyclo[2.2.1]heptane-3-carboxylates

    NASA Astrophysics Data System (ADS)

    Sousa, Carlos A. D.; Vale, M. Luísa C.; Rodríguez-Borges, José E.; Garcia-Mera, Xerardo

    2012-01-01

    Both exo and endo isomers of (±)-methyl N-diphenylphosphoryl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate and (±)-methyl N-diphenylphosphoryloxy-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate were dihydroxylated with OsO 4. The unexpected formation of (±)-methyl 5,6-dihydroxy -N-diphenylphosphoryl-2-azabicyclo[2.2.1]heptane-3- endo-carboxylate from (±)-methyl N-diphenylphosphoryloxy-2-azabicyclo[2.2.1]hept-5-ene-3- endo-carboxylate is discussed based on NMR analyses and experimental observations. The two N-diphenylphosphoryl dihydroxybicycles are analyzed in terms of their crystalline structure by X-ray crystallography.

  9. 6H-Indolo[2,3-b]quinoxalines: DNA and protein interacting scaffold for pharmacological activities.

    PubMed

    Moorthy, N S Hari Narayana; Manivannan, E; Karthikeyan, C; Trivedi, Piyush

    2013-08-01

    6H-Indolo[2,3-b]quinoxaline, a planar fused heterocyclic compound exhibits a wide variety of pharmacological activities. The mechanism of pharmacological action exerted by these compounds is predominantly DNA intercalation. The thermal stability of the intercalated complex (DNA and 6H-indolo[2,3-b]quinoxaline derivatives) is an important parameter for the elucidation of anticancer, antiviral and other activities. This thermal stability of the 6H-indolo[2,3- b]quinoxaline-DNA complex depends on the type of substituents and side chains attached to the 6H-indolo[2,3- b]quinoxaline nucleus and also the orientation of the side chain towards the GC rich minor groove of the DNA. Highly active 6H-indolo[2,3-b]quinoxaline derivatives such as NCA0424, B-220 and 9-OH-B-220 have shown good binding affinity to DNA as evident from high thermal stability of compound-DNA complex. Interestingly, these compounds possessed poor inhibitory activity on topoisomerase II enzyme but have significant MDR modulating activity. This review establishes '6H-indolo[2,3-b]quinoxaline' as a valuable template for design and development of novel molecules with different biological activities.

  10. Synthesis, Electrochemistry, and Reactivity of the Actinide Trisulfides [K(18-crown-6)][An(η(3)-S3)(NR2)3] (An = U, Th; R = SiMe3).

    PubMed

    Smiles, Danil E; Wu, Guang; Hayton, Trevor W

    2016-09-19

    The reaction of [Th(I)(NR2)3] (R = SiMe3) with [K(18-crown-6)]2[S4] results in the formation of [K(18-crown-6)][Th(η(3)-S3)(NR2)3] (2). Oxidation of 2, or its uranium analogue, [K(18-crown-6)][U(η(3)-S3)(NR2)3] (1), with AgOTf, in an attempt to generate an [S3](•-) complex, results in the formation of [K(18-crown-6)][An(OTf)2(NR2)3] (3, An = U; 4, An = Th) as the only isolable products. These results suggest that the putative [S3](•-) ligand is only weakly coordinating and can be easily displaced by nucleophiles. PMID:27598404

  11. Synthesis, Electrochemistry, and Reactivity of the Actinide Trisulfides [K(18-crown-6)][An(η(3)-S3)(NR2)3] (An = U, Th; R = SiMe3).

    PubMed

    Smiles, Danil E; Wu, Guang; Hayton, Trevor W

    2016-09-19

    The reaction of [Th(I)(NR2)3] (R = SiMe3) with [K(18-crown-6)]2[S4] results in the formation of [K(18-crown-6)][Th(η(3)-S3)(NR2)3] (2). Oxidation of 2, or its uranium analogue, [K(18-crown-6)][U(η(3)-S3)(NR2)3] (1), with AgOTf, in an attempt to generate an [S3](•-) complex, results in the formation of [K(18-crown-6)][An(OTf)2(NR2)3] (3, An = U; 4, An = Th) as the only isolable products. These results suggest that the putative [S3](•-) ligand is only weakly coordinating and can be easily displaced by nucleophiles.

  12. 40 CFR 721.1705 - Benzoic acid, 3-amino-, diazotized, coupled with 6-amino-4-hydroxy-2-naphthalenesulfonic acid...

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 40 Protection of Environment 32 2013-07-01 2013-07-01 false Benzoic acid, 3-amino-, diazotized, coupled with 6-amino-4-hydroxy-2-naphthalenesulfonic acid, diazotized, (3-aminophenyl)phosphonic acid and... Significant New Uses for Specific Chemical Substances § 721.1705 Benzoic acid, 3-amino-, diazotized,...

  13. 40 CFR 721.1705 - Benzoic acid, 3-amino-, diazotized, coupled with 6-amino-4-hydroxy-2-naphthalenesulfonic acid...

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 40 Protection of Environment 30 2010-07-01 2010-07-01 false Benzoic acid, 3-amino-, diazotized, coupled with 6-amino-4-hydroxy-2-naphthalenesulfonic acid, diazotized, (3-aminophenyl)phosphonic acid and... Significant New Uses for Specific Chemical Substances § 721.1705 Benzoic acid, 3-amino-, diazotized,...

  14. 40 CFR 721.1705 - Benzoic acid, 3-amino-, diazotized, coupled with 6-amino-4-hydroxy-2-naphthalenesulfonic acid...

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... 40 Protection of Environment 32 2012-07-01 2012-07-01 false Benzoic acid, 3-amino-, diazotized, coupled with 6-amino-4-hydroxy-2-naphthalenesulfonic acid, diazotized, (3-aminophenyl)phosphonic acid and... Significant New Uses for Specific Chemical Substances § 721.1705 Benzoic acid, 3-amino-, diazotized,...

  15. 40 CFR 721.1705 - Benzoic acid, 3-amino-, diazotized, coupled with 6-amino-4-hydroxy-2-naphthalenesulfonic acid...

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 40 Protection of Environment 31 2014-07-01 2014-07-01 false Benzoic acid, 3-amino-, diazotized, coupled with 6-amino-4-hydroxy-2-naphthalenesulfonic acid, diazotized, (3-aminophenyl)phosphonic acid and... Significant New Uses for Specific Chemical Substances § 721.1705 Benzoic acid, 3-amino-, diazotized,...

  16. 40 CFR 721.1705 - Benzoic acid, 3-amino-, diazotized, coupled with 6-amino-4-hydroxy-2-naphthalenesulfonic acid...

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... 40 Protection of Environment 31 2011-07-01 2011-07-01 false Benzoic acid, 3-amino-, diazotized, coupled with 6-amino-4-hydroxy-2-naphthalenesulfonic acid, diazotized, (3-aminophenyl)phosphonic acid and... Significant New Uses for Specific Chemical Substances § 721.1705 Benzoic acid, 3-amino-, diazotized,...

  17. Solvation-induced σ-complex structure formation in the gas phase: a revisit to the infrared spectroscopy of [C6H6-(CH3OH)2]+.

    PubMed

    Mizuse, Kenta; Suzuki, Yuta; Mikami, Naohiko; Fujii, Asuka

    2011-10-20

    Structures of the [C(6)H(6)-(CH(3)OH)(2)](+) cluster cation are investigated with infrared (IR) spectroscopy. While the noncovalent type structure has been confirmed for the n = 1 cluster of [C(6)H(6)-(CH(3)OH)(n)](+), only contradictory interpretations have been given for the spectra of n = 2, in which significant changes have been observed with the Ar tagging. In the present study, we revisit IR spectroscopy of the n = 2 cluster from the viewpoint of the σ-complex structure, which includes a covalent bond formation between the benzene and methanol moieties. The observed spectral range is extended to the lower-frequency region, and the spectrum is measured with and without Ar and N(2) tagging. A strongly hydrogen-bonded OH stretch band, which is characteristic to the σ-complex structure, is newly found with the tagging. The remarkable spectral changes with the tagging are interpreted by the competition between the σ-complex and noncovalent complex structures in the [C(6)H(6)-(CH(3)OH)(2)](+) system. This result shows that the microsolvation only with one methanol molecule can induce the σ-complex structure formation.

  18. Metabolism of risperidone to 9-hydroxyrisperidone by human cytochromes P450 2D6 and 3A4.

    PubMed

    Fang, J; Bourin, M; Baker, G B

    1999-02-01

    Risperidone is a relatively new antipsychotic drug that has been reported to improve both the positive and the negative symptoms of schizophrenia and produces relatively few extrapyramidal side effects at low doses. Formation of 9-hydroxyrisperidone, an active metabolite, is the most important metabolic pathway of risperidone in human. In the present study, in vitro metabolism of risperidone (100 microM) was investigated using the recombinant human cytochrome P450 (CYP) enzymes CYP1A1, CYP1A2, CYP2C8, CYP2C9-arg144, CYP2C9-cys144, CYP2C19, CYP2D6, CYP3A4 and CYP3A5 supplemented with an NADPH-generating system. 9-Hydroxyrisperidone was determined by a new HPLC method with an Hypersil CN column and a UV detector. Of these enzymes, CYPs 2D6, 3A4 and 3A5 were found to be the ones capable of metabolising risperidone to 9-hydroxyrisperidone, with activities of 7.5, 0.4 and 0.2 pmol pmol(-1) CYP min(-1), respectively. A correlation study using a panel of human liver microsomes showed that the formation of 9-hydroxyrisperidone is highly correlated with CYP2D6 and 3A activities. Thus, both CYP2D6 and 3A4 are involved in the 9-hydroxylation of risperidone at the concentration of risperidone used in this study. This observation is confirmed by the findings that both quinidine (inhibitor of CYP2D6) and ketoconazole (inhibitor of CYP3A4) can inhibit the formation of 9-hydroxyrisperidone. Furthermore, inducers of CYP can significantly increase the formation of 9-hydroxyrisperidone in rat. The formation of 9-hydroxyrisperidone is highly correlated with testosterone 6beta-hydroxylase activities, suggesting that inducible CYP3A contributes significantly to the metabolism of risperidone in rat.

  19. Significance of the direct relaxation process in the low-energy spin dynamics of a one-dimensional ferrimagnet NiCu(C 7H 6N 2O 6)(H 2O) 3·2H 2O

    NASA Astrophysics Data System (ADS)

    Yamamoto, S.

    2000-11-01

    In response to recent nuclear magnetic resonance measurements on a ferrimagnetic chain compound NiCu(C 7H 6N 2O 6)(H 2O) 3·2H 2O [Solid State Commun. 113 (2000) 433], we calculate the nuclear spin-lattice relaxation rate 1/ T1 in terms of a modified spin-wave theory. Emphasizing that the dominant relaxation mechanism arises from the direct (single-magnon) process rather than the Raman (two-magnon) one, we explain the observed temperature and applied-field dependences of 1/ T1. Ferrimagnetic relaxation phenomena are generally discussed and novel ferrimagnets with extremely slow dynamics are predicted.

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

    PubMed

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

    2014-07-15

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

  1. The Crystal Structures of 2,5-Piperazinediones Having Epipolysulfide Bridges Between C3 and C6: The Structures of N,N′-Dimethyl-3,6-Epitetrathio-2,5-Piperazinedione

    PubMed Central

    Davis, Betty R.; Bernal, Ivan

    1973-01-01

    The crystal and molecular structure of N,N′-dimethyl-3,6-epitetrathio-2,5-piperazinedione (C6H8O2N2S4) has been determined from three-dimensional x-ray diffraction data collected by counter techniques. The substance crystallizes in the orthorhombic space group Fdd2, with a = 15.352(5), b = 20.432(7), and c = 6.635(2) Å; V = 2081.2(8) Å3, D(meas) = 1.72(2) g/cm3, and z = 8 molecules per unit cell. The molecule lies on a crystallographic 2-fold axis, the piperazinedione ring is in the boat conformation, and the deviation from planarity is 18°. The bonds of the tetrasulfide chain alternate in length so that the S-S distances are 2.0244(9), 2.076(1), and 2.0244(9) Å. The structural data were refined by least-squares methods to an R(F) of 2.5% by use of the 1089 independent reflections (2θ ≤ 71°; MoKα) for which F02 ≥ 3σ (F02). Since this molecule is chemically identical with the active center of the recently isolated natural product sporidesmin G, our structural study constitutes a description of the epitetrathio-2,5-piperazinedione fragment of that molecule. PMID:16592049

  2. Palmitic acid (16:0) competes with omega-6 linoleic and omega-3 ɑ-linolenic acids for FADS2 mediated Δ6-desaturation.

    PubMed

    Park, Hui Gyu; Kothapalli, Kumar S D; Park, Woo Jung; DeAllie, Christian; Liu, Lei; Liang, Allison; Lawrence, Peter; Brenna, J Thomas

    2016-02-01

    Sapienic acid, 16:1n-10 is the most abundant unsaturated fatty acid on human skin where its synthesis is mediated by FADS2 in the sebaceous glands. The FADS2 product introduces a double bond at the Δ6, Δ4 and Δ8 positions by acting on at least ten substrates, including 16:0, 18:2n-6, and 18:3n-3. Our aim was to characterize the competition for accessing FADS2 mediated Δ6 desaturation between 16:0 and the most abundant polyunsaturated fatty acids (PUFA) in the human diet, 18:2n-6 and 18:3n-3, to evaluate whether competition may be relevant in other tissues and thus linked to metabolic abnormalities associated with FADS2 or fatty acid levels. MCF7 cells stably transformed with FADS2 biosynthesize 16:1n-10 from exogenous 16:0 in preference to 16:1n-7, the immediate product of SCD highly expressed in cancer cell lines, and 16:1n-9 via partial β-oxidation of 18:1n-9. Increasing availability of 18:2n-6 or 18:3n-3 resulted in decreased bioconversion of 16:0 to 16:1n-10, simultaneously increasing the levels of highly unsaturated products. FADS2 cells accumulate the desaturation-elongation products 20:3n-6 and 20:4n-3 in preference to the immediate desaturation products 18:3n-6 and 18:4n-3 implying prompt/coupled elongation of the nascent desaturation products. MCF7 cells incorporate newly synthesized 16:1n-10 into phospholipids. These data suggest that excess 16:0 due to, for instance, de novo lipogenesis from high carbohydrate or alcohol consumption, inhibits synthesis of highly unsaturated fatty acids, and may in part explain why supplemental preformed EPA and DHA in some studies improves insulin resistance and other factors related to diabetes and metabolic syndrome aggravated by excess calorie consumption.

  3. Electron paramagnetic resonance spectroscopy of Cr3+ in hexagonal Cs2NaGaF6 crystals

    NASA Astrophysics Data System (ADS)

    Vrielinck, H.; Khaidukov, N. M.; Callens, F.; Matthys, P.

    Powder samples of hydrothermally grown Cr3+ -doped Cs-2 NaGaF6 crystals have been investigated with electron paramagnetic resonance spectroscopy at X - (9.5 GHz) and Q -band (34 GHz). Analysis of the spectra clearly demonstrates that there are two distinct Cr3+ centres in the Cs2NaGaF6 crystal, having nearly identical g factors, but differing largely from the viewpoint of their zero field splitting. By using the Cr-53 hyperfine spectra observed with electron nuclear double resonance spectroscopy, it is deduced that these centres have opposite signs for the zero field splitting. The spectroscopic properties of the Cr3+ centres in the isostructural Cs2NaGaF6 and Cs2NaAlF6 crystals are compared and discussed.

  4. Symmetry reduction due to gallium substitution in the garnet Li6.43(2)Ga0.52(3)La2.67(4)Zr2O12

    PubMed Central

    Robben, Lars; Merzlyakova, Elena; Heitjans, Paul; Gesing, Thorsten M.

    2016-01-01

    Single-crystal structure refinements on lithium lanthanum zirconate (LLZO; Li7La3Zr2O12) substituted with gallium were successfully carried out in the cubic symmetry space group I 3d. Gallium was found on two lithium sites as well as on the lanthanum position. Due to the structural distortion of the resulting Li6.43(2)Ga0.52(3)La2.67(4)Zr2O12 (Ga–LLZO) single crystals, a reduction of the LLZO cubic garnet symmetry from Ia d to I 3d was necessary, which could hardly be analysed from X-ray powder diffraction data. PMID:27006788

  5. New observation and combined analysis of the Cs{sub 2} 0{sub g}{sup −}, 0{sub u}{sup +}, and 1{sub g} states at the asymptotes 6S{sub 1/2} + 6P{sub 1/2} and 6S{sub 1/2} + 6P{sub 3/2}

    SciTech Connect

    Ma, Jie; Liu, Wenliang; Wu, Jizhou; Jia, Suotang; Yang, Jinxin; Dai, Xingcan; Sun, Weiguo; Ivanov, Valery S.; Skublov, Alexei S.; Sovkov, Vladimir B.

    2014-12-28

    We report on new observations of the photoassociation spectroscopy of ultracold cesium molecules using a highly sensitive detection technique and a combined analysis with all observed electronic states. The technique is achieved by directly modulating the frequency of the trapping lasers of a magneto-optical trap. New observations of the Cs{sub 2}0{sub g}{sup −}, 0{sub u}{sup +}, and 1{sub g} states at the asymptotes 6S{sub 1/2} + 6P{sub 1/2} and 6S{sub 1/2} + 6P{sub 3/2} are reported. The spectral range is extended to the red detuning of 112 cm{sup −1} below the 6S{sub 1/2} + 6P{sub 3/2} dissociation limit. Dozens of vibrational levels of the ultracold Cs{sub 2}0{sub g}{sup −}, 0{sub u}{sup +}, and 1{sub g} states are observed for the first time. The available experimental binding energies of these states are analyzed simultaneously in a framework of the generalized LeRoy–Bernstein theory and the almost degenerate perturbation theory by Marinescu and Dalgarno [Phys. Rev. A: At., Mol., Opt. Phys. 52, 311 (1995)]. The unique atomic-related parameter c{sub 3} governing the dispersion forces of all the molecular states is estimated as (10.29 ± 0.05) a.u.

  6. Preparation and physicochemical characterization of a solid dispersion of (3, 5, 6-trimethylpyrazin-2-yl) methyl 3-methoxy-4-[(3, 5, 6-trimethylpyrazin-2-yl) methoxy] benzoate (VA-T) and polyvinylpyrrolidone.

    PubMed

    Cao, Sa-Li; Hou, Peng; Li, Bin; Fu, Jing; Yin, Xing-Bin; Dang, Xiao-Fang; Yang, Chun-Jing; Zhang, Jin; Zhang, Hui; Lei, Hai-Min; Ni, Jian

    2015-11-01

    Ischemic brain injury is a major disease which threatens human health and safety. (3, 5, 6-trimethylpyrazin-2-yl) methyl 3-methoxy-4-[(3, 5, 6-trimethylpyrazin-2-yl) methoxy] benzoate (VA-T), a newly discovered lead compound, is effective for the treatment of ischemic brain injury and its sequelae. But the poor solubility of VA-T leads to poor dissolution and limited clinical application. In order to improve the dissolution of VA-T, the pharmaceutical technology of solid dispersions was used in the present study. VA-T/polyvinylpyrrolidone (PVP) solid dispersion was prepared by the solvent method. The dissolution studies were carried out and solid state characterization was evaluated by differential scanning calorimetry (DSC), infrared spectroscopy (IR), x-ray diffraction (XRD) and scanning electron microscopy (SEM). The dissolution rate of VA-T was significantly improved by solid dispersion compared to that of the pure drug and physical mixture. The results of DSC and XRD indicated that the VA-T solid dispersion was amorphous. The IR spectra showed the possible interaction between VA-T and PVP was the formulation of hydrogen bonding. The SEM analysis demonstrated that there was no VA-T crystal observed in the solid dispersions. The ideal drug-to-PVP ratio was 1:5. In conclusion, the solid dispersion technique can be successfully used for the improvement of the dissolution profile of VA-T.

  7. Synthesis and Pharmacological Characterization of C4-(Thiotriazolyl)-substituted-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylates. Identification of (1R,2S,4R,5R,6R)-2-Amino-4-(1H-1,2,4-triazol-3-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic Acid (LY2812223), a Highly Potent, Functionally Selective mGlu2 Receptor Agonist.

    PubMed

    Monn, James A; Prieto, Lourdes; Taboada, Lorena; Hao, Junliang; Reinhard, Matthew R; Henry, Steven S; Beadle, Christopher D; Walton, Lesley; Man, Teresa; Rudyk, Helene; Clark, Barry; Tupper, David; Baker, S Richard; Lamas, Carlos; Montero, Carlos; Marcos, Alicia; Blanco, Jaime; Bures, Mark; Clawson, David K; Atwell, Shane; Lu, Frances; Wang, Jing; Russell, Marijane; Heinz, Beverly A; Wang, Xushan; Carter, Joan H; Getman, Brian G; Catlow, John T; Swanson, Steven; Johnson, Bryan G; Shaw, David B; McKinzie, David L

    2015-09-24

    Identification of orthosteric mGlu(2/3) receptor agonists capable of discriminating between individual mGlu2 and mGlu3 subtypes has been highly challenging owing to the glutamate-site sequence homology between these proteins. Herein we detail the preparation and characterization of a series of molecules related to (1S,2S,5R,6S)-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylate 1 (LY354740) bearing C4-thiotriazole substituents. On the basis of second messenger responses in cells expressing other recombinant human mGlu2/3 subtypes, a number of high potency and efficacy mGlu2 receptor agonists exhibiting low potency mGlu3 partial agonist/antagonist activity were identified. From this, (1R,2S,4R,5R,6R)-2-amino-4-(1H-1,2,4-triazol-3-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid 14a (LY2812223) was further characterized. Cocrystallization of 14a with the amino terminal domains of hmGlu2 and hmGlu3 combined with site-directed mutation studies has clarified the underlying molecular basis of this unique pharmacology. Evaluation of 14a in a rat model responsive to mGlu2 receptor activation coupled with a measure of central drug disposition provides evidence that this molecule engages and activates central mGlu2 receptors in vivo. PMID:26313429

  8. Heat of Mixing and Solution of 1,1,2-Trichloroethane C2H3Cl3 + C6H10O Cyclohexanone (HMSD1111, LB3665_H)

    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 'heat of Mixing and Solution of 1,1,2-Trichloroethane C2H3Cl3 + C6H10O Cyclohexanone (HMSD1111, LB3665_H)' providing data from direct low-pressure calorimetric measurement of molar excess enthalpy at variable mole fraction and constant temperature.

  9. Semisynthesis of 6-chloropurine-2'-deoxyriboside 5'-dimethoxytrityl 3'-(2-cyanoethyl-N,N-diisopropylamino)phosphoramidite and its use in the synthesis of fluorescently labeled oligonucleotides.

    PubMed

    Uddin, Md Jashim; Schulte, Michael I; Maddukuri, Leena; Harp, Joel; Marnett, Lawrence J

    2010-11-01

    An efficient enzymatic synthesis of 6-chloropurine-2'-deoxyriboside from the reaction of 6-chloropurine with 2'-deoxycytidine catalyzed by nucleoside-2'-deoxyribosyltransferase (E.C. 2.4.2.6) followed by chemical conversion into the 5'-dimethoxytrityl 3'-(2-cyanoethyl-N,N-diisopropylamino) phosphoramidite derivative is described. The phosphoramidite derivative was incorporated site-specifically into an oligonucleotide and used for the introduction of a tethered tetramethylrhodamine-cadaverine conjugate. The availability of an efficient route to 6-chloropurine-2'-deoxyriboside 5'-dimethoxytrityl 3'-(2-cyanoethyl-N,N-diisopropylamino)phosphoramidite enables the facile synthesis of oligonucleotides containing a range of functional groups tethered to deoxyadenosine residues.

  10. A candidate for a single-chain magnet: [Mn3(OAc)6(py)2(H2O)2]n (OAc is acetate and py is pyridine).

    PubMed

    Caballero-Jiménez, Judith; Reyes Ortega, Yasmi; Bernès, Sylvain; Escudero, Roberto

    2014-08-01

    The title complex, catena-poly[di-μ3-acetato-κ(6)O:O:O'-tetra-μ2-acetato-κ(4)O:O;κ(4)O:O'-diaquabis(pyridine-κN)trimanganese(II)], [Mn3(CH3COO)6(C6H5N)2(H2O)2]n, is a true one-dimensional coordination polymer, in which the Mn(II) centres form a zigzag chain along [010]. The asymmetric unit contains two metal centres, one of which (Mn1) lies on an inversion centre, while the other (Mn2) is placed close to an inversion centre on a general position. Since all the acetates behave as bridging ligands, although with different μ2- and μ3-coordination modes, a one-dimensional polymeric structure is formed, based on trinuclear repeat units (Mn1...Mn2...Mn2'), in which the Mn2 and Mn2' sites are related by an inversion centre. Within this monomeric block, the metal-metal separations are Mn1...Mn2 = 3.36180 (18) Å and Mn2...Mn2' = 4.4804 (3) Å. Cation Mn1, located on an inversion centre, displays an [MnO6] coordination sphere, while Mn2, on a general position, has a slightly stronger [MnO5N] ligand field, as the sixth coordination site is occupied by a pyridine molecule. Both centres approximate an octahedral ligand field. The chains are parallel in the crystal structure and interact via hydrogen bonds involving coordinated water molecules. However, the shortest metal-metal separation between two chains [5.3752 (3) Å] is large compared with the intrachain interactions. These structural features are compatible with a single-chain magnet behaviour, as confirmed by preliminary magnetic studies.

  11. Gold(I)-catalyzed cycloisomerization of alkynyl hydroxyallyl tosylamides to 4-oxa-6-azatricyclo[3.3.0.0(2,8)]octanes.

    PubMed

    Park, Yujung; Kim, Sun Young; Park, Ji Hoon; Cho, Jieun; Kang, Youn Kyung; Chung, Young Keun

    2011-05-14

    Reaction of alkyne allyl alcohols tethered with N-(p-tolylsulfonamide) in the presence of a cationic gold(I) catalyst gave new cycloisomerization products, 4-oxa-6-azatricyclo[3.3.0.0(2,8)]octanes. PMID:21448474

  12. Genotoxicity of 2,6- and 3,5-Dimethylaniline in Cultured Mammalian Cells: The Role of Reactive Oxygen Species

    PubMed Central

    Chao, Ming-Wei; Kim, Min Young; Wogan, Gerald N.

    2012-01-01

    Several alkylanilines with structures more complex than toluidines have been associated epidemiologically with human cancer. Their mechanism of action remains largely undetermined, and there is no reported evidence that it replicates that of multicyclic aromatic amines even though the principal metabolic pathways of P450-mediated hydroxylation and phase II conjugation are very similar. As a means to elucidate their mechanisms of action, lethality and mutagenicity in the adenine phosphoribosyltransferase (aprt +/−) gene induced in several Chinese hamster ovary cell types by 2,6- and 3,5-dimethylaniline (2,6-DMA, 3,5-DMA) and their N- and ring-hydroxyl derivatives (N-OH-2,6-DMA, N-OH-3,5-DMA, 2,6-DMAP, 3,5-DMAP) were assessed. Dose-response relationships were determined in the parental AA8 cell line, its repair-deficient UV5 subclone and other repair-deficient 5P3NAT2 or -proficient 5P3NAT2R9 subclones engineered to express mouse cytochrome P4501A2 (CYP1A2) and human N-acetyltransferase (NAT2), and also in AS52 cells harboring the bacterial guanine-hypoxanthine phosphoribosyltransferase (gpt) gene. Mutations in the gpt gene of AS52 cells were characterized and found to be dominated by G:C to A:T and A:T to G:C transitions. Separately, treatment of AS52 cells with N-OH-2,6-DMA, N-OH-3,5-DMA, 2,6-DMAP, 3,5-DMAP, and 3,5-DMAP led to intracellular production of reactive oxygen species (ROS) for at least 24h after removal of the mutagens in every case. Using the comet assay, DNA strand breaks were observed in a dose-dependent manner in AS52 cells when treated with each of the four N-OH-2,6-DMA, N-OH-3,5-DMA, 2,6-DMAP, and 3,5-DMAP derivatives. Comparative evaluation of the results indicates that the principal mechanism of mutagenic action is likely to be through redox cycling of intracellularly bound aminophenol/quinone imine structures to generate ROS rather than through formation of covalent DNA adducts. PMID:22831970

  13. 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.

  14. 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.

  15. Selected Bibliography of Polish Educational Materials. Volume 6, Numbers 2, 3, 4, 1967.

    ERIC Educational Resources Information Center

    Dabrovski, Kazimierz, Ed.; Golanska, Bronislava, Ed.

    These three volumes contain a 600-item (200 apiece) bibliography with English abstracts of Polish books and articles on education published between December 1, 1966 and July 31, 1967. Number 2 covers December 1, 1966-February 28, 1967; number 3, March 1-May 15, 1967; number 4, May 16-July 31, 1967. Major attention in all three is directed toward…

  16. Conformational comparison of 1,2-dimethyl-6-oxo-1,6-dihydro-3,4'-bipyridine-5-carbonitrile free base and its hydrobromide monohydrate salt.

    PubMed

    Cody, V; Suwínska, K; Wojtczak, A

    1991-01-15

    C13H11N3O (I), Mr = 225.25, monoclinic, P21/c, a = 11.713 (4), b = 7.891 (3), c = 12.154 (4) A, beta = 92.27 (4) degrees, V = 1123 (1) A3, Z = 4, Dx = 1.333 Mg m-3, lambda (Mo K alpha) = 0.71073 A, mu = 0.082 mm-1, F(000) = 472, T = 293 K, R = 0.063 for 2579 reflections. 5-cyano-1,2-dimethyl-6-oxo-1,6-dihydro-3,4'-bipyridinium bromide monohydrate, C13H12N3O+.Br-.H2O (II), Mr = 324.18, orthorhombic, Pbca, a = 7.2893 (8), b = 18.955 (3), c = 19.814 (3) A, V = 2738 (1) A3, Z = 8, Dx = 1.573 Mg m-3, lambda (Mo K alpha) = 0.71073 A, mu = 2.972 mm-1, F(000) = 1312, T = 293 K, R = 0.086 for 2292 reflections. The twist angle around the bipyridine C(1)-C(1)' bond is 66.6 (2) and 44.1 (8) degrees for the free base (I) and its salt (II), respectively. The larger C(3)'-N(4)'-C(5)' pyridine ring angle [121.8 (5) degrees] in the salt structure compared with the corresponding value for the free base [116.1 (1) degrees] suggests that N(4)' is a protonation site. The water molecule in the salt structure (II) is disordered with occupancy refined to 0.6 and 0.4.

  17. Spectroscopic studies and structure of 3-methoxy-2 -[(2,4,4,6,6-pentachloro-1,3,5,2{lambda}{sup 5},4{lambda}{sup 5},6{lambda}{sup 5}-triazatriphosphin-2-yl)oxy] benzaldehyde

    SciTech Connect

    Oezay, H.; Yildiz, M.; Uenver, H.; Durlu, T. N.

    2013-01-15

    The compound called 3-methoxy-2- [(2,4,4,6,6-pentachloro-1,3,5,2{lambda}{sup 5},4{lambda}{sup 5},6{lambda}{sup 5}-triazatriphosphin-2-yl)oxy] benzaldehyde has been synthesized from the reaction of 2-hydroxy-3-methoxybenzaldehyde with hexachlorocyclotriphosphazene. It has been characterized by elemental analysis, MS, IR, {sup 1}H NMR, {sup 13}C NMR, {sup 31}P NMR and UV-visible spectroscopic techniques. The structure of the title compound has been determind by X-ray analysis. Crystals are orthorhombic, space group P2{sub 1}2{sub 1}2{sub 1}, Z = 4, a = 7.705(1), b = 12.624(1), c = 17.825(2) A, R{sub 1} = 0.0390 and wR{sub 2} = 0.1074 [I > 2{sigma}(I)], respectively.

  18. Discovery of thieno[3,2-d]pyrimidine-6-carboxamides as potent inhibitors of SIRT1, SIRT2, and SIRT3.

    PubMed

    Disch, Jeremy S; Evindar, Ghotas; Chiu, Cynthia H; Blum, Charles A; Dai, Han; Jin, Lei; Schuman, Eli; Lind, Kenneth E; Belyanskaya, Svetlana L; Deng, Jianghe; Coppo, Frank; Aquilani, Leah; Graybill, Todd L; Cuozzo, John W; Lavu, Siva; Mao, Cheney; Vlasuk, George P; Perni, Robert B

    2013-05-01

    The sirtuins SIRT1, SIRT2, and SIRT3 are NAD(+) dependent deacetylases that are considered potential targets for metabolic, inflammatory, oncologic, and neurodegenerative disorders. Encoded library technology (ELT) was used to affinity screen a 1.2 million heterocycle enriched library of DNA encoded small molecules, which identified pan-inhibitors of SIRT1/2/3 with nanomolar potency (e.g., 11c: IC50 = 3.6, 2.7, and 4.0 nM for SIRT1, SIRT2, and SIRT3, respectively). Subsequent SAR studies to improve physiochemical properties identified the potent drug like analogues 28 and 31. Crystallographic studies of 11c, 28, and 31 bound in the SIRT3 active site revealed that the common carboxamide binds in the nicotinamide C-pocket and the aliphatic portions of the inhibitors extend through the substrate channel, explaining the observable SAR. These pan SIRT1/2/3 inhibitors, representing a novel chemotype, are significantly more potent than currently available inhibitors, which makes them valuable tools for sirtuin research. PMID:23570514

  19. Spectroscopic, analytical and DFT calculation studies of two novel Al3+ complexes derived from 2,4,6-tri-(2-pyridyl)-1,3,5-triazine (TPTZ).

    PubMed

    Azahari, Shaker J; Abdel Rhman, Mohamed H; Mostafa, Mohsen M

    2014-11-11

    In this study TPTZ is used exclusively as an analytical reagent for the determination of micro amounts of Al3+ ions with high accuracy and lower detection limit, which reach 2.7 ppm. The developed blue color of Al3+-TPTZ complex was used selectivity to determine the concentration and the geometry of the Al3+ complex using continuous variation and molar ratio methods. Also, the novel Al3+ complexes derived from the reaction of TPTZ were synthesized. The solid complexes were characterized by elemental analyses, spectral (IR, UV-vis., 1H NMR, mass) and magnetic measurements. The isolated complexes have the general formulae, [Al(TPTZ)Cl3]·H2O·1½EtOH (1:1; M:L) and [Al2(TPTZ)Cl6(EtOH)2] (2:1; M:L). IR spectra indicate that TPTZ behaves in a bidentate manner in case of 1:1 and 2:1 (M:L). Elemental analyses and mass spectra of the complexes suggest the existence of an octahedral structure around the Al3+ ions. DFT calculations were used to determine the geometry of complexes. PMID:24858358

  20. Crystal structure of 3-de-oxy-3-nitro-methyl-1,2;5,6-di-O-iso-propyl-idene-α-d-allo-furan-ose.

    PubMed

    Lugiņina, Jevgeņija; Rjabovs, Vitālijs; Stepanovs, Dmitrijs

    2016-03-01

    The title compound, C13H21NO7 {systematic name: (3aR,5S,6R,6aR)-5-[(R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-(nitro-meth-yl)tetra-hydro-furo[2,3-d][1,3]dioxole}, consists of a substituted 2,2-di-methyl-tetra-hydro-furo[2,3-d][1,3]dioxolane skeleton. The furan-ose ring A adopts a (o)T 4 conformation. The fused dioxolane ring B and the substituent dioxolane ring C also have twisted conformations. There are no strong hydrogen bonds in the crystal structure: only weak C-H⋯O contacts are present, which link the mol-ecules to form a three-dimensional structure. PMID:27006795

  1. Probing the formation and evolution of comets via nuclear spin temperatures of C_2H_6, CH_3OH, CH_4, NH_3, and H_2O

    NASA Astrophysics Data System (ADS)

    Villanueva, G.; Mumma, M.; Bonev, B.; DiSanti, M.; Paganini, L.; Magee-Sauer, K.; Gibb, E.

    2014-07-01

    Comets are true remnants of our primordial Solar System, and provide unique clues to its formation and evolution, including the delivery of organics and water to our planet. A key indicator stored in the molecular structure of the nuclear ices is the spin temperature (T_{spin}), derived from spin-isomeric ratios (R_{spin}, e.g., ortho/para). At the time when cometary ices formed, the prevailing temperature defined the relative abundance of the different spin-isomeric species, and herewith R_{spin} and T_{spin} are normally treated as ''remnant thermometers'' probing the formation environments of cometary molecules. Radiative and collisional transitions between the ortho and para states are strongly forbidden and herewith this indicator is preserved over time. Most of our knowledge of this indicator comes from the measurements of the ortho-para ratios in water and NH_2 (a proxy for ammonia), suggesting a common T_{spin} near 30 K. This information is based on a restricted sample of comets, and the measurements are particularly sensitive to the molecular modeling technique and adopted spectral database. Here, we present new methodologies for extracting spin temperatures from ethane (C_2H_6), methane (CH_4), and methanol (CH_3OH), and advanced new models for ortho/para water (H_2O) and ammonia (NH_3). Our H_2O analysis is based on the most complete fluorescence radiative-transfer model to date, which incorporates 1,200 million transitions including those originating from high-energy levels that are activated in comets via a non-resonant cascade. In a similar fashion, we developed non-resonant fluorescence models for NH_3 and HCN, and quantum-band models for the ν_7 band of C_2H_6 and ν_3 band of CH_3OH. All models respect spin-symmetry non-conversion radiative rules, and make use of a realistic solar spectrum for the computation of fluorescence pumps. We applied these new methods to derive spin-isomeric ratios for H_2O, CH_4, C_2H_6, CH_3OH, and NH_3 from three high

  2. Volumetric Properties of the Mixture Propenenitrile C3H3N + C3H6O2 Methyl ethanoate (VMSD1511, LB4267_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 Propenenitrile C3H3N + C3H6O2 Methyl ethanoate (VMSD1511, LB4267_V)' providing data from direct measurement of low-pressure thermodynamic speed of sound at variable mole fraction and constant temperature, in the single-phase region(s).

  3. Volumetric Properties of the Mixture Propenenitrile C3H3N + C3H6O2 Methyl ethanoate (VMSD1412, LB4273_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 Propenenitrile C3H3N + C3H6O2 Methyl ethanoate (VMSD1412, LB4273_V)' providing data by calculation of isentropic compressibility from low-pressure density and thermodynamic speed of sound data at variable mole fraction and constant temperature, in the single-phase region(s).

  4. Volumetric Properties of the Mixture Propenenitrile C3H3N + C3H6O2 Methyl ethanoate (VMSD1111, LB4251_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 Propenenitrile C3H3N + C3H6O2 Methyl ethanoate (VMSD1111, LB4251_V)' providing data from direct low-pressure measurement of mass density at variable mole fraction and constant temperature, in the single-phase region(s).

  5. Volumetric Properties of the Mixture Propenenitrile C3H3N + C3H6O2 Methyl ethanoate (VMSD1212, LB4261_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 Propenenitrile C3H3N + C3H6O2 Methyl ethanoate (VMSD1212, LB4261_V)' providing data by calculation of molar excess volume from low-pressure density measurements at variable mole fraction and constant temperature.

  6. Synthesis and antifungal activity of 7-methyl-7-hydroxy-2,3-benzo[c]octa-1,6-olide.

    PubMed

    Zhao, Jin; Dong, Hong-Bo; Yang, Ming-Yan; Du, Juan; Jiang, Jia-Zheng; Wang, Ming-An

    2014-01-01

    The racemic 7-methyl-7-hydroxy-2,3-benzo[c]octa-1,6-olide, the analog of natural product (6R)-3,7-dimethyl-7-hydroxy-2-octen-1,6-olide, was totally synthesized using easily available (E)-2-(2-carboxyvinyl)benzoic acid as a raw material in nine-step reactions including three key steps of Wittig reaction, epoxidation, and cyclization, with an overall yield of 10.3%. The bioassay results showed that ( ± )-2 exhibited stronger antifungal activity than the natural product ( ± )-1 and (R)-1 against Alternaria solani with an EC₅₀ value of 27.36 μg/ml. PMID:24456253

  7. Tricyclo­[6.2.1.02,7]undeca-4,9-diene-3,6-dione

    PubMed Central

    Wang, Chongchen

    2008-01-01

    The title compound, C11H10O2, crystallizes with two independent mol­ecules in the asymmetric unit. In one mol­ecule, the dihedral angle between the mean planes of the C—C=C—C group of the diene unit and essentially planar cyclo­hexene ring is 51.07 (9)°, while in the other mol­ecule it is 54.49 (12)°. In the crystal structure, weak inter­molecular C—H⋯O inter­actions link the mol­ecules into columns along the b axis. PMID:21201200

  8. Broadband sensitized white light emission of g-C3N4/Y2MoO6:Eu3+ composite phosphor under near ultraviolet excitation

    NASA Astrophysics Data System (ADS)

    Han, Bing; Xue, Yongfei; Li, Pengju; Zhang, Jingtao; Zhang, Jie; Shi, Hengzhen

    2015-12-01

    The g-C3N4/Y2MoO6:Eu3+ composite phosphors were synthesized and characterized by X-ray diffraction, Fourier transform-infrared spectroscopy, ultraviolet visible diffuse reflection spectra, photoluminescence spectra and luminescence decay curves. Under the excitation of 360 nm near ultraviolet light, these composite phosphors show tunable emission from blue to red region, in which white light emission can be obtained in term of appropriate quality proportion of Y2MoO6:Eu3+ relative to g-C3N4/Y2MoO6:Eu3+. In addition, the emission color can be also dependent on the excitation wavelength in g-C3N4/Y2MoO6:Eu3+ composite phosphor.

  9. Structure, phase transitions, and isotope effects in [(CH3)4N]2PuCl6

    SciTech Connect

    Wilson, Richard E.

    2015-11-02

    The single crystal X-ray diffraction structure of [(CH3)4N]2PuCl6 is presented for the first time, resolving long standing confusion and speculation regarding the structure of this compound in the literature. A temperature dependent study of this compound shows that the structure of [(CH3)4N]2PuCl6 undergoes no fewer than two phase transitions between 100 and 360 K. The phase of [(CH3)4N]2PuCl6 at room temperature is Fd-3c a = 26.012(3) Å. At 360 K, the structure is in space group Fm-3m with a = 13.088(1) Å. The plutonium octahedra and tetramethylammonium cations undergo a rotative displacement and the degree of rotation varies with temperature, giving rise to the phase transition from Fm-3m to Fd-3c as the crystal is cooled. Synthesis and structural studies of the deuterated salt [(CD3)4N]2PuCl6 suggest that there is an isotopic effect associated with this phase transition as revealed by a changing transition temperature in the deuterated versus protonated compound indicating that the donor-acceptor interactions between the tetramethylammonium cations and the hexachloroplutonate anions are driving the phase transformation.

  10. Synthesis and Optical Characterization of Red-Emitting BaTa2O6:Eu(3+) Phosphors.

    PubMed

    İlhan, Mustafa; Ekmekçi, Mete Kaan; Mergen, Ayhan; Yaman, Cemalettin

    2016-09-01

    Undoped and Eu(3+) doped BaTa2O6 phosphors were synthesized via solid state reaction method and characterized by using XRD, SEM-EDS and photoluminescence (PL) analyses. The XRD results revealed that the crystal structure of BaTa2O6 allowed up to 10 mol% levels of Eu(3+) ions due to the TTB characteristic network of adjacent octahedrals. SEM-EDS analyses confirmed the formation of BaTa2O6 structure and EuTaO4 secondary phase. BaTa2O6:Eu(3+) phosphors exhibited orange and red emissions at 592.2 nm and 615.7 nm in the visible region respectively. The Commission Internationale d'Eclairage (CIE) chromaticity coordinates of the BaTa2O6:Eu(3+) phosphors that excited at λ ex = 400 nm ranged from orangish-red to pinkish-red depending on increasing Eu(3+) concentration. PMID:27325113

  11. Aloe vera juice: IC₅₀ and dual mechanistic inhibition of CYP3A4 and CYP2D6.

    PubMed

    Djuv, Ane; Nilsen, Odd Georg

    2012-03-01

    The aim of this study was to evaluate the inhibitory potency (IC₅₀ values) of ethanol extracts of two commercially available aloe vera juice (AVJ) products, on CYP3A4 and CYP2D6 activities in vitro and to determine if such inhibitions could be mechanism-based. Recombinant human CYP3A4 and CYP2D6 enzymes were used and the activities were expressed by the metabolism of testosterone and dextromethorphan with ketoconazole and quinidine as positive inhibitor controls, respectively. The formed metabolites were quantified by validated HPLC techniques. Time- and NADPH- dependent inhibition assays were performed to evaluate a possible mechanism-based inhibition. One of the AVJ extracts showed about twice the inhibitory potency towards both CYP enzymes over the other with IC₅₀ values of 8.35 ± 0.72 and 12.5 ± 2.1 mg/mL for CYP3A4 and CYP2D6, respectively. The AVJ was found to exert both CYP mediated and non-CYP mediated inhibition of both CYP3A4 and CYP2D6. This dual mechanistic inhibition, however, seems to be governed by different mechanisms for CYP3A4 and CYP2D6. Estimated IC₅₀ inhibition values indicate no major interference of AVJ with drug metabolism in man, but the dual mechanistic inhibition of both enzymes might be of clinical significance.

  12. Inhibitory Effects of (2'R)-2',3'-dihydro-2'-(1-hydroxy-1-methylethyl)-2,6'-bibenzofuran-6,4'-diol on Mushroom Tyrosinase and Melanogenesis in B16-F10 Melanoma Cells.

    PubMed

    Zhu, Jing-Jie; Yan, Gui-Rui; Xu, Zhi-Jian; Hu, Xiao; Wang, Gai-Hong; Wang, Ting; Zhu, Wei-Liang; Hou, Ai-Jun; Wang, He-Yao

    2015-07-01

    (2'R)-2',3'-Dihydro-2'-(1-hydroxy-1-methylethyl)-2,6'-bibenzofuran-6,4'-diol (DHMB) is a natural compound extracted from Morus notabilis. It was found that DHMB acts as a competitive inhibitor against mushroom tyrosinase with a Ki value of 14.77 μM. Docking results further indicated that it could form strong interactions with one copper ion with a distance of 2.7 Å, suggesting the mechanism of inhibition might be due to chelating copper ions in the active site. Furthermore, melanin production in B16-F10 murine melanoma cells was significantly inhibited by DHMB in a concentration-dependent manner without cytotoxicity. The results of western blotting also showed that DHMB decreased 3-isobuty-1-methxlzanthine-induced mature tyrosinase expression. Taken together, these findings indicated that DHMB may be a new promising pigmentation-altering agent for agriculture, cosmetic, and therapeutic applications.

  13. Study on luminescent properties of Eu3+ doped Gd2WO6, Gd2W2O9 and Gd2(WO4)3 nanophosphors prepared by co-precipitation.

    PubMed

    Meng, Qingyu; Hua, Ruinian; Chen, Baojiu; Tian, Yue; Lu, Shuchen; Sun, Linan

    2011-01-01

    Eu3+ doped Gd2WO6, Gd2W2O9 and Gd2(WO4)3 nanophosphors with different concentrations have been prepared by co-precipitation. XRD (X-ray diffraction) and SEM (scanning electron microscopy) were used to investigate the structure and morphology. The emission spectra, excitation spectra and fluorescence decay curves were measured, and partial J-O parameters and quantum efficiencies of Eu3+ 5D0 energy level were calculated. Furthermore, concentration quenching curves of Eu3+ in different hosts were drawn. The photoluminescent properties of Eu3+ doped Gd2WO6, Gd2W2O9 and Gd2(WO4)3 nanophosphors have been studied. The results indicate that Eu3+ 5D0-7F2 red luminescence can be effectively excited by 395 nm and 465 nm in Gd2WO6 and Gd2W2O9 hosts, similar to the familiar Gd2(WO4)3:Eu. Especially Gd2W2O9:Eu has strong red emission and high quenching concentration, so it has potential applications for trichromatic white LED as red fluorescent materials. PMID:21446424

  14. 3-[Chloro-(phen-yl)meth-yl]-6-methyl-1,2-benzoxazole.

    PubMed

    Kayalvizhi, M; Vasuki, G; Ramamurthi, K; Veerareddy, A; Laxminarasimha, G

    2011-11-01

    The title compound, C(15)H(12)ClNO, is a functionalized 1,2-benzoxazole with a chloro-(phen-yl)methyl substituent. The mol-ecule is V-shaped, the dihedral angle between the mean plane of the 1,2-benzoxazole system [maximum deviation = 0.023 (3) Å for the N atom] and the phenyl ring being 70.33 (14)°. There are no hydrogen-bonding inter-actions in the crystal structure, which is stabilized by van der Waals inter-actions only.

  15. (R)-3,4,5-Tride-oxy-5,6-didehydro-1,2-O-(2,2,2-trichloro-ethyl-idene)-α-d-gluco-furan-ose-6,3-carbolactone: a new derivative of α-chloralose.

    PubMed

    Aburto-Luna, Violeta; Meza-León, Rosa-Luisa; Bernès, Sylvain

    2008-01-01

    THE TITLE COMPOUND [SYSTEMATIC NAME: (R)-2-trichloro-methyl-3a,3b,7a,8a-tetra-hydro-5H-pyrano[2',3':4,5]furano[2,3-d][1,3]dioxol-5-one], C(9)H(7)Cl(3)O(5), a triyclic system that contains a central α-d-furan-ose ring cis-fused with a dioxolane ring as well as a δ-lactone ring, exhibits a twisted conformation. The CCl(3) group has an axial orientation. The furan-ose ring approximates an envelope conformation due to the α,β-unsaturated lactone functionality. The asymmetric unit contains two independent mol-ecules with almost identical geometries. PMID:21201764

  16. Development of thieno[3',2':5,6]thiopyrano[4,3-c]pyrazole-3-carboxamide derivatives as the estrogen receptor ligands: synthesis, characterization and biological activity.

    PubMed

    Wang, Xin; Sun, Rui; Huang, Yushu; Yan, Yisi; Gao, Miaomiao; Wang, Dan-Ni; Koirala, Diwa; Li, Da-Wei; Hu, Chun

    2014-01-01

    Estrogen receptors (ERs) are members of a superfamily of ligand-modulated nuclear receptors, which have been associated with an increased risk of cardiovascular diseases and breast cancer. Based on molecular docking studies, 1,4-dihydrothieno[3',2':5,6]thiopyrano[4,3-c]pyrazole-3-carboxamide derivatives as estrogen receptor inhibitors with a new scaffold , have been synthesized and tested for the antitumor activity on the ER expressing (ER dependent) human MCF-7 breast cancer cell line. According to the biological activity evaluation, compound 6a demonstrated the most potent antiproliferative activity (relative inhibitory rate: 100%). Several of these compounds exhibited moderate antitumor activity and worthy of further modification to obtain more potent anticancer candidate drugs.

  17. Solid-phase spectrophotometric determination of trace amounts of vanadium using 2,3-dichloro-6(3-carboxy-2- hydroxynaphthylazo)quinoxaline

    NASA Astrophysics Data System (ADS)

    Amin, Alaa S.

    2003-03-01

    Solid-phase spectrophotometry (SPS) has been applied to analysis for trace amounts of vanadium in several environmental water (potable and polluted), biological samples (human blood and urine), and soil samples. Vanadium was sorbed in a styrene-divinylbenzene-type anion-exchanger Dowex 1-X8 as a vanadium—2,3-dichloro-6(3-carboxy -2-hydroxynaphthylazo)quinoxaline. Resin phase absorbances at 606 and 800 nm were measured directly which allowed the determination of vanadium in the range 0.03-2.2 ng ml -1 with a relative standard deviation (R.S.D.) of 1.4%. The comparison of the SPS method and the gallic acid persulphate method shows that the linearity, analytical sensitivity, and precision were better for the SPS method, and that the latter method has lower detection and quantification limits compared with the gallic acid persulphate method.

  18. The action of glycosylases on dopachrome (2-carboxy-2,3-dihydroindole-5,6-quinone) tautomerase.

    PubMed Central

    Aroca, P; Martinez-Liarte, J H; Solano, F; García-Borrón, J C; Lozano, J A

    1992-01-01

    It is shown that dopachrome (2-carboxy-2,3-dihydroindole-5,6-quinone) tautomerase (DCT) is a glycoprotein containing N-linked oligosaccharides. The enzymic activity can be stimulated by partial deglycosylation with a number of glycosylases such as neuraminidase, beta-mannosidase and beta-galactosidase. However, the stability of the enzyme after the hydrolytic treatment becomes lower. Thus total deglycosylation with peptide N-glycosidase F directly provokes an inactivation of DCT. The native enzyme also shows a strong affinity for concanavalin A-Sepharose. This affinity decreases after treatment with neuraminidase and/or beta-mannosidase. The DCT associated with coated vesicles seems to be mostly glycosylated, since the action of glycosylases on the enzyme obtained from these vesicles produced a similar stimulation to that with the melanosomal enzyme. Treatment of cultured melanocytes with tunicamycin elicited a decrease in the amount of active DCT inside the cells. All data suggest that the structure of the carbohydrate moiety of DCT should be very similar to, if not identical with, the structure proposed for tyrosinase by Ohkura, Yamashita, Mishima & Kobata (1984) Arch. Biochem. Biophys. 235, 63-77. Images Fig. 1. PMID:1599391

  19. The renaissance of 2,4,6-tris(2-pyrimidyl)-1,3,5-triazine (TPymT) coordination chemistry.

    PubMed

    Safin, Damir A; Frost, Jamie M; Murugesu, Muralee

    2015-12-21

    In this perspective we report on recently accumulated data on the synthesis and coordination chemistry of 2,4,6-tris(2-pyrimidyl)-1,3,5-triazine (TPymT). Although a highly attractive ligand, owing to the presence of three fused terpyridine-like coordination pockets, the coordination chemistry of TPymT has something of a chequered past. This can principally be attributed to the hydrolysis of the ligand, which readily occurs under mild conditions. Thus, after first being synthesised in 1959 it had only been used a handful of times to synthesise coordination compounds until we began reinvestigating its chemistry in early 2013. Despite the significant challenges associated with its use, our work over the past two years has demonstrated that coordination chemistry with TPymT is indeed possible. Herein, we describe an overview of this body of work as it stands, and discuss its potential impact in a variety of areas including porous materials, catalysis and crystal engineering.

  20. Background considerations for the 2H(7Be,3H)6Be experimental data II: Three-body continuum

    NASA Astrophysics Data System (ADS)

    Chae, K. Y.; Guimarães, V.

    2015-11-01

    The present article reports second background considerations for the experimentally obtained 2H(7Be,3H)6Be differential cross sections. The one-neutron transfer reaction was measured in inverse kinematics by using radioactive 7Be ( t 1/2 = 53.2 days) beams at the Holifield Radioactive Ion Beam Facility of the Oak Ridge National Laboratory in 2004 in order to search for the resonances in the unbound 6Be nucleus. Resonances in this nucleus would affect the 3He(3He,2 p)4He reaction rate of the proton-proton chain occurring in stars such as our sun. The result shows, however, that the direct transfer to 6Be resonances is not particularly strong compared to other reaction channels that can produce tritons in the exit channels. The goals of the present work is to better understand the cross section data from transfer reaction measurements by adopting background considerations using the three-body continuum.

  1. Structural and Luminescence Properties of Sm(3+) Doped TTB -Type BaTa2O6 Ceramic Phosphors.

    PubMed

    Ekmekçi, Mete Kaan; İlhan, Mustafa; Başak, Ali Sadi; Deniz, Sabahattin

    2015-11-01

    Pure and 0.5 to 10 mole% Sm(3+) doped TTB (tetragonal tungsten bronze)-type BaTa2O6 ceramic phosphor was produced by the solid state reaction method which performed at 1425 °C for 20 h. XRD and SEM analysis indicated single TTB phase for undoped and 0.5 to 10 mole% Sm(3+) doped BaTa2O6 structures. SEM also showed that the BaTa2O6 grain size decreased with the increasing content of Sm(3+). Optical analysis indicated significant emissions in the visible spectral region as green (λ = 562.7 nm) and orange-reddish (λ = 597.1 nm). The emission intensity increased with the increasing doping concentration up to 2.5 mole%, and then decreased due to the concentration quenching effect.

  2. Ultrahigh capacitive performance from both Co(OH)2/graphene electrode and K3Fe(CN)6 electrolyte

    PubMed Central

    Zhao, Cuimei; Zheng, Weitao; Wang, Xin; Zhang, Hengbin; Cui, Xiaoqiang; Wang, Haoxiang

    2013-01-01

    Pseudocapacitance is commonly associated to the reversible redox reactions from electrode materials, but the enhancement in pseudocapacitance that only relies on electrode materials is limited. Here, we explore the possibility of enhancing pseudocapacitance through both Co(OH)2/graphene nanosheets (GNS) electrode and K3Fe(CN)6 electrolyte. With a good conductivity and favoring electron transfer, GNS are hybridized with Co(OH)2 to improve the pseudocapacitance of Co(OH)2, including enhancing its rate capability and electrochemical stability. Adding K3Fe(CN)6 into KOH electrolyte further enhances the pseudocapacitance via both directly contributing pseudocapacitance to Co(OH)2/GNS and promoting the electron gain and loss of Co ions. This novel Co(OH)2/GNS-K3Fe(CN)6/KOH electrode system shows an ultrahigh specific capacitance of 7514 Fg−1 at 16 Ag−1 in mixed 1 M KOH and 0.08 M K3Fe(CN)6, more than 100% coulombic efficiency, and long-term cycling stability (the capacitance retention is 75% after 20000 continuous charge-discharge cycles in mixed 1 M KOH and 0.04 M K3Fe(CN)6). PMID:24136136

  3. Stepwise Polychlorination of 8-Chloro-BODIPY and Regioselective Functionalization of 2,3,5,6,8-Pentachloro-BODIPY

    PubMed Central

    Zhao, Ning; Xuan, Sunting; Fronczek, Frank R.; Smith, Kevin M.; Vicente, M. Graça H.

    2016-01-01

    An effective, stepwise methodology for polychlorination of BODIPY using trichloroisocyanuric acid (TCCA) in acetic acid was developed. In this way, selectively substituted di-, tri-, tetra-, and pentachloro-BODIPYs 2–5 were prepared. The pentachloro-BODIPY is shown to undergo regioselective Pd(0)-catalyzed Stille and Suzuki coupling reactions, first at the 8-position followed by the 3,5- and then the 2,6-positions; nucleophilic substitution reactions occur first at the 8-followed by the 3,5-positions, while the 2,6 are unreactive. PMID:26186141

  4. New enolate-carbodiimide rearrangement in the concise synthesis of 6-amino-2,3-dihydro-4-pyridinones from homoallylamines.

    PubMed

    Kuznetsov, N Yu; Tikhov, R M; Godovikov, I A; Khrustalev, V N; Bubnov, Yu N

    2016-05-01

    Three-step synthesis of 6-amino-2,3-dihydro-4-pyridinones from homoallylamines involving NBS-mediated cyclization of N-(3-butenyl)ureas to 6-(bromomethyl)-2-iminourethanes, dehydrohalogenation and a novel rearrangement as a key step has been developed. The scope and limitations of the method, as well as the mechanism of the rearrangement, supported by kinetic studies and the isolation of N-(1-adamantyl)carbodiimide, are discussed. The final products, imino-analogues of well known piperidine-2,4-diones, are promising building blocks in the synthesis of bio-/pharmacological compounds. PMID:27080757

  5. The spectroscopic analysis of the v2 = 1, v5 = 1, and v3 = v6 = 1 infrared vibration system of H3SiI

    NASA Astrophysics Data System (ADS)

    Canè, Elisabetta; Villa, Mattia; Tamassia, Filippo; Fusina, Luciano; Bürger, Hans; Litz, Marion

    2016-06-01

    The ν2 (A1)/ν5 (E)/ν3 + ν6 (E) band system of H328SiI was investigated using Fourier transform infrared spectra recorded from 820 to 1100 cm- 1 at a resolution of 2.0 × 10- 3 cm- 1. In total, 11,903 transitions were assigned. Additional 1466 transitions reaching the v3 = v6 = 1 state were obtained from the ν3 + ν6 - ν6 and ν3 + ν6 - ν3 hot bands near 360 and 590 cm- 1, respectively. Moreover, 30 highly accurate CO2 laser sideband transitions of the rQ0 branch of ν5 (J.M. Frye, W. Schupita, and G. Magerl, J. Mol. Spectrosc. 128, 427 (1988)) were implemented in the data set with J max ″ = 140 and K max ″ = 21. To adequately reproduce the complex pattern of interacting levels the Hamiltonian employed included 14 off-diagonal terms. These comprise x,y Coriolis ro-vibration resonances, between ν2/ν5, ν23 + ν6 and ν5/ν3 + ν6, and the anharmonic Fermi resonance between ν5/ν3 + ν6. All these resonances strongly perturb the v2 = 1, v5 = 1, and v3 = v6 = 1 excited states whose rounded deperturbed vibrational term values are 904.5, 941.1, and 953.7 cm- 1, respectively. In addition, the Δl = Δk = ± 2 l-resonance was found to be active within the v3 = v6 = 1 state and between v5 = 1 and v3 = v6 = 1; the Δl = ± 2 , Δk = ∓ 1 l-resonance within the v5 = 1 state and between v5 = 1 and v3 = v6 = 1 was established, as well as the Δl = ± 1 , Δk = ∓ 2 α resonance between v2 = 1 and v5 = 1. A standard deviation of the fit, 0.48 × 10- 3 cm- 1, resulted which is ca. three times the estimated precision of experimental wavenumbers. Improved J-dependent ground state parameters of H3SiI were obtained by fitting 5420 combination differences, σ(fit) = 0.22 × 10- 3 cm- 1.

  6. Crystal structure, spectroscopic investigations and quantum chemical calculation studies of (3aR,6S,7aR)-7a-bromo-6-methyl-2-[(4-methylphenyl)sulfonyl]-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole: A combined experimental and theoretical studies

    NASA Astrophysics Data System (ADS)

    Alaşalvar, Can; Demircan, Aydın; Koşar, Başak; Pekacar, Ali İhsan; Büyükgüngör, Orhan

    2016-11-01

    The crystal structure and spectroscopic properties of (3aR,6S,7aR)-7a-bromo-6-methyl-2-[(4-methylphenyl)sulfonyl]-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole were determined by X-ray diffraction, IR and 13CNMR and 1H NMR spectroscopy techniques. We investigate molecular and crystal structure of the new sulfonamide, which was derived from an environmental friendly cyclization reaction in water. This work allow to the development of a stereo-selective tandem allylamine isomerization/Diels Alder cyclo-addition sequence led to rapid assembly of complex nitrogen containing heterocycles. The molecular geometry from X-ray determination, vibrational frequencies and NMR shifts values of the title compound in the ground state have been calculated by using CAM-B3LYP and B3LYP methods with 6-311++G(d,p) basis sets. The calculated results show that the optimized geometry can well regenerate the crystal structure and theoretical vibrational frequencies and chemical shift data are in good agreement with experimental data. Besides, it is examined nonlinear optic properties, molecular electrostatic potential map and HOMO-LUMO orbitals of the molecule.

  7. Bridging nitrate groups in [Mn(4)O(3)(NO(3))(O(2)CMe)(3)(R(2)dbm)(3)] (R = H, Et) and [Mn(4)O(2)(NO(3))(O(2)CEt)(6)(bpy)(2)](ClO(4)): acidolysis routes to tetranuclear manganese carboxylate complexes.

    PubMed

    Aromí, Guillem; Bhaduri, Sumit; Artús, Pau; Folting, Kirsten; Christou, George

    2002-02-25

    New synthesis procedures are described to tetranuclear manganese carboxylate complexes containing the [Mn(4)O(2)](8+) or [Mn(4)O(3)X](6+) (X(-) = MeCO(2)(-), F(-), Cl(-), Br(-), NO(3)(-)) core. These involve acidolysis reactions of [Mn(4)O(3)(O(2)CMe)(4)(dbm)(3)] (1; dbm is the anion of dibenzoylmethane) or [Mn(4)O(2)(O(2)CEt)(6)(dbm)(2)] (8) with HX (X(-) = F(-), Cl(-), Br(-), NO(3)(-)); high-yield routes to 1 and 8 are also described. The X(-) = NO(3)(-) complexes [Mn(4)O(3)(NO(3))(O(2)CR)(3)(R'(2)dbm)(3)] (R = Me, R' = H (6); R = Me, R' = Et (7); R = Et, R' = H (12)) represent the first synthesis of the [Mn(4)O(3)(NO(3))](6+) core, which contains an unusual eta(1):mu(3)-NO(3)(-) group. Treatment of known [Mn(4)O(2)(O(2)CEt)(7)(bpy)(2)](ClO(4)) with HNO(3) gives [Mn(4)O(2)(NO(3))(O(2)CEt)(6)(bpy)(2)](ClO(4)) (15) containing a eta(1):eta(1):mu-NO(3)(-) group bridging the two body Mn(III) ions of the [Mn(4)O(2)](8+) butterfly core. Complex 7 x 4CH(2)Cl(2) crystallizes in space group P2(1)2(1)2(1) with (at -168 degrees C) a = 21.110(3) A, b = 22.183(3) A, c = 15.958(2) A, Z = 4, and V = 7472.4(3) A(3). Complex 15 x (3)/(2)CH(2)Cl(2) crystallizes in space group P2(1)/c with (at -165 degrees C) a = 26.025(4) A, b = 13.488(2) A, c = 32.102(6) A, beta = 97.27(1) degrees, Z = 8, and V = 11178(5) A(3). Complex 7 contains a [Mn(4)(mu(3)-O)(3)(mu(3)-NO(3))](6+) core (3Mn(III), Mn(IV)) as seen for previous [Mn(4)O(3)X](6+) complexes. Complex 15 contains a butterfly [Mn(4)(mu(3)-O)(2)](8+) core. (1)H NMR spectra have been recorded for all complexes reported in this work and the various resonances assigned. All complexes retain their structural integrity on dissolution in chloroform and dichloromethane. Magnetic susceptibility (chi(M)) data were collected on 12 in the 5-300 K range in a 10.0 kG (1 T) field. Fitting of the data to the theoretical chi(M) vs T expression appropriate for a [Mn(4)O(3)X](6+) complex of C(3)(v)() symmetry gave J(34) = -23.9 cm(-)(1), J(33) = 4.9 cm

  8. Construction of monomers and chains assembled by 3d/4f metals and 4 Prime -(4-carboxyphenyl)-2,2 Prime :6 Prime ,2 Double-Prime -terpyridine

    SciTech Connect

    Yang, Juan; Hu, Rui-Xiang; Zhang, Man-Bo

    2012-12-15

    A series of transition metal and lanthanide complexes of 4 Prime -(4-carboxyphenyl)-2,2 Prime :6 Prime ,2 Double-Prime -terpyridine (HL, 1), namely [M(L){sub 2}]{center_dot}5H{sub 2}O (M=Ni, 2; Co, 3), [Zn(L){sub 2}]{sub n}{center_dot}0.5nH{sub 2}O (4) and [Ln(L){sub 3}]{sub n} (Ln=Nd, 5; Gd, 6; Er, 7) were hydrothermally synthesized and structurally characterized by single-crystal X-ray diffraction. Isomorphic compounds 2 and 3 are mononuclear molecules with two ligand chelating to the metal centers via tridentate terpyridyl, while compound 4 adopts 1D chain-like structure, in which five-coordinate zinc centers are surrounded by three ligands. Compounds 5-7 also display 1D chain-like structure, but the nine-coordinate lanthanide centers bonded by four ligands. Luminescent property indicates that compound 4 exhibits photoluminescence in the solid state at room temperature. - Graphical abstract: Six complexes of 4 Prime -(4-carboxyphenyl)-2,2 Prime :6 Prime ,2 Double-Prime -terpyridine were synthesized via assembly with transition metal and lanthanide ions, respectively. Among them, [Ni(L){sub 2}]{center_dot}5H{sub 2}O and [Co(L){sub 2}]{center_dot}5H{sub 2}O are monomers, while [Zn(L){sub 2}]{sub n}{center_dot}0.5nH{sub 2}O and [Ln(L){sub 3}]{sub n} display chain-like structures. Highlights: Black-Right-Pointing-Pointer Compounds of 4 Prime -(4-carboxyphenyl)-2,2 Prime :6 Prime ,2 Double-Prime -terpyridine were synthesized. Black-Right-Pointing-Pointer [Ni(L){sub 2}]{center_dot}5H{sub 2}O and [Co(L){sub 2}]{center_dot}5H{sub 2}O are monomers. Black-Right-Pointing-Pointer [Zn(L){sub 2}]{sub n}{center_dot}0.5nH{sub 2}O and [Ln(L){sub 3}]{sub n} display chain-like structures.

  9. Synthesis and structure of [(NH{sub 2}){sub 2}CSSC(NH{sub 2}){sub 2}]{sub 2}[OsBr{sub 6}]Br{sub 2} . 3H{sub 2}O

    SciTech Connect

    Rudnitskaya, O. V. Kultyshkina, E. K.; Stash, A. I.; Glukhova, A. A.; Venskovskii, N. U.

    2008-07-15

    The complex [(NH{sub 2}){sub 2}CSSC(NH{sub 2}){sub 2}]{sub 2}[OsBr{sub 6}]Br{sub 2} . 3H{sub 2}O is synthesized by the reaction of K{sub 2}OsBr{sub 6} with thiocarbamide in concentrated HBr and characterized using electronic absorption and IR absorption spectroscopy. Its crystal structure is determined by X-ray diffraction. The crystals are orthorhombic, a = 11.730(2) A, b = 14.052(3) A, c = 16.994(3) A, space group Cmcm, and Z = 4. The [OsBr{sub 6}]{sup 2-} anionic complex has an octahedral structure. The Os-Br distances fall in the range 2.483-2.490 A. The {alpha},{alpha}'-dithiobisformamidinium cation is a product of the oxidation of thiocarbamide. The S-S and C-S distances are 2.016 and 1.784 A, respectively. The H{sub 2}O molecules, Br{sup -}ions, and NH{sub 2} groups of the cation are linked by hydrogen bonds.

  10. Regioselective cage opening of La2 @D2 (10611)-C72 with 5,6-diphenyl-3-(2-pyridyl)-1,2,4-triazine.

    PubMed

    Yamada, Michio; Muto, Yasuhiro; Kurihara, Hiroki; Slanina, Zdenek; Suzuki, Mitsuaki; Maeda, Yutaka; Rubin, Yves; Olmstead, Marilyn M; Balch, Alan L; Nagase, Shigeru; Lu, Xing; Akasaka, Takeshi

    2015-02-01

    The thermal reaction of the endohedral metallofullerene La2 @D2 (10611)-C72 , which contains two pentalene units at opposite ends of the cage, with 5,6-diphenyl-3-(2-pyridyl)-1,2,4-triazine proceeded selectively to afford only two bisfulleroid isomers. The molecular structure of one isomer was determined using single-crystal X-ray crystallography. The results suggest that the [4+2] cycloaddition was initiated in a highly regioselective manner at the C-C bond connecting two pentagon rings of C72 . Subsequent intramolecular electrocyclization followed by cycloreversion resulted in the formation of an open-cage derivative having three seven-membered ring orifices on the cage and a significantly elongated cage geometry. The reduction potentials of the open-cage derivatives were similar to those of La2 @D2 -C72 whereas the oxidation potentials were shifted more negative than those of La2 @D2 -C72 . These results point out that further oxidation could occur easily in the derivatives. PMID:25536953

  11. Reaction between enaminones and acetylenic esters in the presence of triphenylphosphine: a convenient synthesis of alkyl 2(1-benzyl-2,4-dioxo-2,3,4,5,6,7-hexahydro-1H-indol-3-yl)acetates.

    PubMed

    Nasiri, Farough; Bayzidi, Massood; Zolali, Amin

    2012-08-01

    One-pot reaction between enaminocarbonyl compounds derived from six-membered 1,3-diketones and substituted benzylamines, and electron-deficient acetylenic esters in the presence of triphenylphosphine lead to alkyl 2-(1-benzyl-6,6-dimethyl-2,4-dioxo-2,3,4,5,6,7-hexahydro-1H-indol-3-yl)acetate derivatives in good yields.

  12. MEISENHEIMER COMPLEX BETWEEN 2,4,6-TRINITROTOLUENE AND 3-AMINOPROPYLTRIETHOXYSILANE AND ITS USE FOR A PAPER-BASED SENSOR

    PubMed Central

    Hughes, Shantelle; Dasary, Samuel S. R.; Begum, Salma; Williams, Nya; Yu, Hongtao

    2015-01-01

    2,4,6-Trinitrotoluene (TNT) forms a red-colored Meisenheimer complex with 3-aminopropyltrenthoxysilane (APTES) both in solution and on solid phase. The TNT-APTES complex is unique since it forms yellow-colored complexes with 2,4,6-trinitrophenol and 4-nitrophenol, and no complex with 2,4-dinitrotoluene. The absorption spectrum of TNT-APTES has two absorption bands at 530 and 650 nm, while APTES complexes with 2,4,6-trinitrophenol and 4-nitrophenol have absorption maxima at around 420 nm, and no absorption change for 2,4-dinitrotoluene. The TNT-APTES complex facilitates the exchange of the TNT-CH3 proton/deuteron with solvent molecules. The red color of TNT-APTES is immediately visible at 1 µM of TNT. PMID:26380171

  13. Synthesis and Optical Properties of Novel Red-Emitting PbNb2O6: Eu(3+) Phosphors.

    PubMed

    İlhan, Mustafa; Ekmekçi, Mete Kaan; Demir, Abdullah; Demirer, Halil

    2016-09-01

    Undoped and PbNb2O6:Eu(3+) (1.0 ≤ x ≤ 6.0 mol%) phosphors were synthesized at 1100 °C for 3.5 h by the conventional solid state reaction method. Synthesized PbNb2O6:Eu(3+) phosphors were characterized by X-ray diffraction (XRD), Scanning electron microscopy (SEM), Energy dispersive spectroscopy (EDS) and Photoluminescence (PL) analyses. The PL spectra showed series of excitation peaks between 350 and 430 nm due to the 4f-4f transitions of Eu(3+). For 395.0 nm excitation, emission spectra of Eu(3+) doped samples were observed at 591 nm (orange) and 614 nm (red) due to the (5)D0 → (7)F1 transitions and (5)D0 → (7)F2 transitions, respectively. PL analysis results also showed that the emission intensity increased by increasing Eu(3+) ion content. No concentration quenching effect was observed. The CIE chromaticity color coordinates (x,y) of the PbNb2O6:Eu(3+) phosphors were found to be in the red region of the chromaticity diagram. PMID:27324954

  14. Electronic, magnetic, and optical characteristics of half-semiconductor double perovskite oxide Sr2CrOsO6 governed by 3d (t2g3)-5d (t2g3) antiferromagnetic coupling

    NASA Astrophysics Data System (ADS)

    H.-E., M. Musa Saad

    2016-07-01

    In this study, motivated by observations of the remarkable magnetic insulating nature and high Curie temperature (TC=725 K) of double perovskite oxide Sr2CrOsO6, the electronic, magnetic, and optical characteristics of Sr2CrOsO6 were determined using the full potential linear muffin-tin orbital method according to density functional theory. The spin-orbit coupling contribution was included in the local spin density approximation (LSDA) and generalized gradient approximation (GGA). In addition, the Coulomb repulsion (U) and Hund's exchange (J) energies were considered in both methods (LSDA+U and GGA+U). Full structural optimization confirmed that the ground state of Sr2CrOsO6 is face-centered cubic (Fm-3m symmetry). Calculations predicted that Sr2CrOsO6 is ferrimagnetic half-semiconductive (HSC) due to the vertical hopping of t2g electrons via antiferromagnetic coupling [Cr3+ (t2g3↑)-O (2pπ)-Os5+ (t2g3↓)], which agreed with the experimental results. The HSC energy-gaps originate from the splitting of three partially occupied Os5+ (5d) bands into two fully filled bands and one empty spin-down band. The real ε1 (ω) and imaginary ε2 (ω) parts of the dielectric function ε (ω) and energy-loss spectrum L (ω) were calculated, analyzed, and compared with the electronic results.

  15. Compositional and Structural Versatility in an Unusual Family of anti-Perovskite Fluorides: [Cu(H2O)4]3[(MF6)(M'F6)].

    PubMed

    Felder, Justin B; Yeon, Jeongho; Smith, Mark D; Zur Loye, Hans-Conrad

    2016-07-18

    A series of six anti-perovskite fluorides of the type [Cu(H2O)4]3(M1-xM'xF6)2 (where M and M' = V, Cr, Mn, Fe as well as M = Fe and M' = V and Cr) was synthesized as high-quality single crystals via a mild hydrothermal route. These materials belong to a class of perovskite-based structures in which the anions and cations of the regular ABX3 perovskite structure have exchanged positions. Two complex anions, MF6(3-) and M'F6(3-), occupy the normal A and B cation positions, while three complex cations, [Cu(H2O)4](2+), occupy the normally anionic X positions. As in the ABX3 compositions, the A and B positions can be occupied by different complex anions, allowing for the preparation of a wide range of compositions. Magnetic property measurements were performed on all six phases, and complex magnetic behavior was observed at low temperatures in the Mn, Fe, and bimetallic Fe/V and Fe/Cr phases. PMID:27367900

  16. Kinetics of FO2 with NO, NO2, O3, CH4, and C2H6

    NASA Technical Reports Server (NTRS)

    Li, Z.; Friedl, R. R.; Sander, S. P.

    1995-01-01

    The presence of fluorine containing compounds (e.g. HF and COF2) in the Earth's atmosphere is thought to be due solely to the decomposition of man-made chemicals such as chlorofluorocarbons and hydrofluorocarbons. The effect on atmosphere ozone of reactive fluorine-containing intermediates produced during CFC and HFC decomposition has attracted significant interest recently.

  17. Predictors of urinary levels of 2,4-dichlorophenoxyacetic acid, 3,5,6-trichloro-2-pyridinol, 3-phenoxybenzoic acid, and pentachlorophenol in 121 adults in Ohio.

    PubMed

    Morgan, Marsha K

    2015-07-01

    Limited data exist on the driving factors that influence the non-occupational exposures of adults to pesticides using urinary biomonitoring. In this work, the objectives were to quantify the urinary levels of 2,4-dichlorophenoxyacetic acid (2,4-D), 3,5,6-trichloro-2-pyridinol (TCP), 3-phenoxybenzoic acid (3-PBA), and pentachlorophenol (PCP) in 121 adults over a 48-h monitoring period and to examine the associations between selected sociodemographic and lifestyle factors and urinary levels of each pesticide biomarker. Adults, ages 20-49 years old, were recruited from six counties in Ohio (OH) in 2001. The participants collected 4-6 spot urine samples and completed questionnaires and diaries at home over a 48-h monitoring period. Urine samples were analyzed for 2,4-D, TCP, 3-PBA, and PCP by gas chromatography/mass spectrometry. Multiple regression modeling was used to determine the impact of selected sociodemographic and lifestyle factors on the log-transformed (ln) levels of each pesticide biomarker in adults. The pesticide biomarkers were detected in ≥ 89% of the urine samples, except for 3-PBA (66%). Median urinary levels of 2,4-D, TCP, 3-PBA, and PCP were 0.7, 3.4, 0.3, and 0.5 ng/mL, respectively. Results showed that 48-h sweet/salty snack consumption, 48-h time spend outside at home, and ln(creatinine) levels were significant predictors (p < 0.05), and race was a marginally significant predictor (p = 0.093) of the adults' ln(urinary 2,4-D) concentrations. Strong predictors (p < 0.05) of the adults' ln(urinary TCP) concentrations were urbanicity, employment status, sampling season, and ln(creatinine) levels. For 3-PBA, sampling season, pet ownership and removal of shoes before entering the home were significant predictors (p < 0.05) of the adults' ln(urinary 3-PBA) levels. Finally for PCP, removal of shoes before entering the home and ln(creatinine) levels were significant predictors (p < 0.05), and pet ownership was a marginally significant predictor (p = 0

  18. Ferromagnetic coupling in the three-dimensional malonato-bridged gadoliniumIII complex [Gd2(mal)3(H2O)6] (H2mal = malonic acid).

    PubMed

    Hernández-Molina, María; Ruiz-Pérez, Catalina; López, Trinidad; Lloret, Francesc; Julve, Miguel

    2003-09-01

    The novel gadolinium(III) complex of formula [Gd(2)(mal)(3)(H(2)O)(6)] (1) (H(2)mal = 1,3-propanedioic acid) has been prepared and characterized by X-ray diffraction analysis. Crystal data for 1: monoclinic, space group I2/a, a = 11.1064(10) A, b = 12.2524(10) A, c =13.6098(2) A, beta = 92.925(10) degrees, U = 1849.5(3) A(3), Z = 4. Compound 1 is a three-dimensional network made up of malonate-bridged gadolinium(III) ions where the malonate exhibits two bridging modes, eta(5)-bidentate + unidentate and eta(3):eta(3) + bis(unidentate). The gadolinium atom is nine-coordinate with three water molecules and six malonate oxygen atoms from three malonate ligands forming a distorted monocapped square antiprism. The shortest metal-metal separations are 4.2763(3) A [through the oxo-carboxylate bridge] and 6.541(3) A [through the carboxylate in the anti-syn coordination mode]. The value of the angle at the oxo-carboxylate atom is 116.8(2) degrees. Variable-temperature magnetic susceptibility measurements reveal the occurrence of a significant ferromagnetic interaction through the oxo-carboxylate pathway (J = +0.048(1) cm(-1), H = -JS(Gd(1)) x S(Gd(1a))).

  19. Magnetocaloric effect in gadolinium-oxalate framework Gd{sub 2}(C{sub 2}O{sub 4}){sub 3}(H{sub 2}O){sub 6}⋅(0{sub ⋅}6H{sub 2}O)

    SciTech Connect

    Sibille, Romain Didelot, Emilie; Mazet, Thomas; Malaman, Bernard; François, Michel

    2014-12-01

    Magnetic refrigerants incorporating Gd{sup 3+} ions and light organic ligands offer a good balance between isolation of the magnetic centers and their density. We synthesized the framework material Gd{sub 2}(C{sub 2}O{sub 4}){sub 3}(H{sub 2}O){sub 6}⋅0.6H{sub 2}O by a hydrothermal route and characterized its structure. The honeycomb lattice of Gd{sup 3+} ions interlinked by oxalate ligands in the (a,c) plane ensures their decoupling in terms of magnetic exchange interactions. This is corroborated by magnetic measurements indicating negligible interactions between the Gd{sup 3+} ions in this material. The magnetocaloric effect was evaluated from isothermal magnetization measurements. The maximum entropy change −ΔS{sub M}{sup max} reaches 75.9 mJ cm{sup −3} K{sup −1} (around 2 K) for a moderate field change (2 T)

  20. Y1Ba2Cu3O(6+delta) growth on thin Y-enhanced SiO2 buffer layers on silicon

    NASA Technical Reports Server (NTRS)

    Robin, T.; Mesarwi, A.; Wu, N. J.; Fan, W. C.; Espoir, L.; Ignatiev, A.; Sega, R.

    1991-01-01

    SiO2 buffer layers as thin as 2 nm have been developed for use in the growth of Y1Ba2Cu3O(6+delta) thin films on silicon substrates. The SiO2 layers are formed through Y enhancement of silicon oxidation, and are highly stoichiometric. Y1Ba2Cu3O(6+delta) film growth on silicon with thin buffer layers has shown c orientation and Tc0 = 78 K.

  1. N,N-Diethyl-anilinium 5-(2,4-dinitro-phen-yl)-2,6-dioxo-1,2,3,6-tetra-hydro-pyrimidin-4-olate.

    PubMed

    Kalaivani, Doraisamyraja; Mangaiyarkarasi, Govindan

    2013-01-01

    The asymmetric unit of the title mol-ecular salt, C10H16N(+)·C10H5N4O7(-) (trivial name: N,N-diethyl-anilinium 2,4-dinitro-phenyl-barbiturate), comprises two anion-cation units. In the anions, the dinitro-phenyl ring and the mean plane of the barbiturate ring [planar to within 0.011 (2) and 0.023 (2) Å in the two anions] are inclined to one another by 41.47 (9) and 45.12 (9)°. In the crystal, the anions are linked via strong N-H⋯O hydrogen bonds, forming chains propagating along [10-1]. Within the chains, adjacent inversion-related anionic barbiturate entities are joined through R2(2)(8) ring motifs. The cations are linked to the chains via N-H⋯O hydrogen bonds. The chains are linked via a number of C-H⋯O inter-actions, forming a three-dimensional structure. PMID:23476417

  2. Influence of physicochemical properties and intestinal region on the absorption of 3-fluoro-2-pyrimidylmethyl 3-(2,2-difluoro-2-(2-pyridyl)ethylamino)-6-chloropyrazin-2-one-1-acetamide, a water insoluble thrombin inhibitor, in dogs.

    PubMed

    Euler, Danielle; Frech, Patricia; Karki, Shyam; Cowden, Cameron; Pearce, Gareth; Mehta, Pratik; Lindemann, Christopher; Byway, Paul; Wang, Michael; Gibson, Todd; Cheng, Yu; Kwei, Gloria; Rose, Jayna

    2004-05-01

    In this paper, we describe the physicochemical and biopharmaceutical properties of 3-fluoro-2-pyrimidylmethyl 3-(2,2-difluoro-2-(2-pyridyl)ethylamino)-6-chloropyrazin-2-one-1-acetamide, a direct thrombin inhibitor (1, Fig. 1). Three crystalline forms were characterized and studies were planned to investigate the absorption characteristics of the three selected crystalline forms. Due to the short half-life observed in preclinical species, regional absorption studies were also conducted to support potential controlled release formulation development. Results showed that the absorption of 1 was dependent on the surface area of the particles administered as suspensions and was independent of the crystal forms. From Caco-2 cell transport studies, it was determined that the permeability of 1 was high. Based on the low aqueous solubility it would be classified as a class 2 compound in the Biopharmaceutics Classification System. Regional absorption results suggested that the compound was absorbed along the gastrointestinal tract in Beagle dogs, however colonic absorption appeared to be reduced by slower dissolution.

  3. Vanadium complexes having [VO]2+, [VO]3+ and [VO2]+ cores with hydrazones of 2,6-diformyl-4-methylphenol: synthesis, characterization, reactivity, and catalytic potential.

    PubMed

    Maurya, Mannar R; Haldar, Chanchal; Kumar, Amit; Kuznetsov, Maxim L; Avecilla, Fernando; Costa Pessoa, João

    2013-09-01

    The Schiff bases H3dfmp(L)2 obtained by the condensation of 2,6-diformyl-4-methylphenol and hydrazones [L = isonicotinoylhydrazide (inh), nicotinoylhydrazide (nah) and benzoylhydrazide (bhz)] are prepared and characterized. By reaction of [V(IV)O(acac)2] and the H3dfmp(L)2 in methanol the V(IV)O-complexes [V(IV)O{Hdfmp(inh)2}(H2O)] (1), [V(IV)O{Hdfmp(nah)2}(H2O)] (2) and [V(IV)O{Hdfmp(bhz)2}(H2O)] (3) were obtained. Upon their aerial oxidation in methanol [V(V)O(OMe)(MeOH){Hdfmp(inh)2}] (4), [V(V)O(OMe)(MeOH){Hdfmp(nah)2}] (5) and [V(V)O(OMe)(MeOH){Hdfmp(bhz)2}] (6) were isolated. In the presence of KOH, oxidation of 1-3 results in the formation of [V(V)O2{H2dfmp(inh)2}]n·5H2O (7), K[V(V)O2{Hdfmp(nah)2}] (8) and K[V(V)O2{Hdfmp(bhz)2}] (9). All compounds are characterized in the solid state and in solution, namely by spectroscopic techniques (IR, UV-Vis, EPR, (1)H, (13)C and (51)V NMR), and DFT is also used to calculate the V(IV) hyperfine coupling constants of V(IV)-compounds and (51)V NMR chemical shifts of several V(V)-species and assign them to those formed in solution. Single crystal X-ray analysis of [V(V)O(OMe)(MeOH){Hdfmp(bhz)2}] (6) and [V(V)O2{H2dfmp(inh)2}]n·5H2O (7) confirm the coordination of the ligand in the dianionic (ONO(2-)) enolate tautomeric form, one of the hydrazide moieties remaining non-coordinated. In the case of 7 the free N(pyridine) atom of the inh moiety coordinates to the other vanadium center yielding a polynuclear complex in the solid state. It is also demonstrated that the V(V)O2-complexes are catalyst precursors in the oxidative bromination of styrene by H2O2, therefore acting as functional models of vanadium dependent haloperoxidases. Plausible intermediates involved in the catalytic process are established by UV-Vis, (51)V NMR and DFT studies. PMID:23680862

  4. 3-[(R)-3,3-Dichloro-2-hydroxy-prop-yl]-8-hydr-oxy-6-meth-oxy-1H-isochromen-1-one.

    PubMed

    Huang, Hua-Rong; Fang, Yan-Xiong; Du, Zhi-Yun; Zhang, Kun; Lin, Yong-Cheng

    2008-01-01

    The title compound, C(13)H(12)Cl(2)O(5), is an isocoumarin compound which has been isolated from the ethyl acetate extract of the fermentation broth of actinomycete Streptomyces sp. (V(4)) from the South China Sea. There are intra- and inter-molecular hydrogen bonds and halogen bonds [Cl⋯Cl = 3.434 (2) Å; C-Cl⋯Cl = 121.6°]. The intermolecular O-H⋯O hydrogen bonds link mol-ecules into chains along the b axis.

  5. Dichlorido(4′-ferrocenyl-2,2′:6′,2′′-terpyridine-κ3 N,N′,N′′)zinc acetonitrile monosolvate

    PubMed Central

    Tang, Si-Ping; Feng, Yong-Lan; Kuang, Dai-Zhi

    2011-01-01

    The title complex, [FeZn(C5H5)Cl2(C20H14N3)]·CH3CN, is composed of one ZnII atom, one 4′-ferrocenyl-2,2′:6′,2′′-terpyridine (fctpy) ligand, two Cl atoms and one acetonitrile solvent mol­ecule. The ZnII atom is five-coordinated in a trigonal–bipyramidal geometry by the tridentate chelating fctpy ligand and two Cl atoms. PMID:22090815

  6. Endosulfan induces CYP2B6 and CYP3A4 by activating the pregnane X receptor

    SciTech Connect

    Casabar, Richard C.T.; Das, Parikshit C.; DeKrey, Gregory K.; Gardiner, Catherine S.; Cao Yan; Rose, Randy L.; Wallace, Andrew D.

    2010-06-15

    Endosulfan is an organochlorine pesticide commonly used in agriculture. Endosulfan has affects on vertebrate xenobiotic metabolism pathways that may be mediated, in part, by its ability to activate the pregnane X receptor (PXR) and/or the constitutive androstane receptor (CAR) which can elevate expression of cytochrome P450 (CYP) enzymes. This study examined the dose-dependency and receptor specificity of CYP induction in vitro and in vivo. The HepG2 cell line was transiently transfected with CYP2B6- and CYP3A4-luciferase promoter reporter plasmids along with human PXR (hPXR) or hCAR expression vectors. In the presence of hPXR, endosulfan-alpha exposure caused significant induction of CYP2B6 (16-fold) and CYP3A4 (11-fold) promoter activities over control at 10 {mu}M. The metabolite endosulfan sulfate also induced CYP2B6 (12-fold) and CYP3A4 (6-fold) promoter activities over control at 10 {mu}M. In the presence of hCAR-3, endosulfan-alpha induced CYP2B6 (2-fold) promoter activity at 10 {mu}M, but not at lower concentrations. These data indicate that endosulfan-alpha significantly activates hPXR strongly and hCAR weakly. Using western blot analysis of human hepatocytes, the lowest concentrations at which CYP2B6 and CYP3A4 protein levels were found to be significantly elevated by endosulfan-alpha were 1.0 {mu}M and 10 {mu}M, respectively. In mPXR-null/hPXR-transgenic mice, endosulfan-alpha exposure (2.5 mg/kg/day) caused a significant reduction of tribromoethanol-induced sleep times by approximately 50%, whereas no significant change in sleep times was observed in PXR-null mice. These data support the role of endosulfan-alpha as a strong activator of PXR and inducer of CYP2B6 and CYP3A4, which may impact metabolism of CYP2B6 or CYP3A4 substrates.

  7. Synthesis, Structure, and Analgesic Properties of Halogen-Substituted 4-Hydroxy-2,2-dioxo-1H-2λ6,1-benzothiazine-3-carboxanilides

    PubMed Central

    Ukrainets, Igor V.; Petrushova, Lidiya A.; Shishkina, Svitlana V.; Sidorenko, Lyudmila V.; Sim, Galina; Kryvanych, Olga V.

    2016-01-01

    As potential new analgesics, the corresponding 4-hydroxy-2,2-dioxo-1H-2λ6,1-benzothiazine-3-carboxanilides have been obtained by amidation of ethyl 4-hydroxy-2,2-dioxo-1H-2λ6,1-benzothiazine-3-carboxylate with aniline and its halogenated analogsin boiling dry xylene. The peculiarities of the mass and nuclear magnetic resonance (1Н and 13С) spectra of the synthesized compounds are discussed. Using X-ray diffraction analysis, the ability of the compounds to form stable solvates with N,N-dimethylformamide has been shown on the example of 4-bromo-substituted derivative. It should be further studied to be considered in their crystallization. According to the results of the pharmacological testing conducted on the model of the thermal tail-flick (tail immersion test) among halogen-substituted 4-hydroxy-2,2-dioxo-1H-2λ6,1-benzothiazine-3-carboxanilides, substances which are considerably superior to meloxicam and piroxicam by their analgesic activity have been found. They are of interest for further profound studies.

  8. Ultraviolet to near-infrared downconversion in Yb3+-Na+ codoped Sr2CaWO6

    NASA Astrophysics Data System (ADS)

    Li, Yong; Li, XuZhi; Wei, XianTao; Li, ZhongYuan; Chen, Hongmei; Wang, WenMing; Zhao, Wei; Ji, Yuexia

    2016-07-01

    This study investigated photoluminescent properties of Sr2CaWO6:Yb3+, Na+ phosphor. The samples were successfully synthesized via a solid-state reaction method with various doping concentrations. The phosphor can efficiently absorb ultraviolet photons of 250-350 nm and transfer its absorbed photon energy to Yb3+ ions. Then subsequent quantum cutting between WO6 groups and Yb3+ ions takes place, down-converting an absorbed ultraviolet photon into two photons of 1007 nm radiations. Analyses of decay curves of different samples reveal an efficient energy transfer from WO6 groups to Yb3+ ions. Cooperative energy transfer from host to Yb3+ ions is responsible for downconversion via lifetime analysis. Quantum efficiencies were calculated, and estimated maximum efficiency reached 190%. These phosphors combine wide wavelength absorption in the ultraviolet range with high quantum efficiency, enabling potential application of efficiency enhancement of Si solar cell.

  9. Constitutive androstane receptor activation by 2,4,6-triphenyldioxane-1,3 suppresses the expression of the gluconeogenic genes.

    PubMed

    Kachaylo, Ekaterina M; Yarushkin, Andrei A; Pustylnyak, Vladimir O

    2012-03-15

    The constitutive androstane receptor (CAR, NR1I3) has a central role in detoxification processes, regulating the expression of a set of genes involved in metabolism. The dual role of NR1I3 as both a xenosensor and as a regulator of endogenous energy metabolism has recently been accepted. Here, we investigated the mechanism of transcriptional regulation of the glucose metabolising genes phosphoenolpyruvate carboxykinase (PEPCK) and glucose-6-phosphatase (G6Pase) by the cis isomer of 2,4,6-triphenyldioxane-1,3 (cisTPD), a highly effective NR1I3 activator in rat liver. It was shown that expression of the gluconeogenic genes PEPCK and G6Pase was repressed by cisTPD treatment under fasting conditions. Western-blot analysis demonstrated a clear reduction in the intensity of PEPCK and G6Pase immunobands from the livers of cisTPD-treated animals relative to bands from the livers of control animals. Chromatin immunoprecipitation assays demonstrated that cisTPD prevents the binding of FOXO1 to the insulin response sequences in the PEPCK and G6Pase gene promoters in rat liver. Moreover, cisTPD-activated NR1I3 inhibited NR2A1 (HNF-4) transactivation by competing with NR2A1 for binding to the NR2A1-binding element (DR1-site) in the gluconeogenic gene promoters. Thus, our results are consistent with the hypothesis that the cisTPD-activated NR1I3 participates in the regulation of the gluconeogenic genes PEPCK and G6Pase. PMID:22296760

  10. Relative energy of the high-(5T2g) and low-(1A1g) spin states of [Fe(H2O)6]2+, [Fe(NH3)6]2+, and [Fe(bpy)3]2+: CASPT2 versus density functional theory

    NASA Astrophysics Data System (ADS)

    Pierloot, Kristine; Vancoillie, Steven

    2006-09-01

    High-level ab initio calculations using the CASPT2 method and extensive basis sets were performed on the energy differences of the high-[T2g5:t2g4eg2] and low-[A1g1:t2g6] spin states of the pseudo-octahedral Fe(II) complexes [Fe(H2O)6]2+, [Fe(NH3)6]2+, and [Fe(bpy)3]2+. The results are compared to the results obtained from density functional theory calculations with the generalized gradient approximation functional BP86 and two hybrid functionals B3LYP and PBE0, and serve as a calibration for the latter methods. We find that large basis set CASPT2 calculations may provide results for the high-spin/low-spin splitting ΔEHL that are accurate to within 1000cm-1, provided they are based on an adequately large CAS[10,12] reference wave function. The latter condition was found to be much more stringent for [Fe(bpy3)]2+ than for the other two complexes. Our "best" results for ΔEHL (including a zero-point energy correction) are -17690cm-1 for [Fe(H2O)6]2+, -8389cm-1 for [Fe(NH3)6]2+, and 3820cm-1 for [Fe(bpy)3]2+.

  11. Synthesis, structure and photoluminescence properties of Ho3+ doped TTB-BaTa2O6 phosphors

    NASA Astrophysics Data System (ADS)

    İlhan, Mustafa

    2014-12-01

    Ho3+ doped TTB-BaTa2O6 phosphors were produced by the solid state reaction method. XRD analysis confirmed the formation of BaTa2O6 single phase which was accomplished by heat treatment at 1425 °C for 20 h. The crystal structure of TTB-BaTa2O6 allowed doping concentration of Ho3+ ions up to 10 mol%, maintaining a single phase composition. A second phase of HoTaO4 begins to appear at 15 mol%. The lattice structure and the crystallite sizes changed with the concentration of Ho3+. In SEM analysis, it was also shown that BaTa2O6 grain sizes changed with the concentration of Ho3+. EDS analysis revealed that the Ta/Ba ratio increased on the grains depending on Ho3+ concentration. Charge balance of the structure was formulated through the EDS results. In fluorometer analysis, a strong green emission (λem = 546.9 nm) was observed in the visible spectral region. The emission increased with the doping concentration of up to 2.5 mol%, and above this level decreased due to concentration quenching.

  12. Pharmacokinetic assessment of a five-probe cocktail for CYPs 1A2, 2C9, 2C19, 2D6 and 3A

    PubMed Central

    Turpault, Sandrine; Brian, William; Van Horn, Robert; Santoni, Alix; Poitiers, Franck; Donazzolo, Yves; Boulenc, Xavier

    2009-01-01

    AIMS To assess the pharmacokinetics (PK) of selective substrates of CYP1A2 (caffeine), CYP2C9 (S-warfarin), CYP2C19 (omeprazole), CYP2D6 (metoprolol) and CYP3A (midazolam) when administered orally and concurrently as a cocktail relative to the drugs administered alone. METHODS This was an open-label, single-dose, randomized, six-treatment six-period six-sequence William's design study with a wash-out of 7 or 14 days. Thirty healthy male subjects received 100 mg caffeine, 100 mg metoprolol, 0.03 mg kg−1 midazolam, 20 mg omeprazole and 10 mg warfarin individually and in combination (cocktail). Poor metabolizers of CYP2C9, 2C19 and 2D6 were excluded. Plasma samples were obtained up to 48 h for caffeine, metoprolol and omeprazole, 12 h for midazolam, 312 h for warfarin and the cocktail. Three different validated liquid chromatography tandem mass spectrometry methods were used. Noncompartmental PK parameters were calculated. Log-transformed Cmax, AUClast and AUC for each analyte were analysed with a linear mixed effects model with fixed term for treatment, sequence and period, and random term for subject within sequence. Point estimates (90% CI) for treatment ratios (individual/cocktail) were computed for each analyte Cmax, AUClast and AUC. RESULTS There was no PK interaction between the probe drugs when administered in combination as a cocktail, relative to the probes administered alone, as the 90% CI of the PK parameters was within the prespecified bioequivalence limits of 0.80, 1.25. CONCLUSION The lack of interaction between probes indicates that this cocktail could be used to evaluate the potential for multiple drug–drug interactions in vivo. PMID:20002088

  13. High band gap 2-6 and 3-5 tunneling junctions for silicon multijunction solar cells

    NASA Technical Reports Server (NTRS)

    Daud, Taher (Inventor); Kachare, Akaram H. (Inventor)

    1986-01-01

    A multijunction silicon solar cell of high efficiency is provided by providing a tunnel junction between the solar cell junctions to connect them in series. The tunnel junction is comprised of p+ and n+ layers of high band gap 3-5 or 2-6 semiconductor materials that match the lattice structure of silicon, such as GaP (band gap 2.24 eV) or ZnS (band gap 3.6 eV). Each of which has a perfect lattice match with silicon to avoid defects normally associated with lattice mismatch.

  14. 47 CFR 15.251 - Operation within the bands 2.9-3.26 GHz, 3.267-3.332 GHz, 3.339-3.3458 GHz, and 3.358-3.6 GHz.

    Code of Federal Regulations, 2012 CFR

    2012-10-01

    ... 47 Telecommunication 1 2012-10-01 2012-10-01 false Operation within the bands 2.9-3.26 GHz, 3.267..., Additional Provisions § 15.251 Operation within the bands 2.9-3.26 GHz, 3.267-3.332 GHz, 3.339-3.3458 GHz... spectrum analyzer or equivalent measuring receiver; (2) The angular separation between the direction...

  15. 47 CFR 15.251 - Operation within the bands 2.9-3.26 GHz, 3.267-3.332 GHz, 3.339-3.3458 GHz, and 3.358-3.6 GHz.

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ... 47 Telecommunication 1 2010-10-01 2010-10-01 false Operation within the bands 2.9-3.26 GHz, 3.267..., Additional Provisions § 15.251 Operation within the bands 2.9-3.26 GHz, 3.267-3.332 GHz, 3.339-3.3458 GHz... spectrum analyzer or equivalent measuring receiver; (2) The angular separation between the direction...

  16. Co-circulation of H5N6, H3N2, H3N8, and Emergence of Novel Reassortant H3N6 in a Local Community in Hunan Province in China

    PubMed Central

    Li, Xuyong; Yang, Jiayun; Liu, Bin; Jia, Yane; Guo, Jing; Gao, Xue; Weng, Shaoting; Yang, Maijuan; Wang, Liang; Wang, Lin-Fa; Cui, Jie; Chen, Hualan; Zhu, Qiyun

    2016-01-01

    Multiple infections of avian influenza viruses (AIVs) in poultry or wild birds contribute to the continued evolution of H5 subtype viruses in nature and provide potential recombination of AIVs of different origins. In this study, we carried out surveillance of AIVs in ducks, geese and the environment of a community in Hunan province, China, from 2014–2015. We isolated multiple co-circulated AIVs including H3N2, H3N8, and H5N6, and, most importantly, a novel reassortant: H3N6. Phylogenetic analyses suggest that H3N6 is highly likely derived from H5N6, which has recently been shown to have zoonotic potential with human infections. Studies with mammalian cell lines and a mouse model indicate that four selected AIVs of duck or goose origin can infect MDCK and A549 cells but have low pathogenicity in mice. We propose that a potential co-circulation of multiple subtypes including H5N6 in local area may result in the production of novel subtypes such as H3N6 by gene reassortment. PMID:27151540

  17. Co-circulation of H5N6, H3N2, H3N8, and Emergence of Novel Reassortant H3N6 in a Local Community in Hunan Province in China.

    PubMed

    Li, Xuyong; Yang, Jiayun; Liu, Bin; Jia, Yane; Guo, Jing; Gao, Xue; Weng, Shaoting; Yang, Maijuan; Wang, Liang; Wang, Lin-Fa; Cui, Jie; Chen, Hualan; Zhu, Qiyun

    2016-01-01

    Multiple infections of avian influenza viruses (AIVs) in poultry or wild birds contribute to the continued evolution of H5 subtype viruses in nature and provide potential recombination of AIVs of different origins. In this study, we carried out surveillance of AIVs in ducks, geese and the environment of a community in Hunan province, China, from 2014-2015. We isolated multiple co-circulated AIVs including H3N2, H3N8, and H5N6, and, most importantly, a novel reassortant: H3N6. Phylogenetic analyses suggest that H3N6 is highly likely derived from H5N6, which has recently been shown to have zoonotic potential with human infections. Studies with mammalian cell lines and a mouse model indicate that four selected AIVs of duck or goose origin can infect MDCK and A549 cells but have low pathogenicity in mice. We propose that a potential co-circulation of multiple subtypes including H5N6 in local area may result in the production of novel subtypes such as H3N6 by gene reassortment. PMID:27151540

  18. Binary group 15 polyazides. structural characterization of [Bi(N3)4]-, [Bi(N3)5]2-, [bipy·Bi(N3)5]2-, [Bi(N3)6]3-, bipy·As(N3)3, bipy·Sb(N3)3, and [(bipy)2·Bi(N3)3]2 and on the lone pair activation of valence electrons.

    PubMed

    Haiges, Ralf; Rahm, Martin; Dixon, David A; Garner, Edward B; Christe, Karl O

    2012-01-16

    The binary group 15 polyazides As(N(3))(3), Sb(N(3))(3), and Bi(N(3))(3) were stabilized by either anion or donor-acceptor adduct formation. Crystal structures are reported for [Bi(N(3))(4)](-), [Bi(N(3))(5)](2-), [bipy·Bi(N(3))(5)](2-), [Bi(N(3))(6)](3-), bipy·As(N(3))(3), bipy·Sb(N(3))(3), and [(bipy)(2)·Bi(N(3))(3)](2). The lone valence electron pair on the central atom of these pnictogen(+III) compounds can be either sterically active or inactive. The [Bi(N(3))(5)](2-) anion possesses a sterically active lone pair and a monomeric pseudo-octahedral structure with a coordination number of 6, whereas its 2,2'-bipyridine adduct exhibits a pseudo-monocapped trigonal prismatic structure with CN 7 and a sterically inactive lone pair. Because of the high oxidizing power of Bi(+V), reactions aimed at Bi(N(3))(5) and [Bi(N(3))(6)](-) resulted in the reduction to bismuth(+III) compounds by [N(3)](-). The powder X-ray diffraction pattern of Bi(N(3))(3) was recorded at 298 K and is distinct from that calculated for Sb(N(3))(3) from its single-crystal data at 223 K. The [(bipy)(2)·Bi(N(3))(3)](2) adduct is dimeric and derived from two BiN(8) square antiprisms sharing an edge consisting of two μ(1,1)-bridging N(3) ligands and with bismuth having CN 8 and a sterically inactive lone pair. The novel bipy·As(N(3))(3) and bipy·Sb(N(3))(3) adducts are monomeric and isostructural and contain a sterically active lone pair on their central atom and a CN of 6. A systematic quantum chemical analysis of the structures of these polyazides suggests that the M06-2X density functional is well suited for the prediction of the steric activity of lone pairs in main-group chemistry. Furthermore, it was found that the solid-state structures can strongly differ from those of the free gas-phase species or those in solutions and that lone pairs that are sterically inactive in a chemical surrounding can become activated in the free isolated species.

  19. 4-Hy­droxy-6-methyl-3-[3-(thio­phen-2-yl)acrylo­yl]-2H-pyran-2-one

    PubMed Central

    Thabti, Salima; Djedouani, Amel; Bendaas, Abderrahmen; Boufas, Sihem; Loui, Rémi; Mandon, Dominique

    2013-01-01

    The title compound, C13H10O4S, crystallizes with two mol­ecules in the asymmetric unit in which the rings make dihedral angles of 3.9 (1) and 6.0 (1)°; this planarity is due in part to the presence of an intra­molecular O—H⋯O hydrogen bond, which generates an S(6) ring in each mol­ecule. Both mol­ecules represent E isomers with respect to the central C=C bond. In the crystal, mol­ecules are linked by C—H⋯O inter­actions into a three-dimensional network. PMID:23634067

  20. The new KCNQ2 activator 4-Chlor-N-(6-chlor-pyridin-3-yl)-benzamid displays anticonvulsant potential

    PubMed Central

    Boehlen, A; Schwake, M; Dost, R; Kunert, A; Fidzinski, P; Heinemann, U; Gebhardt, C

    2013-01-01

    Background and Purpose KCNQ2-5 channels are voltage-gated potassium channels that regulate neuronal excitability and represent suitable targets for the treatment of hyperexcitability disorders. The effect of Chlor-N-(6-chlor-pyridin-3-yl)-benzamid was tested on KCNQ subtypes for its ability to alter neuronal excitability and for its anticonvulsant potential. Experimental Approach The effect of 4-Chlor-N-(6-chlor-pyridin-3-yl)-benzamid was evaluated using whole-cell voltage-clamp recordings from CHO cells and Xenopus laevis oocytes expressing different types of KCNQ channels. Epileptiform afterdischarges were recorded in fully amygdala-kindled rats in vivo. Neuronal excitability was assessed using field potential and whole cell recording in rat hippocampus in vitro. Key Results 4-Chlor-N-(6-chlor-pyridin-3-yl)-benzamid caused a hyperpolarizing shift of the activation curve and a pronounced slowing of deactivation in KCNQ2-mediated currents, whereas KCNQ3/5 heteromers remained unaffected. The effect was also apparent in the Retigabine-insensitive mutant KCNQ2-W236L. In fully amygdala-kindled rats, it elevated the threshold for induction of afterdischarges and reduced seizure severity and duration. In hippocampal CA1 cells, 4-Chlor-N-(6-chlor-pyridin-3-yl)-benzamid strongly damped neuronal excitability caused by a membrane hyperpolarization and a decrease in membrane resistance and induced an increase of the somatic resonance frequency on the single cell level, whereas synaptic transmission was unaffected. On the network level, 4-Chlor-N-(6-chlor-pyridin-3-yl)-benzamid caused a significant reduction of γ and θ oscillation peak power, with no significant change in oscillation frequency. Conclusion and Implications Our data indicate that 4-Chlor-N-(6-chlor-pyridin-3-yl)-benzamid is a potent KCNQ activator with a selectivity for KCNQ2 containing channels. It strongly reduces neuronal excitability and displays anticonvulsant activity in vivo. PMID:23176257

  1. A novel technique for measurement of thermal rate constants and temperature dependences of dissociative recombination: CO2(+), CF3(+), N2O(+), C7H8(+), C7H7(+), C6H6(+), C6H5(+), C5H6(+), C4H4(+), and C3H3(+).

    PubMed

    Fournier, Joseph A; Shuman, Nicholas S; Melko, Joshua J; Ard, Shaun G; Viggiano, Albert A

    2013-04-21

    A novel technique using a flowing afterglow-Langmuir probe apparatus for measurement of temperature dependences of rate constants for dissociative recombination (DR) is presented. Low (~10(11) cm(-3)) concentrations of a neutral precursor are added to a noble gas∕electron afterglow plasma thermalized at 300-500 K. Charge exchange yields one or many cation species, each of which may undergo DR. Relative ion concentrations are monitored at a fixed reaction time while the initial plasma density is varied between 10(9) and 10(10) cm(-3). Modeling of the decrease in concentration of each cation relative to the non-recombining noble gas cation yields the rate constant for DR. The technique is applied to several species (O2(+), CO2(+), CF3(+), N2O(+)) with previously determined 300 K values, showing excellent agreement. The measurements of those species are extended to 500 K, with good agreement to literature values where they exist. Measurements are also made for a range of CnHm(+) (C7H7(+), C7H8(+), C5H6(+), C4H4(+), C6H5(+), C3H3(+), and C6H6(+)) derived from benzene and toluene neutral precursors. CnHm(+) DR rate constants vary from 8-12 × 10(-7) cm(3) s(-1) at 300 K with temperature dependences of approximately T(-0.7). Where prior measurements exist these results are in agreement, with the exception of C3H3(+) where the present results disagree with a previously reported flat temperature dependence. PMID:23614415

  2. Centrosymmetric [N(CH{sub 3}){sub 4}]{sub 2}TiF{sub 6} vs. noncentrosymmetric polar [C(NH{sub 2}){sub 3}]{sub 2}TiF{sub 6}: A hydrogen-bonding effect on the out-of-center distortion of TiF{sub 6} octahedra

    SciTech Connect

    Kim, Eun-ah; Lee, Dong Woo; Ok, Kang Min

    2012-11-15

    The syntheses, structures, and characterization of organically templated zero-dimensional titanium fluoride materials, A{sub 2}TiF{sub 6} (A=[N(CH{sub 3}){sub 4}] or [C(NH{sub 2}){sub 3}]), are reported. Phase pure samples of A{sub 2}TiF{sub 6} were synthesized by either solvothermal reaction method or a simple mixing method. While [N(CH{sub 3}){sub 4}]{sub 2}TiF{sub 6} crystallizes in a centrosymmetric space group, R-3, [C(NH{sub 2}){sub 3}]{sub 2}TiF{sub 6} crystallizes in a noncentrosymmetric polar space group, Cm. The asymmetric out-of-center distortion of TiF{sub 6} octahedra in polar [C(NH{sub 2}){sub 3}]{sub 2}TiF{sub 6} are attributable to the hydrogen-bonding interactions between the fluorine atoms in TiF{sub 6} octahedra and the nitrogen atoms in the [C(NH{sub 2}){sub 3}]{sup +} cation. Powder second-harmonic generation (SHG) measurements on the [C(NH{sub 2}){sub 3}]{sub 2}TiF{sub 6}, using 1064 nm radiation, indicate the material has SHG efficiency of 25 Multiplication-Sign that of {alpha}-SiO{sub 2}, which indicates an average nonlinear optical susceptibility, Left-Pointing-Angle-Bracket d{sub eff} Right-Pointing-Angle-Bracket {sub exp} of 2.8 pm/V. Additional SHG measurements reveal that the material is not phase-matchable (Type 1). The magnitudes of out-of-center distortions and dipole moment calculations for TiF{sub 6} octahedra will be also reported. - Graphical abstract: The out-of-center distortion of TiF{sub 6} octahedron in the polar noncentrosymmetric [C(NH{sub 2}){sub 3}]{sub 2}TiF{sub 6} is attributable to the hydrogen-bonding interactions between the F in TiF{sub 6} octahedron and the H-N in the [C(NH{sub 2}){sub 3}]{sup +}. Highlights: Black-Right-Pointing-Pointer Two titanium fluorides materials have been synthesized in high yields. Black-Right-Pointing-Pointer Hydrogen-bonds are crucial for the out-of-center distortion of TiF{sub 6} octahedra. Black-Right-Pointing-Pointer [C(NH{sub 2}){sub 3}]{sub 2}TiF{sub 6} has a SHG efficiency of 25

  3. 5,6,7-trisubstituted 4-aminopyrido[2,3-d]pyrimidines as novel inhibitors of adenosine kinase.

    PubMed

    Perner, Richard J; Gu, Yu-Gui; Lee, Chih-Hung; Bayburt, Erol K; McKie, Jeffery; Alexander, Karen M; Kohlhaas, Kathy L; Wismer, Carol T; Mikusa, Joe; Jarvis, Michael F; Kowaluk, Elizabeth A; Bhagwat, Shripad S

    2003-11-20

    The synthesis and structure-activity relationship of a series of 5,6,7-trisubstituted 4-aminopyrido[2,3-d]pyrimidines as novel nonnucleoside adenosine kinase inhibitors is described. A variety of alkyl, aryl, and heteroaryl substituents were found to be tolerated at the C5, C6, and C7 positions of the pyridopyrimidine core. These studies have led to the identification of analogues that are potent inhibitors of adenosine kinase with in vivo analgesic activity.

  4. Intermolecular gold-catalyzed diastereo- and enantioselective [2+2+3] cycloadditions of 1,6-enynes with nitrones.

    PubMed

    Gawade, Sagar Ashok; Bhunia, Sabyasachi; Liu, Rai-Shung

    2012-07-27

    Going for gold: The title reaction has been developed and demonstrates a wide substrate scope with respect to the 1,6-enynes and nitrones (see scheme; DCE = 1,2-dichloroethane, Tf = trifluoromethanesulfonyl). The results for the enantioselective versions are also presented.

  5. Improvement of the photoluminescent intensity of ZnTa{sub 2}O{sub 6}:Pr{sup 3+} phosphor

    SciTech Connect

    Noto, L.L. Ntwaeaborwa, O.M.; Yagoub, M.Y.A.; Swart, H.C.

    2014-07-01

    Highlights: • The optimal luminescence intensity was obtained for 0.4 mol% Pr{sup 3+} doped ZnTa{sub 2}O{sub 6}. • The ZnTa{sub 2}O{sub 6}:Pr{sup 3+} has a colour index matching an ideal red emission. • The cross relaxation process led to a decrease in red emission at higher Pr{sup 3+} concentrations. • The blue emission continues to increase at higher Pr{sup 3+} concentrations. • The persistent luminescent increases with an increase in Pr{sup 3+} concentration. - Abstract: A red emitting ZnTa{sub 2}O{sub 6}:Pr{sup 3+} phosphor with Commission Internationale de l‘Eclairage coordinates that match those of an ideal red emission was prepared by solid state chemical reaction. X-ray diffraction confirmed that a pure orthorhombic phase of ZnTa{sub 2}O{sub 6} was crystallized. A homogeneous distribution of the Pr{sup 3+} ions was confirmed from the analysis of the time of flight secondary ion mass spectroscopy overlay images. In addition to the reflectance at 259 nm associated with band-to-band absorption, minor reflectance peaks associated with f-f transitions of Pr{sup 3+} were observed at 420–500 nm. The main red emission peak was split into minor peaks located at 608, 619 and 639 nm that were assigned to {sup 1}D{sub 2} ⟶ {sup 3}H{sub 4}, {sup 3}P{sub 0} ⟶ {sup 3}H{sub 6} and {sup 3}P{sub 0} ⟶ {sup 3}F{sub 2} transitions of Pr{sup 3+}, respectively. With increasing concentration of Pr{sup 3+}, a relatively weak blue emission was observed at 488 nm and this phenomenon maybe attributed to virtual charge transfer or/and inter cross relaxation effects. The decay characteristics of the persistent emission were also calculated.

  6. RAD6-Mediated transcription-coupled H2B ubiquitylation directly stimulates H3K4 methylation in human cells.

    PubMed

    Kim, Jaehoon; Guermah, Mohamed; McGinty, Robert K; Lee, Jung-Shin; Tang, Zhanyun; Milne, Thomas A; Shilatifard, Ali; Muir, Tom W; Roeder, Robert G

    2009-05-01

    H2B ubiquitylation has been implicated in active transcription but is not well understood in mammalian cells. Beyond earlier identification of hBRE1 as the E3 ligase for H2B ubiquitylation in human cells, we now show (1) that hRAD6 serves as the cognate E2-conjugating enzyme; (2) that hRAD6, through direct interaction with hPAF-bound hBRE1, is recruited to transcribed genes and ubiquitylates chromatinized H2B at lysine 120; (3) that hPAF-mediated transcription is required for efficient H2B ubiquitylation as a result of hPAF-dependent recruitment of hBRE1-hRAD6 to the Pol II transcription machinery; (4) that H2B ubiquitylation per se does not affect the level of hPAF-, SII-, and p300-dependent transcription and likely functions downstream; and (5) that H2B ubiquitylation directly stimulates hSET1-dependent H3K4 di- and trimethylation. These studies establish the natural H2B ubiquitylation factors in human cells and also detail the mechanistic basis for H2B ubiquitylation and function during transcription. PMID:19410543

  7. Preparation and visible light photocatalytic activity of Bi{sub 2}O{sub 3}/Bi{sub 2}WO{sub 6} heterojunction photocatalysts

    SciTech Connect

    Gui Mingsheng; Zhang Weide; Su Qingxi; Chen Caihong

    2011-08-15

    The Bi{sub 2}O{sub 3}/Bi{sub 2}WO{sub 6} heterojunction photocatalysts were prepared by a two-step solvothermal process using Bi(NO{sub 3}){sub 3}-ethylene glycol solution as Bi source. The catalysts were characterized by X-ray diffraction, scanning and transmission electron microscopy, X-ray photoelectron spectroscopy, and UV-vis diffuse reflection spectroscopy. The heterostructure catalysts are composed of Bi{sub 2}O{sub 3} nanoparticles as modifier and 3D Bi{sub 2}WO{sub 6} microspheres as substrate. Bi{sub 2}O{sub 3} nanoparticles with diameters of about 10-15 nm are tightly grown on the lateral surface of the Bi{sub 2}WO{sub 6} microspheres. The hierarchical Bi{sub 2}O{sub 3}/Bi{sub 2}WO{sub 6} microspheres exhibit higher photocatalytic activity than the single phase Bi{sub 2}WO{sub 6} or Bi{sub 2}O{sub 3} for the degradation of rhodamine B under visible light illumination ({lambda}>420 nm). The enhancement of the photocatalytic activity of the Bi{sub 2}O{sub 3}/Bi{sub 2}WO{sub 6} heterojunction catalysts can be ascribed to their improved light absorption property and the reduced recombination of the photoexcited electrons and holes during the photocatalytic reaction. The effect of loading amount of Bi{sub 2}O{sub 3} on the catalytic performance of the heterojunction catalysts was also investigated and the optimal content of Bi{sub 2}O{sub 3} is 3 wt%. The Bi{sub 2}O{sub 3}/Bi{sub 2}WO{sub 6} heterojunction photocatalysts are essentially stable during the photocatalytic process. - Graphical abstract: The Bi{sub 2}O{sub 3}/Bi{sub 2}WO{sub 6} heterojunction catalysts were constructured with improved photocatalytic activity, which can be ascribed to their improved light absorption property and the reduced recombination rate between photoexcited electrons and holes. Highlights: > Bi{sub 2}O{sub 3}/Bi{sub 2}WO{sub 6} heterojunction photocatalysts. > Effective separation of photoexcited electrons and holes. > High visible light photocatalytic activity.

  8. Mercury 6 3PJ relaxation and intramultiplet mixing under collisions with H2, HD, D2, and He

    NASA Astrophysics Data System (ADS)

    Bras, N.; El Afghani, A.; Butaux, J.; Jeannet, J. C.; Perrin, D.

    1989-10-01

    Absolute rate constants for quenching and intramultiplet mixing of Hg(63P0,1,2) by collisions with H2, HD, and D2 have been determined. A smooth variation of these coefficients with the isotopic form of hydrogen has been observed. For He only an upper limit of the rate constants has been obtained. Attempts to explain the 3P1←3P2 transfer by simple mechanisms are described. The surface crossing mechanism seems the most adapted. But a theory more elaborate than the one presented here should be developed, including both the rotational and the vibrational degrees of freedom of the molecule.

  9. 2,2-Dimethyl-5-(2-nitro­benzyl­idene)-1,3-dioxane-4,6-dione

    PubMed Central

    García-Álvarez, Fernando; Romero, Nancy; Lobato-García, Carlos E.; Terán, Joel L.; Mendoza, Angel

    2013-01-01

    The asymmetric unit of the title compound, C13H11NO6, contains two mol­ecules in both of which the six-membered 1,3-dioxane-4,6-dione ring shows a screw-boat conformation. The dihedral angles between the best planes through the six-membered rings are 47.8 (2) and 49.8 (2)°. In the crystal, C—H⋯O inter­actions link the mol­ecules, building a supramolecular sheet parallel to the c axis. PMID:23476434

  10. A fundamental study on the [(μ-Cl)3 Mg2 (THF)6 ]+ dimer electrolytes for rechargeable Mg batteries

    DOE PAGES

    Liu, Tianbiao; Cox, Jonathan T.; Hu, Dehong; Deng, Xuchu; Hu, Jianzhi; Hu, Mary Y.; Xiao, Jie; Shao, Yuyan; Tang, Keqi; Liu, Jun

    2015-01-05

    We present a fundamental study on [(μ-Cl)3 Mg2 (THF)6 ]+ dimer electrolytes using various physical methods including Subambient Pressure Ionization with Nanoelectrospray Mass spectrometry (SPIN-MS), Raman spectroscopy, 25Mg{1H} NMR, 27Al{1H} NMR and electrochemical analysis. For the first time, long time sought THF solvated [MgCl]+ species was experimentally characterized by SPIN mass spectrometry in the solution of the Mgdimer containing electrolyte, confirming the mono-Cl- abstraction reaction between MgCl2 and an Al Lewis acid. Solvated MgCl2 in the electrolyte was confirmed by Raman spectroscopy. The experimental results establish the previously proposed dimerization equilibrium of solvated [MgCl]+ and MgCl2 with [(μ-Cl)3Mg2(THF)6]+.more » 25Mg{1H} NMR, 27Al{1H} NMR and electrochemical analysis on chloration reaction of [(μ-Cl)3Mg2(THF)6]AlPh3Cl with external Cl- led to further insights on the coordination chemistry of the dimer electrolyte. Finally, a comprehensive mechanism is proposed for the reversible electrochemical Mg deposition and stripping and Mg2+ and Cl- ion transports of the Mg dimer electrolytes in rechargeable Mg batteries.« less

  11. CdCu{sub 3}(OH){sub 6}Cl{sub 2}: A new layered hydroxide chloride

    SciTech Connect

    McQueen, T.M.; Han, T.H.; Freedman, D.E.; Stephens, P.W.; Lee, Y.S.; Nocera, D.G.

    2011-12-15

    A new transition metal hydroxide chloride containing kagome layers of magnetic ions, CdCu{sub 3}(OH){sub 6}Cl{sub 2}, has been synthesized and structurally characterized. The actual low symmetry P2{sub 1}/n structure can be derived from the ideal trigonal one with a change in cation distribution and coherent distortions of the anion framework. The result is a fundamentally different Cu{sup 2+} kagome framework than found in the related Herbertsmithite and Kapellasite minerals. Magnetization measurements show no transition to long range magnetic order above T=2 K, despite strong antiferromagnetic interactions with a Weiss temperature of {theta}{sub w}=-150 K. Furthermore, we show that the structure of CdCu{sub 3}(OH){sub 6}Cl{sub 2} and related hydroxide chlorides can be rationalized on the basis of [(OH){sub 3}Cl]{sup 4-} pseudopolyatomic anions that pack and rotate, in much the same way as do traditional polyatomic anions. This opens the door to rational design of new and useful hydroxide chloride materials. - Graphical Abstract: The [(OH){sub 3}Cl]{sup 4-} pseudopolyatomic anion and the kagome lattice of CdCu{sub 3}[(OH){sub 3}Cl]{sub 2}. Highlights: Black-Right-Pointing-Pointer A new understanding of hydroxide chlorides, based on the polyatomic anion [(OH){sub 3}Cl]{sup 4-}. Black-Right-Pointing-Pointer Synthesis and structure of a new layered hydroxide chloride, CdCu{sub 3}(OH){sub 6}Cl{sub 2}, are reported. Black-Right-Pointing-Pointer A new compound is reported with kagome layers of Cu{sup 2+}.

  12. Structures and phases transition in hexylenediammonium pentachlorobismuthate (III) [NH{sub 3}(CH{sub 2}){sub 6}NH{sub 3}]BiCl{sub 5} crystal

    SciTech Connect

    Ouasri, A.; Jeghnou, H.; Rhandour, A.; Roussel, P.

    2013-04-15

    The crystal structure of [NH{sub 3}(CH{sub 2}){sub 6}NH{sub 3}]BiCl{sub 5} was determined at: 223 K [P2{sub 1}2{sub 1}2{sub 1} (Z=4), a=7.788(1), b=13.886(2), c=13.972(2) Å], 308 K [P2{sub 1}/n (Z=8), a=19.972(3), b=7.772(2), c=20.166(3) Å, β=92.32(1)°] and 378 K [Pnma (Z=4), a=13911(2), b=7.834(7), c=14.457(2) Å]. It was consisted of isolated (BiCl{sub 5}{sup 2−}){sub n} anionic chains composed by distorted octahedra BiCl{sub 6}{sup 3−} sharing two corners and {sup +}NH{sub 3}(CH{sub 2}){sub 6}NH{sub 3}{sup +} cations placed in the free cavities between anionic chains. In the β phase, there are two crystallographically inequivalent cations and two one-dimensional anionic chains (BiCl{sub 5}{sup 2−}){sub n} in which BiCl{sub 6}{sup 3−} octahedra was doubly tilted and simply tilted. Two structural phase transitions at low and high temperatures α (P2{sub 1}2{sub 1}2{sub 1}, 223 K)↔β (P2{sub 1}/n, 308 K)↔γ (Pnma, 373 K) are observed and discussed. It was crystallographically showed that both anionic and cationic entities contribute to phase transitions mechanisms. The BiCl{sub 6}{sup 3−} octahedra were found to posses significant distortions on decreasing temperature and became more distorted in α (223 K) phase. It is argued that these deformations are caused by weak to moderate N--H···Cl hydrogen bonding. - Graphical abstract: Projection of the crystal structure of [NH{sub 3}(CH{sub 2}){sub 6}NH{sub 3}]BiCl{sub 5} down the a axis at 208 K. Highlights: ► The crystal shows two phase transitions: α(223 K)↔β(308 K)↔γ(373 K). ► A discontinuous transition may be occurred between α and β phases. ► The α↔β and β↔γ phase transitions are of first order. ► Both anionic and cationic motions contribute to phase transition mechanisms. ► The BiCl{sub 6}{sup 3−} octahedra showed significant distortions on decreasing temperature.

  13. Structural and optical properties of annealed and illuminated (Ag3AsS3)0.6(As2S3)0.4 thin films

    NASA Astrophysics Data System (ADS)

    Studenyak, I. P.; Neimet, Yu. Yu.; Rati, Y. Y.; Stanko, D.; Kranjčec, M.; Kökényesi, S.; Daróci, L.; Bohdan, R.

    2014-11-01

    (Ag3AsS3)0.6(As2S3)0.4 thin films were deposited upon a quartz substrate by rapid thermal evaporation. Structural studies of the as-deposited, annealed and illuminated films were performed using XRD, scanning electron and atomic force microscopies. Surfaces of all the films were found to be covered with Ag-rich crystalline micrometer sized cones. Thermal annealing leads to mechanical deformation of part of the cones and their detachment from the base film surface while the laser illumination leads to the new formations appearance on the surface of thin films. The spectroscopic studies of optical transmission spectra for as-deposited, annealed and illuminated thin films were carried out. The optical absorption spectra in the region of its exponential behaviour were analysed, the dispersion dependences of refractive index as well as their variation after annealing and illumination were investigated.

  14. Synthesis, structural characterization, and antiinflammatory activity of triethylphosphinegold(I) sulfanylpropenoates of the type [(AuPEt3)2xspa] [H2xspa = 3-(aryl)-2-sulfanylpropenoic acid]: an (H2O)6 cluster in the lattice of the complexes [(AuPEt3)2xspa] x 3 H2O.

    PubMed

    Barreiro, Elena; Casas, José S; Couce, María D; Gato, Angeles; Sánchez, Agustín; Sordo, José; Varela, José M; Vázquez López, Ezequiel M

    2008-07-21

    Gold complexes of the type [(AuPEt3)2xspa] were prepared by reacting AuPEt3Cl in basic media with the 3-(aryl)-2-sulfanylpropenoic acids H2xspa [x = p, Clp, -o-mp, -p-mp, -o-hp, -p-hp, diBr-o-hp, f, t, -o-py; p = 3-phenyl, Clp = 3-(2-chlorophenyl)-, -o-mp = 3-(2-methoxyphenyl)-, -p-mp = 3-(4-methoxyphenyl)-, -o-hp = 3-(2-hydroxyphenyl)-, -p-hp = 3-(4-hydroxyphenyl)-, diBr-o-hp = 3-(3,5- dibromo-2-hydroxyphenyl)-, f = 3-(2-furyl)-, t = 3-(2-thienyl)-, -o-py = 3-(2-pyridyl); spa = 2-sulfanylpropenoato], and 2-cyclopentylidene-2-sulfanylacetic acid (H2cpa). The complexes were characterized by spectroscopic methods (IR, (1)H, (13)C and (31)P NMR) and mass spectrometry, and the complexes [(AuPEt3)2pspa] x 3 H2O, [(AuPEt3)2-p-hpspa] x 3 H2O, [(AuPEt3)2tspa)] x 3 H2O, and [(AuPEt3)2-o-hpspa] by X-ray diffractometry. The crystals of the first three complexes contain (H2O)6 clusters hydrogen bonded to [(AuPEt3)2xspa]2 dimer units, whereas in the -o-hpspa derivative the hydrogen bonds are between the monomer [(AuPEt3)2-o-hpspa] units. The antiinflammatory activity of the complexes against plantar edema induced by carrageenan in rats is generally significant, with the values for the o-hpspa and tspa derivatives being particularly high. PMID:18563877

  15. Characterization of an Arabidopsis inositol 1,3,4,5,6-pentakisphosphate 2-kinase (AtIPK1)

    PubMed Central

    Sweetman, Dylan; Johnson, Sue; Caddick, Samuel E. K.; Hanke, David E.; Brearley, Charles A.

    2005-01-01

    The metabolic pathway(s) by which plants synthesize InsP6 (inositol 1,2,3,4,5,6-hexakisphosphate) remains largely undefined [Shears (1998) Biochim. Biophys. Acta 1436, 49–67], while the identities of the genes that encode enzymes catalysing individual steps in these pathways are, with the notable exception of myo-inositol phosphate synthase and ZmIpk [Shi, Wang, Wu, Hazebroek, Meeley and Ertl (2003) Plant Physiol. 131, 507–515], unidentified. A yeast enzyme, ScIPK1, catalyses the synthesis of InsP6 by 2-phosphorylation of Ins(1,3,4,5,6)P5 (inositol 1,3,4,5,6-pentakisphosphate). A human orthologue, HsIPK1, is able to substitute for yeast ScIPK1, restoring InsP6 production in a Saccharomyces cerevisiae mutant strain lacking the ScIPK1 open reading frame (ScIpk1Δ). We have identified an Arabidopsis genomic sequence, AtIPK1, encoding an Ins(1,3,4,5,6)P5 2-kinase. Inclusion of the AtIPK1 protein in alignments of amino acid sequences reveals that human and Arabidopis kinases are more similar to each other than to the S. cerevisiae enzyme, and further identifies an additional motif. Recombinant AtIPK1 protein expressed in Escherichia coli catalysed the synthesis of InsP6 from Ins(1,3,4,5,6)P5. The enzyme obeyed Michaelis–Menten kinetics with an apparent Vmax of 35 nmol·min−1·(mg of protein)−1 and a Km for Ins(1,3,4,5,6)P5 of 22 μM at 0.4 mM ATP. RT (reverse transcriptase)–PCR analysis of AtIPK1 transcripts revealed that AtIPK1 is expressed in siliques, leaves and cauline leaves. In situ hybridization experiments further revealed strong expression of AtIPK1 in male and female organs of flower buds. Expression of AtIPK1 protein in an ScIpk1Δ mutant strain restored InsP6 production and rescued the temperature-sensitive growth phenotype of the yeast. PMID:16223361

  16. α-Fe{sub 2}O{sub 3} modified Bi{sub 2}WO{sub 6} flower-like mesostructures with enhanced photocatalytic performance

    SciTech Connect

    Wu, Qing-Song; Feng, Yan; Zhang, Guo-Ying Sun, Ya-Qiu; Xu, Yan-Yan; Gao, Dong-Zhao

    2014-01-01

    Graphical abstract: - Highlights: • α-Fe{sub 2}O{sub 3}/Bi{sub 2}WO{sub 6} heterostructures were facilely fabricated by an impregnation method. • The Bi{sub 2}WO{sub 6} matrix was modified by α-Fe{sub 2}O{sub 3} nanoparticles of 10–20 nm on the surface. • The visible-light absorption region of the composite was effectively red-shifted. • The composite exhibited enhanced photocatalytic activity to RhB below Fe-0.4%. • The band gap coupling effect between α-Fe{sub 2}O{sub 3} and Bi{sub 2}WO{sub 6} was interpreted. - Abstract: α-Fe{sub 2}O{sub 3} modified Bi{sub 2}WO{sub 6} mesostructures were facilely prepared by an impregnation method. The characterizations of phase structure, morphology, microstructure, UV–vis absorption, photoluminescence, BET and solar simulated photocatalytic behavior were systematically conducted. The Fe{sub 2}O{sub 3}/Bi{sub 2}WO{sub 6} heterostructure with a Fe mass percentage in 0.05–0.2% presented obviously enhanced photocatalytic activity for the degradation of Rhodamine B than pristine Bi{sub 2}WO{sub 6}. In particular, the apparent reaction rate constant with Fe-0.1% was 2.24-folds of that of pure Bi{sub 2}WO{sub 6}. UV–vis diffuse reflectance spectra showed that the modification of α-Fe{sub 2}O{sub 3} broadened the visible light absorption of Bi{sub 2}WO{sub 6}. The decreased photoluminescence indicated an effective suppression of the recombination of electron–hole pairs at Fe{sub 2}O{sub 3}/Bi{sub 2}WO{sub 6} interface. The band-gap coupling effect between Fe{sub 2}O{sub 3} and Bi{sub 2}WO{sub 6} was interpreted via comparison of relative valence and conductance potentials, which confirmed an irreversible flow of electrons and holes in the interface of Fe{sub 2}O{sub 3}/Bi{sub 2}WO{sub 6}. Moreover, the composite showed excellent circulation stability, suggesting potential application in dealing with environmental pollutions.

  17. The luminescence properties of Bi3+ sensitized Gd2MoO6:RE3+ (RE = Eu or Sm) phosphors for solar spectral conversion

    NASA Astrophysics Data System (ADS)

    Huang, M. N.; Ma, Y. Y.; Huang, X. Y.; Ye, S.; Zhang, Q. Y.

    2013-11-01

    Gd2MoO6:RE3+ (RE = Eu or Sm) and Gd2MoO6:Bi3+, RE3+ (RE = Eu or Sm) phosphors have been synthesized by combustion method. The samples are characterized by X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FT-IR), scanning electron microscope (SEM), photoluminescence excitation (PLE) and photoluminescence (PL) spectra. By introducing Bi3+ ions into Gd2MoO6:RE3+ (RE = Eu or Sm) phosphors, the excitation bands of Eu3+ and Sm3+ ions are broadened and shifted to short wavelength, meanwhile, the emission intensity are enhanced obviously. The energy transfer from Bi3+ to the activators of Eu3+ or Sm3+ is observed and discussed. In addition, the process of ultraviolet light (250-400 nm) converted into visible light can be achieved by using Gd2MoO6:Bi3+, RE3+ (RE = Eu or Sm) phosphor. These phosphors can be a promising ultraviolet-absorbing luminescent converter to enhance the photoelectrical conversion efficiency of dye-sensitized solar cells (DSSCs).

  18. Non-classical heteroacenes: synthesis and properties of anthra[2,3-c:6,7-c']dithiophene derivatives.

    PubMed

    Djukic, Brandon; Perepichka, Dmitrii F

    2011-12-21

    A new class of linear heteroacenes, anthra[2,3-c:6,7-c']dithiophenes, containing non-classical (non-Kekulé) thiophene in a 22-electron π-conjugated system have been prepared by electrochemical reduction. The electronic properties have been studied by DFT calculations and spectroelectrochemistry, supporting the formation of a triplet electronic structure. PMID:22042513

  19. Crystal structure of (E)-2-[(2-bromopyridin-3-yl)methyl-idene]-6-meth-oxy-3,4-di-hydro-naphthalen-1(2H)-one and 3-[(E)-(6-meth-oxy-1-oxo-1,2,3,4-tetra-hydro-naphthalen-2-ylidene)meth-yl]pyridin-2(1H)-one.

    PubMed

    Zingales, Sarah K; Moore, Morgan E; Goetz, Andrew D; Padgett, Clifford W

    2016-07-01

    The title compounds C17H14BrNO2, (I), and C17H15NO3, (II), were obtained from the reaction of 6-meth-oxy-3,4-di-hydro-2H-naphthalen-1-one and 2-bromo-nicotinaldehyde in ethanol. Compound (I) was the expected product and compound (II) was the oxidation product from air exposure. In the crystal structure of compound (I), there are no short contacts or hydrogen bonds. The structure does display π-π inter-actions between adjacent benzene rings and adjacent pyridyl rings. Compound (II) contains two independent mol-ecules, A and B, in the asymmetric unit; both are non-planar, the dihedral angles between the meth-oxy-benzene and 1H-pyridin-2-one mean planes being 35.07 (9)° in A and 35.28 (9)°in B. In each mol-ecule, the 1H-pyridin-2-one unit participates in inter-molecular N-H⋯O hydrogen bonding to another mol-ecule of the same type (A to A or B to B). The structure also displays π-π inter-actions between the pyridyl and the benzene rings of non-equivalent mol-ecules (viz., A to B and B to A). PMID:27555939

  20. Crystal structure of 2-[(3aS,6R)-3,3,6-trimethyl-3,3a,4,5,6,7-hexa-hydro-2H-indazol-2-yl]thia-zol-4(5H)-one.

    PubMed

    Ousidi, Abdellah N'ait; Itto, My Youssef Ait; Auhmani, Aziz; Riahi, Abdelkhalek; Daran, Jean-Claude; Abdelwahed, Auhmani

    2016-03-01

    The title compound, C13H19N3OS, is a new thia-zolidin-4-one derivative prepared and isolated as the pure (3aS,6R)-diastereisomer from (R)-thio-semicarbazone pulegone. It crystallized with two independent mol-ecules (A and B) in the asymmetric unit. The compound is composed of a hexhydro-indazole ring system (viz. a five-membered di-hydro-pyrazole ring fused to a cyclo-hexyl ring) with a thia-zole-4-one ring system attached to one of the pyrazole N atoms (at position 2). The overall geometry of the two mol-ecules differs slightly, with the mean planes of the pyrazole and thia-zole rings being inclined to one another by 10.4 (1)° in mol-ecule A and 0.9 (1)° in mol-ecule B. In the crystal, the A and B mol-ecules are linked via C-H⋯O hydrogen bonds, forming slabs parallel to the ab plane. There are C-H⋯π inter-actions present within the layers, and between the layers, so forming a three-dimensional structure. PMID:27006801