Science.gov

Sample records for 2 3 4

  1. Cd4As2Br3

    PubMed Central

    Kars, Mohammed; Roisnel, Thierry; Dorcet, Vincent; Rebbah, Allaoua; Otero-Diáz, L. Carlos

    2014-01-01

    Single crystals of Cd4As2Br3 (tetra­cadmium biarsenide tri­bromide) were grown by a chemical transport reaction. The structure is isotypic with the members of the cadmium and mercury pnictidohalides family with general formula M 4 A 2 X 3 (M = Cd, Hg; A = P, As, Sb; X = Cl, Br, I) and contains two independent As atoms on special positions with site symmetry -3 and two independent Cd atoms, of which one is on a special position with site symmetry -3. The Cd4As2Br3 structure consists of AsCd4 tetra­hedra sharing vertices with isolated As2Cd6 octa­hedra that contain As–As dumbbells in the centre of the octahedron. The Br atoms are located in the voids of this three-dimensional arrangement and bridge the different polyhedra through Cd⋯Br contacts. PMID:24764933

  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. (Z)-2-(3-hydroxy-4-methoxybenzylidene)-1-azabicyclo[2.2.2]octan-3-one.

    PubMed

    Sonar, Vijayakumar N; Parkin, Sean; Crooks, Peter A

    2003-11-01

    Crystals of the title compound, C(15)H(17)NO(3), were obtained from a condensation reaction of 3-hydroxy-4-methoxybenzaldehyde with 1-azabicyclo[2.2.2]octan-3-one and subsequent crystallization of the product from methanol. The title compound, containing a double bond that connects the azabicyclic ring system to the 3-hydroxy-4-methoxybenzylidene group, was obtained with Z geometry.

  5. 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.

  6. (3R,4S)-3,4-Isopropylidenedioxy-5-phenylsulfonylmethyl-3,4-dihydro-2H-pyrrole 1-oxide

    PubMed Central

    Flores, Mari Fe; Garcia, P.; M. Garrido, Narciso; Sanz, Francisca; Diez, David

    2011-01-01

    The title compound, C14H17NO5S, was prepared by oxidation of (2R,3S,4R)-2-phenyl­sulfonyl­methyl-1-hy­droxy-3,4-iso­pro­pyl­idene­dioxy­pyrrolidine. Its crystal structure confirms unequivocally its configuration. Two inter­molecular C—H⋯O inter­actions help to establish the packing. PMID:21754431

  7. Magnetic properties of Cr 2[Ni 2(CN) 4] 3

    NASA Astrophysics Data System (ADS)

    Juszczyk, S.; Johansson, C.; Hanson, M.; Małecki, G.

    1994-09-01

    We have studied the magnetic properties of Cr 2[Ni 2(CN) 4] 3 in the temperature range 4.2-260 K with the use of fields of up to 12 T. From the magnetization versus temperature curve we have obtained the Curie as well as the Curie-Weiss temperatures, the Curie constant and the effective magnetic moment in the paramagnetic state. From the magnetization curve at T = 10.4 K we have determined the high-field susceptibility. The data suggest that the Cr and Ni cations are magnetic and their sublattices are coupled antiferromagnetically. The properties of the compound are discussed in the framework of the mean field theory.

  8. K3Ga2(PO4)3 and Na3Ga(PO4)2.

    PubMed

    Beaurain, M; Astier, R; van der Lee, A; Armand, P

    2008-01-01

    The structures of tripotassium digallium tris(phosphate), K3Ga2(PO4)3, and trisodium gallium bis(phosphate), Na3Ga(PO4)2, have different irregular one-dimensional alkali ion-containing channels along the a axis of the orthorhombic and triclinic unit cells, respectively. The anionic subsystems consist of vortex-linked PO4 tetrahedra and GaO4 tetrahedra or GaO5 trigonal bipyramids in the first and second structure, respectively. PMID:18216425

  9. 5,4,3,2,...Thumbs Up!

    ERIC Educational Resources Information Center

    Brannon, Frank

    1997-01-01

    Presents activities for K-4 students that explore two areas of body mechanics--bones and joints--with an emphasis on the human hand. Relates knowledge of how the body functions to comparable examples in robotics such as the "hand" of the Canadarm of the space shuttle. Activities are geared for students in pairs. (AIM)

  10. 4-(4-bromophenyl)-2-methyl-1,3-thiazole.

    PubMed

    Rodríguez de Barbarín, Cecilia; Bernès, Sylvain; Sánchez-Viesca, Francisco; Berros, Martha

    2003-07-01

    In the structure of the title compound, C(10)H(8)BrNS, the dihedral angles between the planes of the thiazole and aryl rings, viz. 4.2 (6) and 7.5 (6) degrees for the two independent molecules, are consistent with insignificant molecular perturbation by the weak intermolecular contacts. The molecules are close to being related by a non-crystallographic inversion centre, with C-H.pi and pi-pi intermolecular interactions observed.

  11. Synthesis of substituted 2-pyridones and 4-aza-3-fluoridones

    SciTech Connect

    Prostakov, N.S.; Rani, S.S.; Mikhailova, N.M.; Shevtsov, V.K.; Sergeeva, N.D.

    1987-01-01

    Substituted N-methyl-2-pyridones and N-methyl-4-aza-3-fluoridones, a previously unknown group of heterocyclic compounds, were obtained by oxidation of 3-methyl-2-phenylpyridine, 3-methyl-2-phenyl-5-(3'-methyl-2'-phenylpyridin-6'-yl)pyridine iodomethylates, as well as of 4-aza-fluorenes substituted at the 9-position.

  12. Polymorphism in Bi2(SO4)3

    NASA Astrophysics Data System (ADS)

    Subban, Chinmayee V.; Rousse, Gwenaëlle; Courty, Matthieu; Barboux, Philippe; Tarascon, Jean-Marie

    2014-12-01

    A new polymorph of Bi2(SO4)3 was prepared by reaction of LiBiO2 with H2SO4 and its crystal structure was solved from X-ray powder diffraction. This new polymorph crystallizes in C2/c space group with lattice parameters a = 17.3383(3) Å, b = 6.77803(12) Å, c = 8.30978(13) Å, β = 101.4300(12)°. Bi2(SO4)3 presents a layered structure made of SO4 sulfate groups and signs of stereochemically active Bi3+ lone pairs. The new Bi2(SO4)3 absorbs water to form Bi2(H2O)2(SO4)2(OH)2 through an intermediate Bi2O(OH)2SO4 phase, and the transition is reversible when heated under vacuum.

  13. Photosynthesis of C3, C3-C4, and C4 grasses at glacial CO2.

    PubMed

    Pinto, Harshini; Sharwood, Robert E; Tissue, David T; Ghannoum, Oula

    2014-07-01

    Most physiology comparisons of C3 and C4 plants are made under current or elevated concentrations of atmospheric CO2 which do not reflect the low CO2 environment under which C4 photosynthesis has evolved. Accordingly, photosynthetic nitrogen (PNUE) and water (PWUE) use efficiency, and the activity of the photosynthetic carboxylases [Rubisco and phosphoenolpyruvate carboxylase (PEPC)] and decarboxylases [NADP-malic enzyme (NADP-ME) and phosphoenolpyruvate carboxykinase (PEP-CK)] were compared in eight C4 grasses with NAD-ME, PCK, and NADP-ME subtypes, one C3 grass, and one C3-C4 grass grown under ambient (400 μl l(-1)) and glacial (180 μl l(-1)) CO2. Glacial CO2 caused a smaller reduction of photosynthesis and a greater increase of stomatal conductance in C4 relative to C3 and C3-C4 species. Panicum bisulcatum (C3) acclimated to glacial [CO2] by doubling Rubisco activity, while Rubisco was unchanged in Panicum milioides (C3-C4), possibly due to its high leaf N and Rubisco contents. Glacial CO2 up-regulated Rubisco and PEPC activities in concert for several C4 grasses, while NADP-ME and PEP-CK activities were unchanged, reflecting the high control exerted by the carboxylases relative to the decarboxylases on the efficiency of C4 metabolism. Despite having larger stomatal conductance at glacial CO2, C4 species maintained greater PWUE and PNUE relative to C3-C4 and C3 species due to higher photosynthetic rates. Relative to other C4 subtypes, NAD-ME and PEP-CK grasses had the highest PWUE and PNUE, respectively; relative to C3, the C3-C4 grass had higher PWUE and similar PNUE at glacial CO2. Biomass accumulation was reduced by glacial CO2 in the C3 grass relative to the C3-C4 grass, while biomass was less reduced in NAD-ME grasses compared with NADP-ME and PCK grasses. Under glacial CO2, high resource use efficiency offers a key evolutionary advantage for the transition from C3 to C4 photosynthesis in water- and nutrient-limited environments.

  14. JAS3D v. 2.4

    SciTech Connect

    Heinstein, Martin; Blanford, Mark; Stone, Charles; & Key, Samuel

    2009-06-29

    JAS3D is a three-dimensional finite element program originally designed to solve Lagrangian quasistatic non-linear mechanics problems, and subsequently extended to include both implicit and explicit dynamics. A set of continuum equations describes the nonlinear mechanics involving large rotation and strain. Innovative multilevel nonlinear iterative methods are used to solve the equations. A wide variety of material constitutive models are available, and contact interface logic is implemented. Two Lagrangian uniform-strain elements are available: an eighth-node hexahedron for solids and a four-node quadrilateral for shells. Both use hourglass stiffness to control zero-energy modes. In addition, a version of the hexahedron is available with uniform pressure and a deviatoric response scalable from the mean response of the original element up to a fully-integrated response. Bodies under analysis may be loaded by surface pressures and concentrated forces, specified displacements, or body forces from gravity, steady-state transport, or thermal expansion.

  15. JAS3D v. 2.4

    2009-06-29

    JAS3D is a three-dimensional finite element program originally designed to solve Lagrangian quasistatic non-linear mechanics problems, and subsequently extended to include both implicit and explicit dynamics. A set of continuum equations describes the nonlinear mechanics involving large rotation and strain. Innovative multilevel nonlinear iterative methods are used to solve the equations. A wide variety of material constitutive models are available, and contact interface logic is implemented. Two Lagrangian uniform-strain elements are available: an eighth-node hexahedronmore » for solids and a four-node quadrilateral for shells. Both use hourglass stiffness to control zero-energy modes. In addition, a version of the hexahedron is available with uniform pressure and a deviatoric response scalable from the mean response of the original element up to a fully-integrated response. Bodies under analysis may be loaded by surface pressures and concentrated forces, specified displacements, or body forces from gravity, steady-state transport, or thermal expansion.« less

  16. Synthesis and Antibacterial Activity of 3-(Substituted)-2-(4-oxo-2-phenylquinazolin-3(4H)-ylamino)quinazolin-4(3H)-one

    PubMed Central

    Appani, Ramgopal; Bhukya, Baburao; Gangarapu, Kiran

    2016-01-01

    A series of novel 3-(substituted)-2-(substituted quinazolinylamino)quinazolin-4(3H)-ones were synthesized by the reaction of 3-(substituted)-2-hydrazino-quinazoline-4(3H)-ones with 2-phenyl-3,1-benzoxazin-4-one. The starting materials 3-(substituted)-2-hydrazino-quinazolin-4(3H)-ones were synthesized from various primary amines by a multistep synthesis. All the title compounds were tested for their antibacterial activity using ciprofloxacin as reference standard. Compounds 3-(4-fluorophenyl)-2-(4-oxo-2-phenylquinazolin-3(4H)-ylamino)quinazolin-4(3H)-one (9a) and 3-(4-chlorophenyl)-2-(4-oxo-2-phenylquinazolin-3(4H)-ylamino)quinazolin-4(3H)-one (9h) emerged as the most active compounds of the series. These compounds have shown most potent antibacterial activity against the tested organisms of Proteus vulgaris and Bacillus subtilis having zone of inhibition values of 1.1 cm and 1.4 cm for compound 9a 1.2 cm and 1.0 cm for compound 9h, respectively. PMID:27190676

  17. 10 CFR 960.4-2-3 - Rock characteristics.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 10 Energy 4 2010-01-01 2010-01-01 false Rock characteristics. 960.4-2-3 Section 960.4-2-3 Energy DEPARTMENT OF ENERGY GENERAL GUIDELINES FOR THE PRELIMINARY SCREENING OF POTENTIAL SITES FOR A NUCLEAR WASTE... environment and (2) the requirements set forth in 10 CFR 60.113 for radionuclide releases from the...

  18. Na(UO2)4(VO4)3

    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'.

  19. 40 CFR 721.5279 - 2,7-Naphthalenedisulfonic acid, 4-amino-3-[[42-amino-4-[(3-butoxy-2-hydroxypropyl)amino]phebyl...

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... Substances § 721.5279 2,7-Naphthalenedisulfonic acid, 4-amino-3- phebyl]azo]-3,3′-dimethyl -4-yl]azo]-5... reporting. (1) The chemical substance identified as 2,7-naphthalenedisulfonic acid, 4-amino-3- phebyl]azo]-3... 40 Protection of Environment 31 2014-07-01 2014-07-01 false 2,7-Naphthalenedisulfonic acid,...

  20. 40 CFR 721.5279 - 2,7-Naphthalenedisulfonic acid, 4-amino-3-[[42-amino-4-[(3-butoxy-2-hydroxypropyl)amino]phebyl...

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... Substances § 721.5279 2,7-Naphthalenedisulfonic acid, 4-amino-3- phebyl]azo]-3,3′-dimethyl -4-yl]azo]-5... reporting. (1) The chemical substance identified as 2,7-naphthalenedisulfonic acid, 4-amino-3- phebyl]azo]-3... 40 Protection of Environment 31 2011-07-01 2011-07-01 false 2,7-Naphthalenedisulfonic acid,...

  1. 40 CFR 721.5279 - 2,7-Naphthalenedisulfonic acid, 4-amino-3-[[42-amino-4-[(3-butoxy-2-hydroxypropyl)amino]phebyl...

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... Substances § 721.5279 2,7-Naphthalenedisulfonic acid, 4-amino-3- phebyl]azo]-3,3′-dimethyl -4-yl]azo]-5... reporting. (1) The chemical substance identified as 2,7-naphthalenedisulfonic acid, 4-amino-3- phebyl]azo]-3... 40 Protection of Environment 30 2010-07-01 2010-07-01 false 2,7-Naphthalenedisulfonic acid,...

  2. 40 CFR 721.5279 - 2,7-Naphthalenedisulfonic acid, 4-amino-3-[[42-amino-4-[(3-butoxy-2-hydroxypropyl)amino]phebyl...

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... Substances § 721.5279 2,7-Naphthalenedisulfonic acid, 4-amino-3- phebyl]azo]-3,3′-dimethyl -4-yl]azo]-5... reporting. (1) The chemical substance identified as 2,7-naphthalenedisulfonic acid, 4-amino-3- phebyl]azo]-3... 40 Protection of Environment 32 2012-07-01 2012-07-01 false 2,7-Naphthalenedisulfonic acid,...

  3. 40 CFR 721.5279 - 2,7-Naphthalenedisulfonic acid, 4-amino-3-[[42-amino-4-[(3-butoxy-2-hydroxypropyl)amino]phebyl...

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... Substances § 721.5279 2,7-Naphthalenedisulfonic acid, 4-amino-3- phebyl]azo]-3,3′-dimethyl -4-yl]azo]-5... reporting. (1) The chemical substance identified as 2,7-naphthalenedisulfonic acid, 4-amino-3- phebyl]azo]-3... 40 Protection of Environment 32 2013-07-01 2013-07-01 false 2,7-Naphthalenedisulfonic acid,...

  4. Synthesis of 2-vinyl-3,4,5-trichlorothiophene and 3,4,5-trichlorothenyl acrylates

    SciTech Connect

    Akopyan, A.N.; Saakyan, A.A.; Gavalyan, V.B.; Smbatyan, A.G.; Darbinyan, E.G.

    1988-12-20

    Preparative methods were developed for the production of 2-vinyl-3,4,5-trichlorothiophene from 2-chloromethyl-3,4,5-trichlorothiophene by the Wittig reaction of a two-phase system and by catalytic dehydration of 2-(/alpha/-hydroxyethyl)-3,4,5-trichlorothiophene. In reaction with an aqueous solution of formaldehyde in the two-phase water-chloroform system in the presence of sodium carbonate 3,4,5-trichloroenyltrihenylphosphonoium chloride gives vinylthiophene (I) with an almost quantitative yield (93-95%). The process takes place under mild conditions (40/degree/C) and without a specially added phase-transfer catalyst, since the role of latter is evidently played by the phosphonium salt itself. 2-(/alpha/-Hydroxylethyl)-3,4,5-trichlorothiophene is formed by the reduction of the ketone (III) with sodium borohydride in methanol at 40/degree/C with a yield of 87%. The dehydration of the alcohol takes place at 180-200/degree/C in the presence of potassium bisulfate. The methods developed for the production of 2-vinylthiophene can be recommended as preparative methods on account of their simplicity, mild conditions, and high yields.

  5. 3-Benzyl-2-(4-fluorophenyl)-1,3-thiazolidin-4-one.

    PubMed

    Gutiérrez, Alexander; Insuasty, Braulio; Cobo, Justo; Glidewell, Christopher

    2011-01-01

    The title compound, C(16)H(14)FNOS, crystallizes with Z' = 2 in the space group P2(1)/c. In one of the two independent molecules, the heterocyclic ring is effectively planar, but in the other molecule this ring adopts an envelope conformation. The molecules are weakly linked by two C-H···O hydrogen bonds to form C(2)(2)(14) chains. Comparisons are made with some symmetrically substituted 2-aryl-3-benzyl-1,3-thiazolidin-4-ones.

  6. 4 CFR 3.2 - Oath of office.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 4 Accounts 1 2010-01-01 2010-01-01 false Oath of office. 3.2 Section 3.2 Accounts GOVERNMENT ACCOUNTABILITY OFFICE PERSONNEL SYSTEM EMPLOYMENT § 3.2 Oath of office. The provisions of subchapter II of... Government Accountability Office employees....

  7. 4 CFR 2.3 - GAO Personnel Appeals Board.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 4 Accounts 1 2010-01-01 2010-01-01 false GAO Personnel Appeals Board. 2.3 Section 2.3 Accounts GOVERNMENT ACCOUNTABILITY OFFICE PERSONNEL SYSTEM PURPOSE AND GENERAL PROVISION § 2.3 GAO Personnel Appeals Board. The Government Accountability Office Personnel Appeals Board is established by 31 U.S.C....

  8. Na3Al(AsO4)2

    PubMed Central

    Fakhar Bourguiba, Noura; Zid, Mohamed Faouzi; Driss, Ahmed

    2013-01-01

    The structure of the title compound tris­odium aluminium bis­(arsenate), Na3Al(AsO4)2, is built up from AlO4 and AsO4 corner-sharing tetra­hedra, forming an undulating two-dimensional framework parallel to (100). The layers are constituted of large Al6As6O36 rings made up from six AlO4 and AsO4 tetra­hedra in which two sodium cations are situated, the third sodium cation being located in the inter­layer space. The structural relationships between the title compound and Na3Fe(PO4)2, NaAlCo(PO4)2 and Al5Co3(PO4)8 are discussed. PMID:23424394

  9. 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

  10. 21 CFR 73.3122 - 4-[(2,4-dimethylphenyl)azo]-2,4-dihydro-5-methyl-2-phenyl-3H-pyrazol-3-one.

    Code of Federal Regulations, 2013 CFR

    2013-04-01

    ... 21 Food and Drugs 1 2013-04-01 2013-04-01 false 4- -2,4-dihydro-5-methyl-2-phenyl-3H-pyrazol-3-one. 73.3122 Section 73.3122 Food and Drugs FOOD AND DRUG ADMINISTRATION, DEPARTMENT OF HEALTH AND HUMAN SERVICES GENERAL LISTING OF COLOR ADDITIVES EXEMPT FROM CERTIFICATION Medical Devices § 73.3122 4-...

  11. 21 CFR 73.3122 - 4-[(2,4-dimethylphenyl)azo]-2,4-dihydro-5-methyl-2-phenyl-3H-pyrazol-3-one.

    Code of Federal Regulations, 2012 CFR

    2012-04-01

    ... 21 Food and Drugs 1 2012-04-01 2012-04-01 false 4- -2,4-dihydro-5-methyl-2-phenyl-3H-pyrazol-3-one. 73.3122 Section 73.3122 Food and Drugs FOOD AND DRUG ADMINISTRATION, DEPARTMENT OF HEALTH AND HUMAN SERVICES GENERAL LISTING OF COLOR ADDITIVES EXEMPT FROM CERTIFICATION Medical Devices § 73.3122 4-...

  12. 21 CFR 73.3122 - 4-[(2,4-dimethylphenyl)azo]-2,4-dihydro-5-methyl-2-phenyl-3H-pyrazol-3-one.

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ... 21 Food and Drugs 1 2010-04-01 2010-04-01 false 4- -2,4-dihydro-5-methyl-2-phenyl-3H-pyrazol-3-one. 73.3122 Section 73.3122 Food and Drugs FOOD AND DRUG ADMINISTRATION, DEPARTMENT OF HEALTH AND HUMAN SERVICES GENERAL LISTING OF COLOR ADDITIVES EXEMPT FROM CERTIFICATION Medical Devices § 73.3122 4-...

  13. 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

  14. Experimental investigation of the absolute enthalpies of formation of 2,3-, 2,4-, and 3,4-pyridynes.

    PubMed

    Rau, Nathan J; Wenthold, Paul G

    2011-09-22

    The absolute enthalpies of formation of 3,4-, 2,3-, and/or 2,4-didehydropyridines (3,4-, 2,3- and 2,4-pyridynes) have been determined by using energy-resolved collision-induced dissociation of deprotonated 2- and 3-chloropyridines. Bracketing experiments find the gas-phase acidities of 2- and 3-chloropyridines to be 383 ± 2 and 378 ± 2 kcal/mol, respectively. Whereas deprotonation of 3-chloropyridine leads to formation of a single ion isomer, deprotonation of the 2-chloro isomer results in a nearly 60:40 mixture of regioisomers. The enthalpy of formation of 3,4-pyridyne is measured to be 121 ± 3 kcal/mol by using the chloride dissociation energy for deprotonated 3-chloropyridine. The structure of the product formed upon dissociation of the ion from 2-chloropyridine cannot be unequivocally assigned because of the isomeric mixture of reactant ions and the fact that the potential neutral products (2,3-pyridyne and 2,4-pyridyne) are predicted by high level spin-flip coupled-cluster calculations to be nearly the same in energy. Consequently, the enthalpies of formation for both neutral products are assigned to be 130 ± 3 kcal/mol. Comparison of the enthalpies of dehydrogenation of benzene and pyridine indicates that the nitrogen in the pyridine ring does not have any effect on the stability of the aryne triple bond in 3,4-pyridyne, destabilizes the aryne triple bond in 2,3-pyridyne, and stabilizes the 1,3-interaction in 2,4-pyridyne compared to that in m-benzyne. Natural bond order calculations show that the effects on the 2,3- and 2,4-pyridynes result from polarization of the electrons caused by interaction with the lone pair. The polarization in 2,4-pyridyne is stabilizing because it creates a 1,2-interaction between the nitrogen and dehydrocarbons that is stronger than the 1,3-interaction between the dehydrocarbons. PMID:21812461

  15. The first 1-alkyl-3-perfluoroalkyl-4,5- dimethyl-1,2,4-triazolium salts.

    PubMed

    Xue, Hong; Twamley, Brendan; Shreeve, Jean'ne M

    2004-02-20

    Syntheses of quaternary 1-alkyl-3-perfluoroalkyl-4,5-dimethyl-1,2,4-triazolium iodides have led to a variety of new quaternary salts via metathesis reactions. 1,4,5-Trimethyl-3-trifluoro-methyl-1,2,4-triazolium iodide (6) with LiN(SO(2)CF(3))(2), KSO(3)CF(3), AgClO(4), AgBF(4); 1-(3-fluoropropyl)-3-trifluoromethyl-4,5-dimethyl-1,2,4-triazolium iodide (7) with LiN(SO(2)CF(3))(2); and 1,4,5-trimethyl-3-perfluorooctyl-1,2,4-triazolium iodide (8) with LiN(SO(2)CF(3))(2), AgClO(4), AgBF(4) gave excellent yields of new thermally stable and relatively low melting quaternary salts. The structure of 1,4,5-trimethyl-3-perfluorooctyl-1,2,4-triazolium tetrafluoroborate (11c) was confirmed by single-crystal X-ray analysis. Although the molecular weight of 11c (cation) is 3-fold greater than that of the 3-trifluoromethyl derivative 9d, its melting point is 32 degrees C lower.

  16. 34. DETAILS OF CAISSON FOR PIERS 2, 3, 4 AND ...

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

    34. DETAILS OF CAISSON FOR PIERS 2, 3, 4 AND 5 TO BE BUILT ON SOIL OVERBURDEN - East Bloomsburg Bridge, Spanning Susquehanna River at Pennsylvania Route 487 (Legislative Route 283), Bloomsburg, Columbia County, PA

  17. Gadolinium scandium germanide, Gd2Sc3Ge4

    SciTech Connect

    Misra, S.; Miller, G.

    2009-02-26

    Gd{sub 2}Sc{sub 3}Ge{sub 4} adopts the orthorhombic Pu{sub 5}Rh{sub 4}-type structure. The crystal structure contains six sites in the asymmetric unit: two sites are statistically occupied by rare-earth atoms with Gd:Sc ratios of 0.967 (4):0.033 (4) and 0.031 (3):0.969 (3), one site (.m. symmetry) is occupied by Sc atoms, and three distinct sites (two of which with .m. symmetry) are occupied by Ge atoms. The rare-earth atoms form two-dimensional slabs with Ge atoms occupying the trigonal-prismatic voids.

  18. Platelet activating factor antagonist design. 2. X-ray structure of dimethyl 2,3,4,5-tetrahydro-5 beta-(3,4-methylenedioxyphenyl)-2-oxo-3 beta-(3,4,5-trimethoxybenzoyl)-3 alpha,4 alpha-furandicarboxylate.

    PubMed

    Peterson, J R; Do, H D; Rogers, R D

    1989-07-15

    C25H24O12, Mr = 516.46, triclinic, P-1, a = 8.780 (3), b = 11.298 (4), c = 13.271 (6) A, alpha = 71.77 (4), beta = 70.31 (3), gamma = 72.66 (3) degrees, V = 1189 A3, Z = 2, Dx = 1.44 g cm-3, lambda (Mo K alpha) = 0.71073 A, mu = 0.74 cm-1, F(000) = 540, T = 293 K, final R = 0.046 for 2495 observed [Fo greater than or equal to 5 sigma (Fo)] reflections. The observed structure reveals a trans disposition for the methoxycarbonyl and aryl substituents at positions 4 and 5 of the heterocycle and a cis-3,4-bis(methoxycarbonyl) relationship. There is no crystallographically imposed symmetry. Several intermolecular van der Waals interactions occur in the cell lattice of this compound. PMID:2610989

  19. Platelet activating factor antagonist design. 2. X-ray structure of dimethyl 2,3,4,5-tetrahydro-5 beta-(3,4-methylenedioxyphenyl)-2-oxo-3 beta-(3,4,5-trimethoxybenzoyl)-3 alpha,4 alpha-furandicarboxylate.

    PubMed

    Peterson, J R; Do, H D; Rogers, R D

    1989-07-15

    C25H24O12, Mr = 516.46, triclinic, P-1, a = 8.780 (3), b = 11.298 (4), c = 13.271 (6) A, alpha = 71.77 (4), beta = 70.31 (3), gamma = 72.66 (3) degrees, V = 1189 A3, Z = 2, Dx = 1.44 g cm-3, lambda (Mo K alpha) = 0.71073 A, mu = 0.74 cm-1, F(000) = 540, T = 293 K, final R = 0.046 for 2495 observed [Fo greater than or equal to 5 sigma (Fo)] reflections. The observed structure reveals a trans disposition for the methoxycarbonyl and aryl substituents at positions 4 and 5 of the heterocycle and a cis-3,4-bis(methoxycarbonyl) relationship. There is no crystallographically imposed symmetry. Several intermolecular van der Waals interactions occur in the cell lattice of this compound.

  20. Method for preparation of 7-hydroxy-1,2,3,4-tetrahydroquinoline from 1,2,3,4-tetrahydroquinoline

    DOEpatents

    Field, G.; Hammond, P.R.

    1994-02-01

    Methods for the efficient preparation of 7-hydroxy-1,2,3,4-tetrahydroquinoline include a first method in which the acylation of m-aminophenol obtains a lactam which is reduced to give the desired quinoline and a second method in which tetrahydroquinoline is nitrated and hydrogenated and then hydrolyzed to obtain the desire quinoline. 7-hydroxy-1,2,3,4-tetrahydroquinoline is used in the efficient synthesis of four lasing dyes of the rhodamine class.

  1. 2. Building 3 north elevation showing stack, Building 4 on ...

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

    2. Building 3 north elevation showing stack, Building 4 on right, Building 15 with steel water tower and hopper behind. View looking SSW. - John & James Dobson Carpet Mill (West Parcel), Building No. 3, 4041-4055 Ridge Avenue, Philadelphia, Philadelphia County, PA

  2. Comparative study of the Mn4+2E → 4A2 luminescence in isostructural RE2Sn2O7:Mn4+ pyrochlores (RE3+ = Y3+, Lu3+ or Gd3+)

    NASA Astrophysics Data System (ADS)

    Senden, Tim; Broers, Fréderique T. H.; Meijerink, Andries

    2016-10-01

    Red emitting Mn4+-doped crystalline materials have potential for application in light emitting devices and therefore it is important to understand how the optical properties of Mn4+ are influenced by the host lattice the Mn4+ ions are situated in. In this work we investigate the effect of the host cations in the second coordination sphere on the Mn4+ emission by studying the luminescence of Mn4+ ions doped into three isostructural rare earth (RE) stannate RE2Sn2O7 pyrochlores (RE3+ = Y3+, Lu3+ or Gd3+). It is found that the energies of the Mn4+4T1 and 4T2 states significantly increase with decreasing Mn4+-O2- distance, whereas the energy of the 2E level shows a small shift to higher energies from RE3+ = Gd3+ to Lu3+ to Y3+. The observed trend for the 2E level energy is not related to the size of the RE3+ ion and is not in line with theoretical calculations reported previously. Low temperature emission spectra of the RE2Sn2O7:Mn4+ phosphors reveal that only asymmetrical vibronic modes couple to the 2E → 4A2 transition and furthermore show there is significant and unexpected local disorder for Mn4+ in Gd2Sn2O7 that is not observed for Mn4+ in the other hosts. Photoluminescence decay measurements demonstrate that the luminescence of RE2Sn2O7:Mn4+ is strongly quenched below room temperature which is assigned to non-radiative relaxation via a low-lying O2- → Mn4+ charge-transfer state.

  3. 10 CFR 960.3-2-2-4 - The environmental assessment.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 10 Energy 4 2010-01-01 2010-01-01 false The environmental assessment. 960.3-2-2-4 Section 960.3-2-2-4 Energy DEPARTMENT OF ENERGY GENERAL GUIDELINES FOR THE PRELIMINARY SCREENING OF POTENTIAL SITES FOR A NUCLEAR WASTE REPOSITORY Implementation Guidelines § 960.3-2-2-4 The environmental...

  4. 10 CFR 960.3-2-2-4 - The environmental assessment.

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... 10 Energy 4 2013-01-01 2013-01-01 false The environmental assessment. 960.3-2-2-4 Section 960.3-2-2-4 Energy DEPARTMENT OF ENERGY GENERAL GUIDELINES FOR THE PRELIMINARY SCREENING OF POTENTIAL SITES FOR A NUCLEAR WASTE REPOSITORY Implementation Guidelines § 960.3-2-2-4 The environmental...

  5. 10 CFR 960.3-2-2-4 - The environmental assessment.

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... 10 Energy 4 2014-01-01 2014-01-01 false The environmental assessment. 960.3-2-2-4 Section 960.3-2-2-4 Energy DEPARTMENT OF ENERGY GENERAL GUIDELINES FOR THE PRELIMINARY SCREENING OF POTENTIAL SITES FOR A NUCLEAR WASTE REPOSITORY Implementation Guidelines § 960.3-2-2-4 The environmental...

  6. 10 CFR 960.3-2-2-4 - The environmental assessment.

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... 10 Energy 4 2012-01-01 2012-01-01 false The environmental assessment. 960.3-2-2-4 Section 960.3-2-2-4 Energy DEPARTMENT OF ENERGY GENERAL GUIDELINES FOR THE PRELIMINARY SCREENING OF POTENTIAL SITES FOR A NUCLEAR WASTE REPOSITORY Implementation Guidelines § 960.3-2-2-4 The environmental...

  7. 10 CFR 960.3-2-2-4 - The environmental assessment.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... 10 Energy 4 2011-01-01 2011-01-01 false The environmental assessment. 960.3-2-2-4 Section 960.3-2-2-4 Energy DEPARTMENT OF ENERGY GENERAL GUIDELINES FOR THE PRELIMINARY SCREENING OF POTENTIAL SITES FOR A NUCLEAR WASTE REPOSITORY Implementation Guidelines § 960.3-2-2-4 The environmental...

  8. 13. PRATT STREET BULKHEAD: SECTIONS 2, 3, 4, 5, AND ...

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

    13. PRATT STREET BULKHEAD: SECTIONS 2, 3, 4, 5, AND 6, DRAWER 10, PLAN NO. 1, 1 IN. = 15 FT. AND 1/2 IN. = 1 FT., APRIL 25, 1906, DRAWING SHOWS DESIGN FOR PRATT STREET BULKHEAD BETWEEN PIERS - Baltimore Inner Harbor, Pier 5, South of Pratt Street between Market Place & Concord Street, Baltimore, Independent City, MD

  9. The Vapor Pressure of 1-(2,2,3,3-Tetrafluoropropoxy)-3-(4-sec-butylphenoxy)-2-prop anol

    SciTech Connect

    Steele, W.V.

    2002-01-29

    The vapor pressure of the compound 1-(2,2,3,3-tetrafluoropropoxy)-3-(4-sec-butylphenoxy)-2-propanol was measured over the temperature range 62 to 92 C using a Knudsen effusion technique. This compound, known as Cs-7SB, is the modifier component in the caustic-side solvent extraction process solvent. The vapor pressure is related to temperature by the equation ln(p/Pa) = (32.202 {+-} 0.265) - (12154 {+-} 93)/T, where p is the pressure, expressed in pascals; Pa is the reference pressure of 1 pascal; and T is the temperature, expressed in degrees kelvin. The derived heat of vaporization is 101.1 {+-} 0.8{sup kJ{center_dot}mol{sup 1} at 351 K. Because the vapor pressures over the temperature range of 15 to 50 C were lower than the design capabilities of the Knudsen effusion apparatus, the vapor pressures at these temperature limits were obtained by extrapolation. The estimated values are 4.6 {+-} 0.3E-05 (3.5 {+-} 0.2E-07 mm Hg) and 4.5 {+-} 0.1E-03 Pa (3.4 {+-} 0.1E-05 mm Hg) for 15 C and 50 C, respectively.

  10. Indiana Reading List. [Levels 1, 2, 3, and 4].

    ERIC Educational Resources Information Center

    Indiana State Dept. of Education, Indianapolis.

    This reading list is designed as a companion piece to Indiana's Academic Standards in English/Language Arts and is organized on four levels: Level 1, Grades K-2; Level 2, Grades 3-5; Level 3, Grades 6-8; and Level 4, Grades 9-12. It contains titles and authors for approximately 800 works. The Level 1 Reading List contains these sections: fiction…

  11. 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.

  12. Structure and Properties of [(CH2OH)3CNH3]H2AsO4

    NASA Astrophysics Data System (ADS)

    Waśkowska, A.; Dacko, S.; Czapla, Z.

    2003-12-01

    Crystals of [(CH2OH)3CNH3]H2AsO4 have been grown, and X-ray diffraction analysis has shown them to be monoclinic, with space group P21. A three-dimensional network of hydrogen bonds of the type O-H. . . O and N-H. . . O forms strong cation-cation and cation-anion linkages. Stabilizing the structure, they create favourable conditions in the crystal to be polar. The temperature dependent behaviour of the dielectric permittivity, measured along three crystal axes in the range 100 - 300 K, did not show any evidence for a phase transition, while the pyroelectric properties of the crystal confirmed the lack of a centre of symmetry. These polar features locate [(CH2OH)3CNH3]H2AsO4 among the materials applicable to electrooptics and for the second harmonic generation.

  13. Electron Excitation Cross Sections for the S// Transitions 3s(sup 2)3p(sup 3) (sup 4)s(deg) (leads to)3s(sup 2)3p(sup 3) (sup 2)D(deg), (sup 2)p(deg) and 3s3p(sup 4) (sup 4)p

    NASA Technical Reports Server (NTRS)

    Liao, C.; Smith, S. J.; Hitz, D.; Chutjian, A.; Tayal, S. S.

    1996-01-01

    Experimental and theoretical collisional excitation cross sections are reported for the transitions 3s(sup 2)3p(sup 3) (sup 4)s(deg) (leads to)3s(sup 2)3p(sup 3)(sup 2)D(deg), (sup 2)p(deg) and 3s3p(sup 4) (sup 4)p in s//.

  14. Pyrido[4,3-e][1,2,4]triazolo[4,3-a]pyrazines as Selective, Brain Penetrant Phosphodiesterase 2 (PDE2) Inhibitors

    PubMed Central

    2015-01-01

    A novel series of pyrido[4,3-e][1,2,4]triazolo[4,3-a]pyrazines is reported as potent PDE2/PDE10 inhibitors with drug-like properties. Selectivity for PDE2 was obtained by introducing a linear, lipophilic moiety on the meta-position of the phenyl ring pending from the triazole. The SAR and protein flexibility were explored with free energy perturbation calculations. Rat pharmacokinetic data and in vivo receptor occupancy data are given for two representative compounds 6 and 12. PMID:25815146

  15. A Reappraisal of the 4/3/2 Activity

    ERIC Educational Resources Information Center

    Boers, Frank

    2014-01-01

    In the 4/3/2 activity learners deliver the same talk three times under increasing time pressure. The activity is intended first and foremost to foster fluency, but accuracy and complexity have also been said to benefit from this activity. The present study investigates whether immediate repetition of monologues under increasing time pressure…

  16. Palladium catalyzed C3-arylation of 4-hydroxy-2-pyridones.

    PubMed

    Anagnostaki, Elissavet E; Fotiadou, Anna D; Demertzidou, Vera; Zografos, Alexandros L

    2014-07-01

    The direct arylation of N-substituted-4-hydroxy-2-pyridones with aryl boronic acids has been achieved under palladium catalysis. The mild reaction conditions applied in this method and the use of a conventional catalytic system offer an attractive protocol for the efficient synthesis of a variety of 3-arylated products.

  17. Fragrance material review on 4-phenyl-3-buten-2-ol.

    PubMed

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

    2012-09-01

    A toxicologic and dermatologic review of 4-phenyl-3-buten-2-ol when used as a fragrance ingredient is presented. 4-Phenyl-3-buten-2-ol is a member of the fragrance structural group Aryl Alkyl Alcohols and is a secondary alcohol. The AAAs are a structurally diverse class of fragrance ingredients that includes primary, secondary, and tertiary alkyl alcohols covalently bonded to an aryl (Ar) group, which may be either a substituted or unsubstituted benzene ring. The common structural element for the AAA fragrance ingredients is an alcohol group -C-(R1)(R2)OH and generically the AAA fragrances can be represented as an Ar-C-(R1)(R2)OH or Ar-Alkyl-C-(R1)(R2)OH group. 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 4-phenyl-3-buten-2-ol were evaluated then summarized and includes physical properties, and genotoxicity data. A safety assessment of the entire Aryl Alkyl Alcohols 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 Aryl Alkyl Alcohols in fragrances.

  18. DFT study of [2.2]-, [3.3]-, and [4.4]paracyclophanes: strain energy, conformations, and rotational barriers.

    PubMed

    Bachrach, Steven M

    2011-03-24

    The three smallest symmetrical paracyclophanes, having tethers with two, three, or four methylene groups, have been examined with four density functional methods (B3LYP, M06-2x, B97-D, ωB97X-D). The geometries predicted by functionals accounting for medium-range correlation or long-range exchange and/or dispersion are in close agreement with experiment. In addition, these methods provide similar estimates of the strain energy of the paracylcophanes, which decrease with increasing tether length. [4.4]Paracyclophane is nearly strain-free, reflecting the small out-of-plane distortion of its phenyl rings. Lastly, the barrier for interconversion of the conformers of [3.3]paracylcophane is computed in close agreement with experiment, and an estimate for phenyl rotation in [4.4]paracyclophane of about 19 kcal mol(-1) is predicted by the DFT methods employed.

  19. Common Building Motifs in Ba2Fe3(PO4)4·2H2O, BaFe3(PO4)3, and Na3Fe3(PO4)4: Labile Fe(2+)/Fe(3+) Ordering and Charge-Dependent Magnetism.

    PubMed

    David, Rénald; Pautrat, Alain; Kabbour, Houria; Mentré, Olivier

    2016-05-01

    Two new mixed-valence Fe(2/3+) barium phosphates have been synthesized in hydrothermal conditions and characterized: Ba2Fe(2.66+)3(PO4)4·2H2O (compound 1, ratio Fe(3+)/Fe(2+) = 2:1, orthorhombic space group Pbca, a = 6.71240(10) Å, b = 10.6077(2) Å, c = 20.9975(5) Å, R1 = 3.39%) and BaFe(2.33+)3(PO4)3 (compound 2, ratio Fe(3+)/Fe(2+) = 1:2, orthorhombic, space group Imma with a = 10.5236(3) Å, b = 13.4454(4) Å, c = 6.6411(2) Å, R1 = 1.63%). 1 has a two-dimensional crystal structure built of [Fe(2.5+)2Fe(3+)1(PO4)4](4-) layers with charge segregation on two individual Fe crystal sites, in contrast to the single valence on these two sites found in similar layers of Na3Fe(3+)3(PO4)4. The crystal structure of 2 is formed of the same layers but condensed into a 3D [Fe(2+)2Fe(3+)1(PO4)3](2-) framework. The complete Fe(2+) vs Fe(3+) charge ordering on the two available sites differs from what was found in the two previous cases and denotes a remarkable charge adaptability of the common elementary units. Compared to the antiferromagnetic Na3Fe(3+)3(PO4)4 the partial iron reduction into Fe(2+) is responsible for strong ferromagnetic components along the c-easy axis for both 1 and 2. Additionally 1 shows multiple magnetization steps in the perpendicular direction, giving raise to atypical anisotropic magnetism into a complex magnetic phase diagram.

  20. The system K2Mg2(SO4)3 (langbeinite)-K2Ca2(SO4)3 (calcium-langbeinite)

    USGS Publications Warehouse

    Morey, G.W.; Rowe, J.J.; Fournier, R.O.

    1964-01-01

    The join between the compositions K2Mg2(SO4)3 and K2Ca2(SO4)3 was studied by means of high-temperature equilibrium quenching techniques and by means of a heating stage mounted on an X-ray diffractometer. Complete solid solution exists in the system, but at 25??C members of the solid solution series are isometric only in the composition range 0-73??5 wt. per cent K2Ca2(SO4)3. At compositions richer in K2Ca2(SO4)3 than 73??5 wt. per cent, members of the series are optically biaxial. At higher temperatures members of the solid solution series are isometric at successively more calcium-rich compositions and pure K2Ca2(SO4)3 is isometric above about 200 ?? 2??C. The system is not binary, as mixtures richer in K2Ca2(SO4)3 than 42 wt. per cent decompose with the formation of liquid and CaSO4. ?? 1964.

  1. HAER DEL,3MILF.V,2 (sheet 4 of 4) Mispillion Lighthouse, South ...

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

    HAER DEL,3-MILF.V,2- (sheet 4 of 4) - Mispillion Lighthouse, South bank of Mispillion River at its confluence with Delaware River at northeast end of County Road 203, 7 miles east of Milford, Milford, Sussex County, DE

  2. Discovery of Antibiotic (E)-3-(3-Carboxyphenyl)-2-(4-cyanostyryl)quinazolin-4(3H)-one

    PubMed Central

    Bouley, Renee; Kumarasiri, Malika; Peng, Zhihong; Otero, Lisandro H.; Song, Wei; Suckow, Mark A.; Schroeder, Valerie A.; Wolter, William R.; Lastochkin, Elena; Antunes, Nuno T.; Pi, Hualiang; Vakulenko, Sergei; Hermoso, Juan A.; Chang, Mayland; Mobashery, Shahriar

    2015-01-01

    In the face of the clinical challenge posed by resistant bacteria, the present needs for novel classes of antibiotics are genuine. In silico docking and screening, followed by chemical synthesis of a library of quinazolinones, led to the discovery of (E)-3-(3-carboxyphenyl)-2-(4-cyanostyryl)quinazolin-4(3H)-one (compound 2) as an antibiotic effective in vivo against methicillin-resistant Staphylococcus aureus (MRSA). This antibiotic impairs cell-wall biosynthesis as documented by functional assays, showing binding of 2 to penicillin-binding protein (PBP) 2a. We document that the antibiotic also inhibits PBP1 of S. aureus, indicating a broad targeting of structurally similar PBPs by this antibiotic. This class of antibiotics holds promise in fighting MRSA infections. PMID:25629446

  3. Neutron diffraction studies of the Na-ion battery electrode materials NaCoCr2(PO4)3, NaNiCr2(PO4)3, and Na2Ni2Cr(PO4)3

    NASA Astrophysics Data System (ADS)

    Yahia, H. Ben; Essehli, R.; Avdeev, M.; Park, J.-B.; Sun, Y.-K.; Al-Maadeed, M. A.; Belharouak, I.

    2016-06-01

    The new compounds NaCoCr2(PO4)3, NaNiCr2(PO4)3, and Na2Ni2Cr(PO4)3 were synthesized by sol-gel method and their crystal structures were determined by using neutron powder diffraction data. These compounds were characterized by galvanometric cycling and cyclic voltammetry. NaCoCr2(PO4)3, NaNiCr2(PO4)3, and Na2Ni2Cr(PO4)3 crystallize with a stuffed α-CrPO4-type structure. The structure consists of a 3D-framework made of octahedra and tetrahedra that are sharing corners and/or edges generating channels along [100] and [010], in which the sodium atoms are located. Of significance, in the structures of NaNiCr2(PO4)3, and Na2Ni2Cr(PO4)3 a statistical disorder Ni2+/Cr3+ was observed on both the 8g and 4a atomic positions, whereas in NaCoCr2(PO4)3 the statistical disorder Co2+/Cr3+ was only observed on the 8g atomic position. When tested as negative electrode materials, NaCoCr2(PO4)3, NaNiCr2(PO4)3, and Na2Ni2Cr(PO4)3 delivered specific capacities of 352, 385, and 368 mA h g-1, respectively, which attests to the electrochemical activity of sodium in these compounds.

  4. K3B3O4(OH)4·2H2O: A UV Nonlinear Optical Crystal with Isolated [B3O4(OH)4](3-) Anion Groups.

    PubMed

    Liu, Qiong; Zhang, Xiangyu; Yang, Zhihua; Zhang, Fangfang; Liu, Lili; Han, Jian; Li, Zhi; Pan, Shilie

    2016-09-01

    A potential ultraviolet (UV) nonlinear optical (NLO) material, K3B3O4(OH)4·2H2O, was successfully synthesized by hydrothermal methods. The compound crystallizes into the Cmc21 space group and exhibits isolated [B3O4(OH)4](3-) anion groups connected by O-H···O hydrogen bonds. The UV-vis diffuse reflectance spectrum shows that K3B3O4(OH)4·2H2O has a wide transparency range with an absorption edge below 190 nm. Powder second harmonic generation (SHG) measurements using 1064 nm radiation revealed a moderate efficiency, 0.8 × KDP. Additional particle size vs SHG efficiency measurements indicate that K3B3O4(OH)4·2H2O is type I phase-matchable. Our calculated results show that the borate groups as well as the waters of hydration determine the NLO properties of K3B3O4(OH)4·2H2O.

  5. K3B3O4(OH)4·2H2O: A UV Nonlinear Optical Crystal with Isolated [B3O4(OH)4](3-) Anion Groups.

    PubMed

    Liu, Qiong; Zhang, Xiangyu; Yang, Zhihua; Zhang, Fangfang; Liu, Lili; Han, Jian; Li, Zhi; Pan, Shilie

    2016-09-01

    A potential ultraviolet (UV) nonlinear optical (NLO) material, K3B3O4(OH)4·2H2O, was successfully synthesized by hydrothermal methods. The compound crystallizes into the Cmc21 space group and exhibits isolated [B3O4(OH)4](3-) anion groups connected by O-H···O hydrogen bonds. The UV-vis diffuse reflectance spectrum shows that K3B3O4(OH)4·2H2O has a wide transparency range with an absorption edge below 190 nm. Powder second harmonic generation (SHG) measurements using 1064 nm radiation revealed a moderate efficiency, 0.8 × KDP. Additional particle size vs SHG efficiency measurements indicate that K3B3O4(OH)4·2H2O is type I phase-matchable. Our calculated results show that the borate groups as well as the waters of hydration determine the NLO properties of K3B3O4(OH)4·2H2O. PMID:27504674

  6. Fe2O3/Co3O4 composite nanoparticle ethanol sensor

    NASA Astrophysics Data System (ADS)

    Mirzaei, Ali; Park, Sunghoon; Sun, Gun-Joo; Kheel, Hyejoon; Lee, Chongmu; Lee, Sangmin

    2016-08-01

    In this study Fe2O3/Co3O4 nanocomposites were synthesized by using a simple hydrothermal route. The X-ray diffraction analysis results showed that the synthesized powders were pure and nanocrystalline in nature. Moreover, scanning electron microscopy revealed that Fe2O3 nanoparticles had spherical shapes while Co3O4 particles had a rod-like morphology. The ethanol sensing properties of Fe2O3/Co3O4 nanocomposites were examined and compared with those of pristine Fe2O3 nanoparticles. The gas sensing properties of Fe2O3/Co3O4 nanocomposites were shown to be superior to those of pristine Fe2O3 nanoparticles and for all concentrations of ethanol, the response of the nanocomposite sensor was shown to be higher than that of the pristine Fe2O3 nanoparticle sensor. In detail, the response of the Fe2O3/Co3O4 nanocomposite sensor to 200 ppm of ethanol at 300 °C was about 3 times higher than that of pristine sensor. Also, in general, the response and recovery times of the Fe2O3/Co3O4 nanocomposite sensor were shorter than those of the pristine one. The improved sensing characteristics of the Fe2O3/Co3O4 sensor were attributed to a combination of several effects: the formation of a potential barrier at the Fe2O3-Co3O4 interface, the enhanced modulation of the conduction channel width accompanying the adsorption and desorption of ethanol gas, the catalytic activity of Co3O4 for the oxidation of ethanol, the stronger oxygen adsorption of p-type Co3O4, and the formation of preferential adsorption sites.

  7. Molecular and Electronic Structure of Re2Br4(PMe3)4.

    PubMed

    Johnstone, Erik V; Poineau, Frederic; Todorova, Tanya K; Forster, Paul M; Sørensen, Lasse K; Fdez Galván, Ignacio; Lindh, Roland; Czerwinski, Kenneth R; Sattelberger, Alfred P

    2016-07-18

    The dinuclear rhenium(II) complex Re2Br4(PMe3)4 was prepared from the reduction of [Re2Br8](2-) with (n-Bu4N)BH4 in the presence of PMe3 in propanol. The complex was characterized by single-crystal X-ray diffraction (SCXRD) and UV-visible spectroscopy. It crystallizes in the monoclinic C2/c space group and is isostructural with its molybdenum and technetium analogues. The Re-Re distance (2.2521(3) Å) is slightly longer than the one in Re2Cl4(PMe3)4 (2.247(1) Å). The molecular and electronic structure of Re2X4(PMe3)4 (X = Cl, Br) were studied by multiconfigurational quantum chemical methods. The computed ground-state geometry is in excellent agreement with the experimental structure determined by SCXRD. The calculated total bond order (2.75) is consistent with the presence of an electron-rich triple bond and is similar to the one found for Re2Cl4(PMe3)4. The electronic absorption spectrum of Re2Br4(PMe3)4 was recorded in benzene and shows a series of low-intensity bands in the range 10 000-26 000 cm(-1). The absorption bands were assigned based on calculations of the excitation energies with the multireference wave functions followed by second-order perturbation theory using the CASSCF/CASPT2 method. Calculations predict that the lowest energy band corresponds to the δ* → σ* transition, while the next higher energy bands were attributed to the δ* → π*, δ → σ*, and δ → π* transitions. PMID:27387436

  8. 40 CFR 721.1637 - 1,2-Propanediol, 3-(2-propenyloxy)-, bis(4-methylbenzene sulfonate); 2-propanol, 1-[2-[[(4...

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 40 Protection of Environment 30 2010-07-01 2010-07-01 false 1,2-Propanediol, 3-(2-propenyloxy)-, bis(4-methylbenzene sulfonate); 2-propanol, 1- oxy]ethoxy]-3-(2-propenyloxy)-4-methylbenzenesulfonate... Substances § 721.1637 1,2-Propanediol, 3-(2-propenyloxy)-, bis(4-methylbenzene sulfonate); 2-propanol, 1-...

  9. 40 CFR 721.1637 - 1,2-Propanediol, 3-(2-propenyloxy)-, bis(4-methylbenzene sulfonate); 2-propanol, 1-[2-[[(4...

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... 40 Protection of Environment 31 2011-07-01 2011-07-01 false 1,2-Propanediol, 3-(2-propenyloxy)-, bis(4-methylbenzene sulfonate); 2-propanol, 1- oxy]ethoxy]-3-(2-propenyloxy)-4-methylbenzenesulfonate... Substances § 721.1637 1,2-Propanediol, 3-(2-propenyloxy)-, bis(4-methylbenzene sulfonate); 2-propanol, 1-...

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

    DOEpatents

    Lee, K.Y.

    1985-03-05

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

  11. 40 CFR 721.9662 - Thieno[3,4-b]-1,4-dioxin, 2,3-dihydro- (9CI).

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 40 Protection of Environment 30 2010-07-01 2010-07-01 false Thieno -1,4-dioxin, 2,3-dihydro- (9CI... Substances § 721.9662 Thieno -1,4-dioxin, 2,3-dihydro- (9CI). (a) Chemical substance and significant new uses subject to reporting. (1) The chemical substance identified as thieno -1,4-dioxin, 2,3-dihydro- (9CI)...

  12. 40 CFR 721.9662 - Thieno[3,4-b]-1,4-dioxin, 2,3-dihydro- (9CI).

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... 40 Protection of Environment 31 2011-07-01 2011-07-01 false Thieno -1,4-dioxin, 2,3-dihydro- (9CI... Substances § 721.9662 Thieno -1,4-dioxin, 2,3-dihydro- (9CI). (a) Chemical substance and significant new uses subject to reporting. (1) The chemical substance identified as thieno -1,4-dioxin, 2,3-dihydro- (9CI)...

  13. 40 CFR 721.9662 - Thieno[3,4-b]-1,4-dioxin, 2,3-dihydro- (9CI).

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... 40 Protection of Environment 32 2012-07-01 2012-07-01 false Thieno -1,4-dioxin, 2,3-dihydro- (9CI... Substances § 721.9662 Thieno -1,4-dioxin, 2,3-dihydro- (9CI). (a) Chemical substance and significant new uses subject to reporting. (1) The chemical substance identified as thieno -1,4-dioxin, 2,3-dihydro- (9CI)...

  14. 40 CFR 721.9662 - Thieno[3,4-b]-1,4-dioxin, 2,3-dihydro- (9CI).

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 40 Protection of Environment 32 2013-07-01 2013-07-01 false Thieno -1,4-dioxin, 2,3-dihydro- (9CI... Substances § 721.9662 Thieno -1,4-dioxin, 2,3-dihydro- (9CI). (a) Chemical substance and significant new uses subject to reporting. (1) The chemical substance identified as thieno -1,4-dioxin, 2,3-dihydro- (9CI)...

  15. 40 CFR 721.9662 - Thieno[3,4-b]-1,4-dioxin, 2,3-dihydro- (9CI).

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 40 Protection of Environment 31 2014-07-01 2014-07-01 false Thieno -1,4-dioxin, 2,3-dihydro- (9CI... Substances § 721.9662 Thieno -1,4-dioxin, 2,3-dihydro- (9CI). (a) Chemical substance and significant new uses subject to reporting. (1) The chemical substance identified as thieno -1,4-dioxin, 2,3-dihydro- (9CI)...

  16. A comparative study of Li8NaV3(P2O7)3(PO4)2 and Li9V3(P2O7)3(PO4)2: Synthesis, structure and electrochemical properties

    NASA Astrophysics Data System (ADS)

    Kuang, Quan; Zhao, Yanming; Dong, Youzhong; Fan, Qinghua; Lin, Xinghao; Liu, Xudong

    2016-02-01

    The energy-density improvement for cathode materials by using the method of occupying the Li site with the lowest formation enthalpy was first presented, and successfully applied to Li9V3(P2O7)3(PO4)2. Herein, the synthesis, structure and electrochemical properties (including both Li extraction and intercalation) of mixed alkali-ion phosphate Li8NaV3(P2O7)3(PO4)2 were comprehensively studied, and compared with its isologue Li9V3(P2O7)3(PO4)2. Both Li8NaV3(P2O7)3(PO4)2 and Li9V3(P2O7)3(PO4)2 were synthesized via an original two-step method for the first time. The sintering temperature of Li8NaV3(P2O7)3(PO4)2 (650 °C) was much lower than that of Li9V3(P2O7)3(PO4)2 (750 °C). The Rietveld structure refinement indicated that Na ions occupied the Li1(2b) site of Li9V3(P2O7)3(PO4)2 as expected, and Li8NaV3(P2O7)3(PO4)2 showed a single charge plateau at 4.4 V vs. Li in the 1st cycle. However, the Na ions migrated from Li1(2b) site after the initial cycle, and the charge plateau at 3.7 V vs. Li reappeared. On the other hand, both Li9V3(P2O7)3(PO4)2 and Li8NaV3(P2O7)3(PO4)2 can deliver a high reversible capacity (∼200 mAh g-1), and reveal excellent cycle and rate performance in 3.0-0.05 V vs. Li. The gentle structure changes along with abundant Li intercalation into the bulks suggested that Li9V3(P2O7)3(PO4)2 and Li8NaV3(P2O7)3(PO4)2 were also promising anode materials for Li-ion batteries.

  17. Syntheses and Structures of the Open-Framework Phases (CH(3)NH(3))(3).Zn(4)O(AsO(4))(3) and (CH(3)NH(3))(3).Zn(4)O(PO(4))(3) Related to the M(3)Zn(4)O(XO(4)(3).nH(2)O Family

    SciTech Connect

    Chavez, Alejandra V.; Harrison, William T.A.; Nenoff, Tina M.; Phillips, Mark L.F.

    1999-05-07

    The solution-mediated syntheses and single crystal structures of (CH3NH3)3·Zn40(AsO4)3 and (CH3NH3)3·Zn4O(P04)3 are reported. These compounds are built up from vertex-sharing three-dimensional Zn04 + AsO4/P04 tetrahedral frameworks encapsulating methylammonium cations in three-dimensional channel systems. These phases are closely related to the zeolite- like M3Zn4O(XO4)3·nH2O family of phases. Crystal data for (CH3NH3)3·Zn40(AsO4)3, M, = 790.47, monoclinic, space group P21 (No. 4), a = 7.814 (3)Å, b = 15.498 (6)Å, c = 7.815 (3) Å, {beta} = 92.91 (2)0, V = 945.1 (9) Å3, Z = 2, R(F) = 3.01%, RW(F) = 3.98% (2301 reflections, 236 parameters). Crystal data for (CH3NH3)3·Zn40(P04)3: M, = 658.63, monoclinic, space group P21 (No. 4), a = 7.6569 (5) Å, b = 15.241 (1)Å, c= 7.6589 (5) Å, {beta} = 92.740 (1)0, V= 892.7 (5) Å3, Z = 2, R(F)= 8.07%, RW(F)= 9.60% (2694 reflections, 106 parameters).

  18. 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.

  19. 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.

  20. IR and polarized Raman spectra of (NH 3) 2(CH 2) 2HPO 4

    NASA Astrophysics Data System (ADS)

    Philip, Daizy; Aruldhas, G.

    1989-11-01

    The IR and polarized Raman spectra of (NH 3) 2(CH 2) 2HPO 4 have been recorded and analyzed. In the crystal, symmetry of the HPO 4 ion is found to be reduced from C3 v to C1. The observed splittings indicate that the site symmetry and the correlation field effects are appreciable in the crystal. Strong vibrational coupling between the PO(H) stretching and POH out-of-plane bending modes is observed. Ethylene diammonium groups are crystallographically different in the unit cell.

  1. Synthesis and antitumor activity of some 2, 3-disubstituted quinazolin-4(3H)-ones and 4, 6- disubstituted- 1, 2, 3, 4-tetrahydroquinazolin-2H-ones.

    PubMed

    Abdel Gawad, Nagwa M; Georgey, Hanan H; Youssef, Riham M; El-Sayed, Nehad A

    2010-12-01

    The synthesis of some new 3-substituted quinazolin-4(3H)-ones and 3,4-dihydro-quinazolin-2(1H)-one derivatives and their biological evaluation as antitumor agents using the National Cancer Institute (NCI), disease oriented antitumor screening protocol are investigated. Compounds 2-[2-(4-chlorophenyl)-2-oxo-ethylthio]-3-(4-methoxyphenyl)quinazolin-4(3H)-one (3b), and 3-(4-chlorophenyl)-2-[2-(4-methoxyphenyl)-2-oxo-ethylthio]quinazolin-4(3H)-one (3d), are broad-spectrum antitumors showing effectiveness toward numerous cell lines that belong to different tumor subpanels, Compounds 3b, 3d are the most active members in this study. Those two quinazoline analogues could be considered as useful templates for future development to obtain more potent antitumor agent(s).

  2. Discovery of N-(4-(2-Amino-3-chloropyridin-4-yloxy)-3-fluorophenyl)-4-ethoxy-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide (BMS-777607), a Selective and Orally Efficacious Inhibitor of the Met Kinase Superfamily

    SciTech Connect

    Schroeder, Gretchen M.; An, Yongmi; Cai, Zhen-Wei; Chen, Xiao-Tao; Clark, Cheryl; Cornelius, Lyndon A.M.; Dai, Jun; Gullo-Brown, Johnni; Gupta, Ashok; Henley, Benjamin; Hunt, John T.; Jeyaseelan, Robert; Kamath, Amrita; Kim, Kyoung; Lippy, Jonathan; Lombardo, Louis J.; Manne, Veeraswamy; Oppenheimer, Simone; Sack, John S.; Schmidt, Robert J.; Shen, Guoxiang; Stefanski, Kevin; Tokarski, John S.; Trainor, George L.; Wautlet, Barri S.; Wei, Donna; Williams, David K.; Zhang, Yingru; Zhang, Yueping; Fargnoli, Joseph; Borzilleri, Robert M.

    2009-12-01

    Substituted N-(4-(2-aminopyridin-4-yloxy)-3-fluoro-phenyl)-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxamides were identified as potent and selective Met kinase inhibitors. Substitution of the pyridine 3-position gave improved enzyme potency, while substitution of the pyridone 4-position led to improved aqueous solubility and kinase selectivity. Analogue 10 demonstrated complete tumor stasis in a Met-dependent GTL-16 human gastric carcinoma xenograft model following oral administration. Because of its excellent in vivo efficacy and favorable pharmacokinetic and preclinical safety profiles, 10 has been advanced into phase I clinical trials.

  3. Oscillation in the Kmno 4NH 2CH 2COOHH 3PO 4 Cstr system

    NASA Astrophysics Data System (ADS)

    Li, Hexing; Huang, Xiaojun; Deng, Jingfa

    1996-08-01

    A novel chemical oscillating reaction in the KMnO 4NH 2CH 2COOHH 3PO 4 CSTR system in the presence and absence of Ag + has been described. The reaction kinetics in a closed Mn0 4-NH 2CH 2COOHH 3PO 4 system has been analyzed and a possible mechanism has been proposed. The catalytic effect of Ag + in the above reaction has also been studied.

  4. 4-(5-Phenyl-1,2,4-triazolo[3,4-a]isoquinolin-3-yl)benzonitrile

    PubMed Central

    Khan, F. Nawaz; Manivel, P.; Prabakaran, K.; Hathwar, Venkatesha R.; Akkurt, Mehmet

    2010-01-01

    In the title mol­ecule, C23H14N4, the triazoloisoquinoline ring system is nearly planar, with an r.m.s. deviation of 0.038 (2) Å and a maximum deviation of −0.030 (2) Å from the mean plane of the triazole ring C atom which is bonded to the benzene ring. The benzene and phenyl rings are twisted by 57.65 (8) and 53.60 (9)°, respectively, with respect to the mean plane of the triazoloisoquinoline ring system. In the crystal structure, mol­ecules are linked by weak aromatic π–π inter­actions [centroid–centroid distance = 3.8074 (12) Å]. In addition, the crystal structure exhibits a nonclassical inter­molecular C—H⋯N hydrogen bond. PMID:21579135

  5. Spin-dependent transport properties of Fe3O4/MoS2/Fe3O4 junctions

    PubMed Central

    Wu, Han-Chun; Coileáin, Cormac Ó; Abid, Mourad; Mauit, Ozhet; Syrlybekov, Askar; Khalid, Abbas; Xu, Hongjun; Gatensby, Riley; Jing Wang, Jing; Liu, Huajun; Yang, Li; Duesberg, Georg S.; Zhang, Hong-Zhou; Abid, Mohamed; Shvets, Igor V.

    2015-01-01

    Magnetite is a half-metal with a high Curie temperature of 858 K, making it a promising candidate for magnetic tunnel junctions (MTJs). Yet, initial efforts to exploit its half metallic nature in Fe3O4/MgO/Fe3O4 MTJ structures have been far from promising. Finding suitable barrier layer materials, which keep the half metallic nature of Fe3O4 at the interface between Fe3O4 layers and barrier layer, is one of main challenges in this field. Two-dimensional (2D) materials may be good candidates for this purpose. Molybdenum disulfide (MoS2) is a transition metal dichalcogenide (TMD) semiconductor with distinctive electronic, optical, and catalytic properties. Here, we show based on the first principle calculations that Fe3O4 keeps a nearly fully spin polarized electron band at the interface between MoS2 and Fe3O4. We also present the first attempt to fabricate the Fe3O4/MoS2/Fe3O4 MTJs. A clear tunneling magnetoresistance (TMR) signal was observed below 200 K. Thus, our experimental and theoretical studies indicate that MoS2 can be a good barrier material for Fe3O4 based MTJs. Our calculations also indicate that junctions incorporating monolayer or bilayer MoS2 are metallic. PMID:26522127

  6. Structural evaluation of three 2-phenylpyrazolo[4,3-c]quinolin-3-one monohydrates

    NASA Astrophysics Data System (ADS)

    Ferreira, Vitor F.; Leal, Katia Z.; Lindgren, Eric B.; de Oliveira, Mara R. P.; de Souza, Maria Celia B. V.; Vasconcelos, Thatyana R. A.; Wardell, James L.; Wardell, Solange M. S. V.; Yoneda, Julliane D.

    2013-11-01

    A single crystal X-ray diffraction and theoretical study has been carried out on mono hydrates of three 2H-pyrazolo[4,3-c]quinolin-3(5H)-one derivatives, namely 6-methyl-2-phenylpyrazolo[4,3-c]quinolin-3-one, 3, 6-methyl-2-(4-chlorophenyl)pyrazolo[4,3-c]quinolin-3-one, 4, and 8-methyl-2-(4-nitrophenyl)pyrazolo[4,3-c]quinolin-3-one, 5. The monohydrates were obtained on recrystallization from moist solvents. While there are three tautomeric forms possible for such pyrazolo[4,3-c]quinolin-3-one molecules, the sole form isolated in the solid [(X)ṡ(H2O)] (X = 3, 4 and 5) compounds was the quinoloid form - the one calculated to be the most stable at the M06-2X/6-311++G(d,p) level of theory. Excellent agreement was found between the calculated and X-ray determined structures. Molecule 5 in [(5)ṡ(H2O)] is very near planar while both molecules 3 and 4 in their respective hydrates are much less so as a consequence of angles about 24° between the two aromatic rings. In each hydrate, the pyrazolo[4,3-c]quinolin-3-one molecule is bonded to three water molecules and each water molecule is likewise H-bonded to three pyrazolo[4,3-c]quinolin-3-one molecules. While the water molecules are H-bonded to 3 and 4 via the pyridinyl N and 2x the carbonyl O atoms, in [(5)ṡ(H2O)] the H-bonds are to pyridinyl N, carbonyl O and a nitro O atoms. Calculations indicated that the found arrangement in [(5)ṡ(H2O)] is more stable than one using the connections as found in [(3)ṡ(H2O)] and [(4)ṡ(H2O)]. While each of the hydrates possess strong Nsbnd H⋯O and Osbnd H⋯O hydrogen bonds, and weaker Csbnd H⋯π and π⋯π interactions, the supramolecular arrays are very different.

  7. 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

  8. Thermodynamics of Cr2O3, FeCr2O4, ZnCr2O4 and CoCr2O4

    SciTech Connect

    Ziemniak SE, Anovitz LM, Castelli RA, Porter WD

    2007-01-09

    High temperature heat capacity measurements were obtained for Cr{sub 2}O{sub 3}, FeCr{sub 2}O{sub 4}, ZnCr{sub 2}O{sub 4} and CoCr{sub 2}O{sub 4} using a differential scanning calorimeter. These data were combined with previously-available, overlapping heat capacity data at temperatures up to 400 K and fitted to 5-parameter Maier-Kelley C{sub p}(T) equations. Expressions for molar entropy were then derived by suitable integration of the Maier-Kelley equations in combination with recent S{sup o}(298) evaluations. Finally, a database of high temperature equilibrium measurements on the formation of these oxides was constructed and critically evaluated. Gibbs energies of Cr{sub 2}O{sub 3}, FeCr{sub 2}O{sub 4} and CoCr{sub 2}O{sub 4} were referenced by averaging the most reliable results at reference temperatures of 1100, 1400 and 1373 K, respectively, while Gibbs energies for ZnCr{sub 2}O{sub 4} were referenced to the results of Jacob [Thermochim. Acta 15 (1976) 79-87] at 1100 K. Thermodynamic extrapolations from the high temperature reference points to 298.15 K by application of the heat capacity correlations gave {Delta}{sub f}G{sup o}(298) = -1049.96, -1339.40, -1428.35 and -1326.75 kJ mol{sup -1} for Cr{sub 2}O{sub 3}, FeCr{sub 2}O{sub 4}, ZnCr{sub 2}O{sub 4} and CoCr{sub 2}O{sub 4}, respectively.

  9. BPO4@B2O3 and (BPO4@B2O3):Eu3+: The novel single-emitting-component phosphors for near UV-white LEDs

    NASA Astrophysics Data System (ADS)

    Cao, Xiyu; Liu, Wei; Jiang, Yu; Cao, Lixin; Su, Ge; Gao, Rongjie

    2016-08-01

    Nowadays much effort has been devoted to exploring novel luminescent materials with low-cost, high stability and excellent luminescent properties. In this paper, a new kind of luminescent material BPO4@B2O3 was prepared by using a facile method. The as-obtained samples contain numerous BPO4 nanoparticles enclosed by amorphous and crystalline B2O3 homogeneously, which exhibits a broad emission band ranging from 380 to 700 nm under near-UV irradiation. More importantly, it is worth noting that the BPO4@B2O3 phosphor exhibits the excellent thermal quenching property, which endows it with a promising prospect as phosphors for high power white LEDs. To further promote its application as white light phosphors, Eu3+ ions were doped into the BPO4@B2O3 samples and prepared the (BPO4@B2O3):Eu3+ phosphors with chromaticity coordinates (0.3022, 0.3122). The corresponding packaging of LEDs indicates that both BPO4@B2O3 and (BPO4@B2O3):Eu3+ can be considered as the promising phosphors for WLEDs.

  10. HAER DEL,3MILF.V,2 (sheet 3 of 4) Mispillion Lighthouse, South ...

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

    HAER DEL,3-MILF.V,2- (sheet 3 of 4) - Mispillion Lighthouse, South bank of Mispillion River at its confluence with Delaware River at northeast end of County Road 203, 7 miles east of Milford, Milford, Sussex County, DE

  11. Method of refining 2,2-isopropylidenebis-3,5- dibromophenylene-4-oxydiethanol

    NASA Technical Reports Server (NTRS)

    Kobayashi, T.; Nawata, K.; Hiratsuka, K.

    1982-01-01

    A method of refining 2,2-isopropylidenebis-3,5-dibromophenylene-4-oxydiethanol is described which is characterized by recrystallization of 2,2-isopropylidenebis-3,5-dibromophenylene-4-oxydiethanol using one or more aromatic hydrocarbons such as benzene, xylene, toluene, ethylbenzene or pseudocumene.

  12. A Qualitative Comparison of the Reactivities of 3,4,4,5-Tetrachloro-4H-1,2,6-thiadiazine and 4,5-Dichloro-1,2,3-dithiazolium Chloride.

    PubMed

    Kalogirou, Andreas S; Koutentis, Panayiotis A

    2015-01-01

    The high yielding transformations of 3,4,4,5-tetrachloro-4H-1,2,6-thiadiazine into 3,5-dichloro-4H-1,2,6-thiadiazin-4-one (up to 85%) and 2-(3,5-dichloro-4H-1,2,6-thiadiazin-4-ylidene)malononitrile (up to 83%) have been investigated and compared to the analogous transformations of the closely-related 4,5-dichloro-1,2,3-dithiazolium chloride (Appel's salt) into 4-chloro-5H-1,2,3-dithiazol-5-one and 2-(4-chloro-5H-1,2,3-dithiazol-5-ylidene)malononitrile. Furthermore, cyclocondensation of 3,4,4,5-tetrachloro-4H-1,2,6-thiadiazine with 2-aminophenol and 1,2-benzenediamines gave fused 4H-1,2,6-thiadiazines in 68%-85% yields. PMID:26274946

  13. Synthesis and optical properties of ZnAl2O4:Cr3+, Tb3+ powders

    NASA Astrophysics Data System (ADS)

    Thi Loan, Trinh; Thi Thuy, Nguyen; Long, Nguyen Ngoc

    2013-10-01

    ZnAl2O4:Cr3+, Tb3+ powders with different dopant contents have been synthesized by sol-gel method using the following precursors: zinc nitrate (Zn(NO3)2), aluminum nitrate (Al(NO3)3), terbium nitrate (Tb(NO3)3), chrome nitrate (Cr(NO3)3), and citric acid. The effect of the Cr3+, Tb3+ concentration and heat-treating temperature on structural and optical properties of the synthesized samples has been studied. International Workshop on Advanced Materials and Nanotechnology 2012 (IWAMN 2012).

  14. C3H4N2 (2Z)-3-Amino-2-propenenitrile

    NASA Astrophysics Data System (ADS)

    Demaison, J.

    This document is part of Part 2 of Subvolume D 'Asymmetric Top Molecules' of Volume 29 'Molecular Constants Mostly from Microwave, Molecular Beam, and Sub-Doppler Laser Spectroscopy' of Landolt-Börnstein - Group II 'Molecules and Radicals'.

  15. Enhanced visible-light photocatalytic decomposition of 2,4-dichlorophenoxyacetic acid over ZnIn2S4/g-C3N4 photocatalyst.

    PubMed

    Qiu, Pengxiang; Yao, Jinhua; Chen, Huan; Jiang, Fang; Xie, Xianchuan

    2016-11-01

    ZnIn2S4/g-C3N4 heterojunction photocatalyst was successfully synthesized via a simple hydrothermal method and applied to visible-light photocatalytic decomposition of 2,4-dichlorophenoxyacetic acid (2,4-D) from aqueous phase. The flower-like ZnIn2S4 particles were dispersed on the surface of g-C3N4 nanosheets in the ZnIn2S4/g-C3N4 composite. The composite showed higher separation rate of electron-hole pairs as compared to ZnIn2S4 and g-C3N4. Consequently, the ZnIn2S4/g-C3N4 composite exhibited enhanced visible light photocatalytic decomposition efficiency of 2,4-D, within 20% ZnIn2S4/g-C3N4 composite owning the highest photocatalytic efficiency and initial rate. The initial rates of 2,4-D degradation on g-C3N4, ZnIn2S4, and 20% ZnIn2S4/g-C3N4 were 1.23, 0.57 and 3.69mmol/(gcath), respectively. The h(+) and O2(-) were found to be the dominant active species for 2,4-D decomposition. The photocatalytic degradation pathways of 2,4-D by ZnIn2S4/g-C3N4 under visible light irradiation were explored. The ZnIn2S4/g-C3N4 composite displayed high photostability in recycling tests, reflecting its promising potential as an effective visible light photocatalyst for 2,4-D treatment.

  16. Enhanced visible-light photocatalytic decomposition of 2,4-dichlorophenoxyacetic acid over ZnIn2S4/g-C3N4 photocatalyst.

    PubMed

    Qiu, Pengxiang; Yao, Jinhua; Chen, Huan; Jiang, Fang; Xie, Xianchuan

    2016-11-01

    ZnIn2S4/g-C3N4 heterojunction photocatalyst was successfully synthesized via a simple hydrothermal method and applied to visible-light photocatalytic decomposition of 2,4-dichlorophenoxyacetic acid (2,4-D) from aqueous phase. The flower-like ZnIn2S4 particles were dispersed on the surface of g-C3N4 nanosheets in the ZnIn2S4/g-C3N4 composite. The composite showed higher separation rate of electron-hole pairs as compared to ZnIn2S4 and g-C3N4. Consequently, the ZnIn2S4/g-C3N4 composite exhibited enhanced visible light photocatalytic decomposition efficiency of 2,4-D, within 20% ZnIn2S4/g-C3N4 composite owning the highest photocatalytic efficiency and initial rate. The initial rates of 2,4-D degradation on g-C3N4, ZnIn2S4, and 20% ZnIn2S4/g-C3N4 were 1.23, 0.57 and 3.69mmol/(gcath), respectively. The h(+) and O2(-) were found to be the dominant active species for 2,4-D decomposition. The photocatalytic degradation pathways of 2,4-D by ZnIn2S4/g-C3N4 under visible light irradiation were explored. The ZnIn2S4/g-C3N4 composite displayed high photostability in recycling tests, reflecting its promising potential as an effective visible light photocatalyst for 2,4-D treatment. PMID:27267690

  17. Bis­(3,5-diamino-4H-1,2,4-triazol-1-ium) 3,4-dioxocyclo­butane-1,2-diolate

    PubMed Central

    Fun, Hoong-Kun; Loh, Wan-Sin; Johnson, Atim; Yousuf, Sammer; Eno, Ededet

    2013-01-01

    The asymmetric unit of the title compound, 2C2H6N5 +·C4O4 2−, contains two 3,5-diamino-4H-1,2,4-triazolium cations and one squarate dianion. The squaric acid mol­ecule donated one H atom to each of the two 3,5-diamino-1,2,4-triazole mol­ecules at their N atoms. The squaric acid dianion has four C—O bonds which are shorter than a normal single C—O bond (1.426 Å) and are slightly longer than a normal C=O bond (1.23 Å), which indicates the degree of electron delocalization in the dianion. In the crystal, the cations and dianions are linked by N—H⋯N and N—H⋯O hydrogen bonds into a three-dimensional network. PMID:23476545

  18. 3-tert-Butyl 5-methyl (2R,4S,5R)-2-(4-methoxyphenyl)-4-(3-nitrophenyl)-1,3-oxazolidine-3,5-dicarboxylate

    PubMed Central

    Montiel-Smith, Sara; Bernès, Sylvain; Sandoval-Ramírez, Jesús; Meza-Reyes, Socorro; Dubois, Joëlle

    2012-01-01

    The title mol­ecule, C23H26N2O8, was synthesized in three steps starting from m-nitro­cinnamic acid. The central oxazolidine ring adopts an almost perfect envelope conformation with the O atom as the flap [puckering parameter ϕ = 0.3 (6)°]. The dihedral angle formed by the benzene rings is 61.81 (9)°. In the crystal, mol­ecules are connected into double chains parallel to [010] by C—H⋯O hydrogen bonds. The absolute configuration was assigned from the synthetic procedure. PMID:23284466

  19. Long afterglow properties of Zn2GeO4:Mn2+, Cr3+ phosphor

    NASA Astrophysics Data System (ADS)

    Cong, Yan; He, Yangyang; Dong, Bin; Xiao, Yu; Wang, Limei

    2015-04-01

    Zn2GeO4:Mn2+, Cr3+ phosphors were prepared by conventional solid state reaction and the photoluminescence properties were investigated. The Mn2+ activated Zn2GeO4 phosphors exhibited green emission at 533 nm due to the 4T1(4G) → 6A1(6S) transition of Mn2+ ions. With Cr3+ co-doping in Zn2GeO4 host, long afterglow characteristics were found from the same transition of Mn2+. The TL results revealed the presence of same traps in the phosphor, and the doping of Cr3+ ions deepened the VGe traps. The native defect VGe as a hole traps is responsible for the long afterglow emission in Zn2GeO4:Mn2+, Cr3+ phosphor. The possible mechanism of this phosphor has also been discussed.

  20. Metabolism of 1,2,3,4-, 1,2,3,5-, and 1,2,4,5-tetrachlorobenzene in the squirrel monkey

    SciTech Connect

    Schwartz, H.; Chu, I.; Villeneuve, D.C.; Benoit, F.M.

    1987-01-01

    The metabolism of three tetrachlorobenzene isomers (TeCB) was investigated in the squirrel monkey. The animals were administered orally 6 single doses of /sup 14/C-labeled 1,2,3,4-, 1,2,4,5-, or 1,2,3,5-tetrachlorobenzene over a 3-wk period at levels ranging from 50 to 100 mg/kg body weight (b.w) and kept in individual metabolism cages to collect urine and feces for radioassay. Approximately 38% (1,2,3,4-TeCB), 36% (1,2,3,5-TeCB), and 18% (1,2,4,5-TeCB) of the doses were excreted respectively in the feces 48 h post administration. In monkeys dosed with 1,2,3,4-TeCB, unchanged compound accounted for 50% of the fecal radioactivity. Unchanged compound accounted for more than 50% of the fecal radioactivity found in the monkeys dosed with 1,2,3,5-TeCB. The fecal metabolites were identified in both groups. No metabolites were detected in the feces of monkeys dosed with 1,2,4,5-TeCB. While the fecal route represented the major route of excretion for 1,2,3,4-TeCB, the other two isomers were eliminated exclusively in the feces. The above data in the squirrel monkey are different from those obtained with the rat and the rabbit, and demonstrate the different metabolic pathways for the isomers.

  1. Effects of Tb3+ concentration on the La2Sr3(BO3)4: X% Tb3+ polycrystalline nanophosphor

    NASA Astrophysics Data System (ADS)

    Mlotswa, D. V.; Madihlaba, R. M.; Koao, L. F.; Onani, M. O.; Dejene, F. B.

    2016-01-01

    A new green phosphor, La2Sr3(BO3)4): x% Tb3+ was fabricated by solution-combustion method using urea as a fuel and ammonium nitrate as an oxidizer. The phosphor was characterised using Fourier transform infrared spectroscopy (FTIR), Thermogravimetric analysis (TGA), Differential scanning calorimetry (DSC), Energy dispersive spectroscopy, X-ray diffraction (XRD), scanning electron microscopy (SEM) and photoluminescence spectroscopy (PL. The results exhibit that La2Sr3(BO3)4): x% Tb3+ phosphor has the strongest excitation at 209 nm with a full-width at half-maximum (FWHM) of 20 nm, and can emit bright green light at 545 nm under 209 nm excitation. The optimum concentration for Tb3+ in La2Sr3(BO3)4): x% Tb3+ is 0.033 mol%. The prominent green luminescence was due to the 5D4-7F5 transition of Tb3+ ion. Herein, the green phosphors are promising good candidates employed in tri-color lamps.

  2. Optical Absorption Spectra of Cr3+ and Cr4+ in Sr3Ga2Ge4O14 Garnet Crystals

    NASA Astrophysics Data System (ADS)

    Xu, Jun; Deng, Peizhen; Zhang, Qiang; Gan, Fuxi

    1995-07-01

    Single crystals of Sr3Ga2Ge4O14:Cr are grown by the Czochralski method. The polarized optical absorption spectra of Cr in visible and near-infrared wavelength are presented and analyzed. It is suggested that Cr enters the octahedral and tetrahedral positions as Cr3+ and Cr4+ respectively.

  3. Seasonal variations of C4H2, C2N2 and C3H4 in Titan's lower stratosphere

    NASA Astrophysics Data System (ADS)

    Sylvestre, Melody; Teanby, Nicholas; Irwin, Patrick

    2016-06-01

    Due to its obliquity (26.7°), Titan's atmosphere undergoes significant seasonal variations of insolation, which are expected to affect significantly its photochemistry and large-scale dynamics. The duration of the Cassini mission enables us to monitor these changes and to better understand the atmospheric processes at play. Here, we study the seasonal evolution of the composition of Titan's lower stratosphere (10 mbar). We analyse nadir high resolution (0.5 cm‑1) spectra from Cassini/CIRS (Composite InfraRed Spectrometer) in the far infrared (200-400 cm‑1), in order to retrieve the abundances of three photochemical species: C2N2 (cyanogen), C4H2 (diacetylene), and C3H4 (methylacetylene). These data span all the latitudes and were acquired from 2004 to 2015. Consequently, they provide a good overview of the seasonal evolution of the meridional distributions of C2N2, C4H2, and C3H4, from northern winter to spring. For instance, these measurements show a strong enrichment in these three species at the South pole in the lower stratosphere, consistent with previous observations (Coustenis et al., 2016; Vinatier et al., 2015 ; Teanby et al., 2012). In contrast, other latitudes present much less variations in the mixing ratios of these gases, especially at the North Pole. These measurements will be used to provide constraints on the photochemistry and atmospheric dynamics in Titan's lower stratosphere.

  4. Magnetic characteristics of Fe3O4/α-Fe2O3 hybrid cubes

    NASA Astrophysics Data System (ADS)

    Ma, Ji; Chen, Kezheng; Zhang, Xiaodan

    2012-02-01

    The high spin polarized Fe3O4 was incorporated with α-Fe2O3 to form micro-cubes with high Curie temperature. It was observed that the magnetic characteristics of such hybrid structure are quite different from those of pure Fe3O4 or α-Fe2O3 phase, such as the absence of hematite Morin transition and the strong temperature dependence of magnetite saturated magnetization. The absence of Morin transition in Fe3O4/α-Fe2O3 hybrid cubes not only excludes the possibility of simply mixture of Fe3O4 and α-Fe2O3 components during the synthetic process, but also confirms that the introduction of high spin polarized Fe3O4 provides another way for the extinction of hematite Morin temperature apart from formerly reported factors, such as the particle size, shape, crystallinity, and surface properties. Moreover, the observed strong temperature dependence of magnetite saturation behavior has not been reported experimentally so far. Both intriguing phenomena could be ascribed to the magnetic interactions between Fe3O4 and α-Fe2O3 components, which are of great importance not only for the understanding of mutually magnetic influence between high spin polarized materials and semiconducting matrix, but also for the potential applications in fabricating spin devices.

  5. 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

  6. Safety testing of AGR-2 UO2 compacts 3-3-2 and 3-4-2

    SciTech Connect

    Hunn, John D.; Morris, Robert Noel; Baldwin, Charles A.; Montgomery, Fred C.

    2015-09-01

    Post-irradiation examination (PIE) is in progress on tristructural-isotropic (TRISO) coated-particle fuel compacts from the Advanced Gas Reactor (AGR) Fuel Development and Qualification Program second irradiation experiment (AGR-2) [Collin 2014]. The AGR-2 PIE will build upon new information and understanding acquired throughout the recently-concluded six-year AGR-1 PIE campaign [Demkowicz et al. 2015] and establish a database for the different AGR-2 fuel designs.

  7. 40 CFR 721.9577 - Chromate(3-), bis[7-[(aminohydroxyphenyl)azo]-3-[[5-(aminosulfonyl)-2-hydroxyphenyl] azo]-4...

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ...-naphthalene sulfonato (3-)]-,- azo]-4-hydroxy-7- -1-propenyl]azo]-2-naphthalenesulfonato(3-)]-, trisodium (9CI... Substances § 721.9577 Chromate(3-), bis -3- azo]-4-hydroxy-2-naphthalene sulfonato (3-)]-,- azo]-4-hydroxy-7...]-4-hydroxy-2-naphthalenesulfonato (3-)]-,- azo]-4-hydroxy-7- -1-propenyl]azo]-2-naphthalene...

  8. 40 CFR 721.9577 - Chromate(3-), bis[7-[(aminohydroxyphenyl)azo]-3-[[5-(aminosulfonyl)-2-hydroxyphenyl] azo]-4...

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ...-naphthalene sulfonato (3-)]-,- azo]-4-hydroxy-7- -1-propenyl]azo]-2-naphthalenesulfonato(3-)]-, trisodium (9CI... Substances § 721.9577 Chromate(3-), bis -3- azo]-4-hydroxy-2-naphthalene sulfonato (3-)]-,- azo]-4-hydroxy-7...]-4-hydroxy-2-naphthalenesulfonato (3-)]-,- azo]-4-hydroxy-7- -1-propenyl]azo]-2-naphthalene...

  9. 40 CFR 721.9577 - Chromate(3-), bis[7-[(aminohydroxyphenyl)azo]-3-[[5-(aminosulfonyl)-2-hydroxyphenyl] azo]-4...

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ...-naphthalene sulfonato (3-)]-,- azo]-4-hydroxy-7- -1-propenyl]azo]-2-naphthalenesulfonato(3-)]-, trisodium (9CI... Substances § 721.9577 Chromate(3-), bis -3- azo]-4-hydroxy-2-naphthalene sulfonato (3-)]-,- azo]-4-hydroxy-7...]-4-hydroxy-2-naphthalenesulfonato (3-)]-,- azo]-4-hydroxy-7- -1-propenyl]azo]-2-naphthalene...

  10. 40 CFR 721.9577 - Chromate(3-), bis[7-[(aminohydroxyphenyl)azo]-3-[[5-(aminosulfonyl)-2-hydroxyphenyl] azo]-4...

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ...-naphthalene sulfonato (3-)]-,- azo]-4-hydroxy-7- -1-propenyl]azo]-2-naphthalenesulfonato(3-)]-, trisodium (9CI... Substances § 721.9577 Chromate(3-), bis -3- azo]-4-hydroxy-2-naphthalene sulfonato (3-)]-,- azo]-4-hydroxy-7...]-4-hydroxy-2-naphthalenesulfonato (3-)]-,- azo]-4-hydroxy-7- -1-propenyl]azo]-2-naphthalene...

  11. 40 CFR 721.9577 - Chromate(3-), bis[7-[(aminohydroxyphenyl)azo]-3-[[5-(aminosulfonyl)-2-hydroxyphenyl] azo]-4...

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ...-naphthalene sulfonato (3-)]-,- azo]-4-hydroxy-7- -1-propenyl]azo]-2-naphthalenesulfonato(3-)]-, trisodium (9CI... Substances § 721.9577 Chromate(3-), bis -3- azo]-4-hydroxy-2-naphthalene sulfonato (3-)]-,- azo]-4-hydroxy-7...]-4-hydroxy-2-naphthalenesulfonato (3-)]-,- azo]-4-hydroxy-7- -1-propenyl]azo]-2-naphthalene...

  12. Synthesis, antitumor evaluation and 3D-QSAR studies of [1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine derivatives.

    PubMed

    Xu, Feng; Yang, Zhen-Zhen; Ke, Zhong-Lu; Xi, Li-Min; Yan, Qi-Dong; Yang, Wei-Qiang; Zhu, Li-Qing; Lin, Fei-Lei; Lv, Wei-Ke; Wu, Han-Gui; Wang, John; Li, Hai-Bo

    2016-10-01

    A series of [1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine derivatives have been synthesized and their structures were confirmed by single-crystal X-ray diffraction. Compared to some reported structures of 1,6-dihydro-1,2,4,5-tetrazine, these compounds can't be considered as having homoaromaticity. Their antiproliferative activities were evaluated against MCF-7, Bewo and HL-60 cells in vitro. Two compounds were highly effective against MCF-7, Bewo and HL-60 cells with IC50 values in 0.63-13.12μM. Three-dimensional quantitative structure-activity relationship (3D-QSAR) studies of comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) were carried out on 51 [1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine derivatives with antiproliferative activity against MCF-7 cell. Models with good predictive abilities were generated with the cross validated q(2) values for CoMFA and CoMSIA being 0.716 and 0.723, respectively. Conventional r(2) values were 0.985 and 0.976, respectively. The results provide the tool for guiding the design and synthesis of novel and more potent tetrazine derivatives. PMID:27597251

  13. Time-resolved laser fluorescence spectroscopy of UO2(CO3)3(4-).

    PubMed

    Jung, E C; Cho, H-R; Baik, M H; Kim, H; Cha, W

    2015-11-21

    The objective of the present study is to examine the luminescence characteristics of UO2(CO3)3(4-) in detail using time-resolved laser fluorescence spectroscopy. The peak wavelengths and lifetime of UO2(CO3)3(4-) were determined at room temperature using the two excitation laser wavelengths of 266 and 448 nm. The peak wavelengths in the luminescence spectrum exhibited hypsochromic shifts compared with those of UO2(2+). The lifetime determined from several samples containing various uranium concentrations was 8.9 ± 0.8 ns. Explanations for the hindrance to the observation of the luminescence spectrum of UO2(CO3)3(4-) in previous investigations are discussed. The representative experimental parameters, which might interrupt the measurement of weak luminescence, are the insertion delay time of the detection device, the overlapped luminescence of the background materials and the primary inner filter effect in the sample solution.

  14. Time-resolved laser fluorescence spectroscopy of UO2(CO3)3(4-).

    PubMed

    Jung, E C; Cho, H-R; Baik, M H; Kim, H; Cha, W

    2015-11-21

    The objective of the present study is to examine the luminescence characteristics of UO2(CO3)3(4-) in detail using time-resolved laser fluorescence spectroscopy. The peak wavelengths and lifetime of UO2(CO3)3(4-) were determined at room temperature using the two excitation laser wavelengths of 266 and 448 nm. The peak wavelengths in the luminescence spectrum exhibited hypsochromic shifts compared with those of UO2(2+). The lifetime determined from several samples containing various uranium concentrations was 8.9 ± 0.8 ns. Explanations for the hindrance to the observation of the luminescence spectrum of UO2(CO3)3(4-) in previous investigations are discussed. The representative experimental parameters, which might interrupt the measurement of weak luminescence, are the insertion delay time of the detection device, the overlapped luminescence of the background materials and the primary inner filter effect in the sample solution. PMID:26460936

  15. [Degradation of 3,4- Dichlorobenzotrifluoride by Fe3O4/CeO2-H2O2 Heterogeneous Fenton-Like Systems].

    PubMed

    Sun, Zheng-nan; Yang, Qi; Ji, Dong-li; Zheng, Lin

    2015-06-01

    The 3,4-Dichlorobenzotrifluoride (3,4-DCBTE) was dehalogenated with oxidation treatment by heterogeneous Fenton-like system, using nanoscale Fe304/CeO2 as a catalyst. This nanoscale catalyst was prepared by the impregnated method. As a highly active new heterogeneous Fenton-like catalyst, nanoscale Fe304/CeO2 not only has the characteristics of the traditional Fenton-like catalyst but also can prevent the secondary pollution which caused by Fe2+. To find the optimum catalytic conditions for nanoscale Fe3O4/CeO2, the influence factors were investigated. The results indicated that the degradation ratio of 3,4-DCBTE was significantly improved by adding nanoscale Fe3O4/CeO2, with the removal ratio reaching 97.76% in 120 minutes and 79.85% in 20 minutes. As the temperature increasing, the catalytic effect of nanoscale Fe3O4/CeO2 catalyst had been constantly improved obviously. As the pH decreased, the degradation ratio of 3,4-DCBTE increased. With the increase of dosage of hydrogen peroxide (H2O2), the degradation efficiency of 3,4-DCBTE initially increased and then decreased, because oxygen (O2) was generated in preferential self-reaction when an excess of (H2O2) was added. The optimum removal efficiency was observed with the dosage of 15 mg x L(-1). With the increased amount of catalyst, there was a same trend as dosage of hydrogen peroxide (H2O2). The degradation ratio of 3,4-DCBTE initially increased and then decreased, the optimum amount of catalyst was 0.5 g x L(-1). The results also suggested that the reaction process followed the first-order kinetics and the thermodynamic analysis demonstrated that the reaction was only needed low reaction activation energy.

  16. 2-Methyl-3-(2-methyl­phen­yl)-4-oxo-3,4-dihydro­quinazolin-8-yl 4-methyl­benzoate

    PubMed Central

    El-Azab, Adel S.; Abdel-Aziz, Alaa A.-M.; Ng, Seik Weng; Tiekink, Edward R. T.

    2012-01-01

    In the title quinazolin-4-one derivative, C24H20N2O3, both the 4-methyl­benzoate [dihedral angle = 83.90 (9)°] and 2-tolyl [87.88 (9)°] groups are almost orthogonal to the central fused ring system. These aryl groups are oriented towards the quinazolin-4-one-bound methyl group. In the crystal, mol­ecules are connected into a three-dimensional architecture by C—H⋯O, C—H⋯π and π–π [ring centroid-to-centroid separation = 3.6458 (13) Å] inter­actions. PMID:22412615

  17. Synthesis of Novel 2,5-Disubstituted-1,3,4-thiadiazoles Clubbed 1,2,4-Triazole, 1,3,4-Thiadiazole, 1,3,4-Oxadiazole and/or Schiff Base as Potential Antimicrobial and Antiproliferative Agents.

    PubMed

    Rezki, Nadjet; Al-Yahyawi, Amjad M; Bardaweel, Sanaa K; Al-Blewi, Fawzia F; Aouad, Mohamed R

    2015-09-02

    In the present study, a new series of 2,5-disubstituted-1,3,4-thiadiazole tethered 1,2,4-triazole, 1,3,4-thiadiazole, 1,3,4-oxadiazole and Schiff base derivatives were synthesized and characterized by IR, ¹H-NMR, (13)C-NMR, MS and elemental analyses. All compounds were screened for their antibacterial, antifungal and antiproliferative activity. Some of the synthesized derivatives have displayed promising biological activity.

  18. Crystal structures of three substituted 3-aryl-2-phenyl-2,3-di-hydro-4H-1,3-benzo-thia-zin-4-ones.

    PubMed

    Yennawar, Hemant P; Coyle, David J; Noble, Duncan J; Yang, Ziwei; Silverberg, Lee J

    2016-08-01

    Three ring-substituted 3-aryl analogs of 2-phenyl-2,3-di-hydro-4H-1,3-benzo-thia-zin-4-one, namely 3-(4-meth-oxy-phen-yl)-2-phenyl-4H-1,3-benzo-thia-zin-4-one, C21H17NO2S, (I), 2-phenyl-3-[4-(tri-fluoro-meth-yl)phen-yl]-2,3-di-hydro-4H-1,3-benzo-thia-zin-4-one toluene hemisolvate, C21H14F3NOS·0.5C7H8, (II), and 3-(3-bromo-phen-yl)-2-phenyl-2,3-di-hydro-4H-1,3-benzo-thia-zin-4-one toluene hemisolvate, C20H14BrNOS·0.5C7H8, (III), were synthesized and their crystal structures determined. The hemisolvates differ in that in (II), the asymmetric unit comprises two molecules of the benzo-thia-zinone compound and a toluene solvent mol-ecule, whereas in (III), the unit comprises one benzo-thia-zinone mol-ecule and a half-occupancy toluene solvent mol-ecule. All crystals are of racemic mixtures of the chiral 2-C atom of the thia-zine moiety, which in all structures has a screw-boat puckering, with the puckering amplitude values within the range 0.575-0.603 Å. In all three structures, the benzene plane of the benzo-thia-zine system makes a dihedral angle in the range 78.60 (5) to 98.40 (5)° with the unsubstituted benzene plane and in the range 70.50 (1) to 121.00 (5)° with the substituted benzene plane. The CF3 substituent group in one of the mol-ecules of (II) shows positional disorder, with an occupancy ratio of 0.57 (3):0.43 (3). In the crystals of (I) and (II), weak inter-molecular C-H⋯O inter-actions are present, giving in (I), mol-ecules arranged in a plane parallel to (010), and in (II), chains along a. In addition, all three structures show weak C-H⋯π inter-actions involving various aromatic rings. PMID:27536392

  19. 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

  20. Degradation of 4,4{prime}-Dichlorobiphenyl, 3,3{prime}, 4,4{prime}-Tetrachlorobiphenyl, and 2,2{prime},4,4{prime},5,5{prime}-Hexachlorobiphenyl by the white rot fungus Phanerochaete chrysosporium

    SciTech Connect

    Dietrich, D.; Lamar, R.; Hickey, W.J.

    1995-11-01

    The white rot fungus Phanerochaete chrysosporium has demonstrated abilities to degrade many xenobiotic chemicals. In this study, the degradation of three model polychlorinated biphenyl (PCB) congeners (4,4{prime}- dichlorobiphenyl [DCB], 3,3{prime},4,4{prime}-tetrachlorobiphenyl, and 2,2{prime},4,4{prime},5,5{prime}-hexachlorobiphenyl) by P. chrysosporium in liquid culture was examined. After 28 days of incubation, {sup 14}C partitioning analysis indicated extensive degradation of DCB, including 11% mineralization. In contrast, there was negligible mineralization of the tetrachloro- or hexachlorobiphenyl and little evidence for any significant metabolism. With all of the model PCBs, a large fraction of the {sup 14}C was determined to be biomass bound. Results from a time course study done with 4,4{prime}-[{sup 14}C]DCB to examine {sup 14}C partitioning dynamics indicated that the biomass-bound {sup 14}C was likely attributable to nonspecific adsorption of the PCBs to the fungal hyphae. In a subsequent isotope trapping experiment, 4-chlorobenzoic acid and 4-chlorobenzyl alcohol were identified as metabolites produced from 4,4{prime}-[{sup 14}C]DCB. To the best of our knowledge, this the first report describing intermediates formed by P. chrysosporium during PCB degradation. Results from these experiments suggested similarities between P. chrysosporium and bacterial systems in terms of effects of congener chlorination degree and pattern on PCB metabolism and intermediates characteristic of the PCB degradation process. 23 refs., 4 figs., 2 tabs.

  1. [1,2,4]Triazolo[4,3-a]phthalazines: Inhibitors of Diverse Bromodomains

    PubMed Central

    2013-01-01

    Bromodomains are gaining increasing interest as drug targets. Commercially sourced and de novo synthesized substituted [1,2,4]triazolo[4,3-a]phthalazines are potent inhibitors of both the BET bromodomains such as BRD4 as well as bromodomains outside the BET family such as BRD9, CECR2, and CREBBP. This new series of compounds is the first example of submicromolar inhibitors of bromodomains outside the BET subfamily. Representative compounds are active in cells exhibiting potent cellular inhibition activity in a FRAP model of CREBBP and chromatin association. The compounds described are valuable starting points for discovery of selective bromodomain inhibitors and inhibitors with mixed bromodomain pharmacology. PMID:24313754

  2. Modulated magnetism and anomalous electronic transport in Ce3Cu4As4O2

    NASA Astrophysics Data System (ADS)

    Wang, Jiakui K.; Wu, Shan; Qiu, Yiming; Rodriguez-Rivera, Jose A.; Huang, Qingzhen; Broholm, C.; Morosan, E.

    2016-08-01

    The complex magnetism and transport properties of tetragonal Ce3Cu4As4O2 were examined through neutron scattering and physical property measurements on polycrystalline samples. The lamellar structure consists of alternating layers of CeCu4As4 with a single square Ce lattice and Ce2O2 bilayers. Peaks in the specific heat at the Néel temperature TN=24 K, T2=16 K, and T3=1.9 K indicate three magnetic phase transitions or distinct crossover phenomena. For T 2 , quasi-two-dimensional low-energy spin fluctuations with k2=1/2 a* and polarized perpendicular to k2 are suppressed. The data are consistent with quasi-two-dimensional antiferromagnetic order in the CeCu4As4 planes polarized along the k2 wave vector. T3 marks a spin-flop transition where the k1 staggered magnetization switches to in-plane polarization. There are significant transport anomalies associated with the transitions, in particular a substantial reduction in resistivity for T 2 K. We trace the unusual sequence of magnetic transitions to competing interactions and anisotropies in the alternating quasi-two-dimensional magnetic layers.

  3. 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

  4. Cationic motions and phase transitions in [(CH 3) 4N] 2SO 4·4H 2O, [(CH 3) 4N] 2SO 4, and [(CH 3) 4N] 2SeO 4 as studied by 1H NMR, differential thermal analysis, and X-ray powder diffraction techniques

    NASA Astrophysics Data System (ADS)

    Sato, Setsuko; Endo, Midori; Hara, Naoki; Nakamura, Daiyu; Ikeda, Ryuichi

    1995-02-01

    Cationic reorientations have been studied in solid [(CH 3) 4N] 2SO 4·4H 2O, [(CH 3) 4N] 2SO 4, and [(CH 3) 4N] 2SeO 4 by measuring 1H NMR spin-lattice relaxation times, T1. These motions have been discussed in association with the crystal structures and the phase transitions examined by X-ray powder diffraction and differential thermal analysis, respectively. In crystals of [(CH 3) 4N] 2SO 4·4H 2O, there are two kinds of cations distorted from regular tetrahedra. T1 is calculated according to the interpretation that two T1 minima are due to the two inequivalent (NH 3) 4N + ions reorienting at different frequencies. The result shows that at the phase transition temperatures, the correlation times to those cationic reorientations are very different from each other in this compound in contrast with (NH 4) 2SO 4 and [(CH 3) 4N] 2CdX 4 (X = Cl and Br). For the sulfate and selenate, there is a single kind of cation which can be considered tetrahedral, and the phase transitions occur in the temperature region where the narrowing of the resonance line owing to the overall cationic reorientations starts.

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

    USGS Publications Warehouse

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

    1972-01-01

    1,2,3,4-Tetrachlorobenzene, 1,2,3,5-tetrachlorobenzene, 2,4,6-trichlorofluorobenzene, and 2,6-dichloro-1,4-difluorobenzene were fluorinated with potassium fluoride and potassium fluoride-cesium fluoride mixtures in dimethyl sulfone. By varying the concentration, temperature and reaction time, the degree of fluorination could be controlled to some extent. The optimum conditions for producing mono-, di- and tri-fluoro-substituted chlorobenzenes and trace amounts of tetrafluorobenzene from the corresponding tetrachlorobenzenes are given. 1,2,3,5-Tetrafluorobenzene was obtained in 44.8% yield from 2,6-dichloro-1,4-difluorobenzene. 1,2,3,4-Tetrafluorobenzene was obtained in only trace amounts from 1,2,3,4-tetrachlorobenzene. A total of 24 new chlorofluorobenzenes and intermediates are described. Fluorination with potassium fluoride and certain other metal fluorides was also investigated. ?? 1972.

  6. HAER DEL,3MILF.V,2 (sheet 2 of 4) Mispillion Lighthouse, South ...

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

    HAER DEL,3-MILF.V,2- (sheet 2 of 4) - Mispillion Lighthouse, South bank of Mispillion River at its confluence with Delaware River at northeast end of County Road 203, 7 miles east of Milford, Milford, Sussex County, DE

  7. 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

  8. KV4.3 expression and gating: S2 and S3 acidic and S4 innermost basic residues.

    PubMed

    Skerritt, Matthew R; Campbell, Donald L

    2009-11-01

    Effects of neutralizing individual negatively charged (acidic [E,D]) and innermost positively charged (basic [K,R]) residues in transmembrane segments S2 (D230Q, E240Q), S3 (D263Q) and S4 (K299A/Q, R302A/Q) of the K(V)4.3 putative voltage sensing domain (VSD) were determined. S2 D230Q generated large macroscopic currents, depolarized steady-state activation ("a(4)") and isochronal (1 sec) inactivation ("i") relationships, and significantly accelerated kinetics of deactivation and recovery (from both macroscopic and closed state inactivation [CSI]). D230Q thus stabilized non-inactivated closed states. These effects were attributable to structural perturbations, and indicated D230 is not primarily involved in voltage sensing. Both S2 E240Q and S3 D263Q failed to generate measurable ionic currents, suggesting deletion of negative charges at these putatively more intracellular acidic positions were functionally "lethal" to macroscopic K(V)4.3 function. S4 innermost positive charge deletion mutants K299A/Q and R032A/Q generated functional currents with reduced peak amplitudes. While reduced K299A/Q and R302A/Q currents prevented accurate determination of "a(4)" and estimates of potential electrostatic perturbations, both sets of mutants: (i) depolarized potentials at which currents could be macroscopically detected, consistent with stabilization of closed states (structural perturbations); and (ii) accelerated macroscopic recovery. These results provide further evidence that: (i) basic residues in S4 are involved not only in regulating K(V)4.3 activation and deactivation, but also CSI and recovery; and (ii) suggest putative electrostatic interactions between acidic S2/S3 and basic S4 residues may be different in K(V)4.3 from those proposed to exist in Shaker. Functional implications are discussed.

  9. Moessbauer studies in Zn(2+)0.3 Mn(2+)0.7 Mn(3+) (2-y) Fe(3+) (2-y) O4

    NASA Technical Reports Server (NTRS)

    Gupta, R. G.; Mendiratta, R. G.; Escue, W. T.

    1975-01-01

    The Mossbauer effect has proven to be effective in the study of nuclear hyperfine interactions. Ferrite systems having the formula (Zn(2+)0.3)(Mn(2+)0.7)(Mn(3+)y)(Fe(3+)2-y)(O4) were prepared and studied. These systems can be interpreted as mangacese-doped zinc and a part of iron ions. A systematic study of these systems is presented to promote an understanding of their microstructure for which various theories were proposed.

  10. 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.

  11. Hot Deformation Of Si(3)N(4) Doped With Sc(2)O(3)

    NASA Technical Reports Server (NTRS)

    Cheong, Deock-Soo; Sanders, William A.

    1993-01-01

    Report describes preparation, microstructural properties, and high-temperature deformation behavior of Si(3)N(4) doped with Sc(2)O(3). Powders of Si(3)N(4) with small additions of Sc(2)O(3) sintered under nitrogen overpressures to full density; expensive hot pressing or hot isostatic pressing not necessary to attain full density. Test of bars indicate high strengths at high temperatures and excellent time-dependent strength properties. Useful for fabrication of hot-section components of automotive gas-turbine engines.

  12. Molecular structures of antiviral agents, 2,3-dihydroxybenzaldehyde 2,4-dinitrophenylhydrazone and 4-[(4-methylpiperazin-1-yl)imino]methyl-1,2-benzodiol

    SciTech Connect

    Gurskaya, G. V.; Zavodnik, V. E.; Zhukhlistova, N. E.; Kozlov, M. V.

    2008-07-15

    Two antiviral agents, namely, 2,3-dihydroxybenzaldehyde 2,4-dinitrophenylhydrazone and 4-[(4-methylpiperazin-1-yl)imino]methyl-1,2-benzodiol, are studied by X-ray diffraction. The stereochemical features of the molecular structures of the compounds under investigation are discussed, and the possible correlation between the structure and biological activity with respect to hepatitis C virus RNA-dependent RNA polymerase is analyzed.

  13. Synthesis and Characterization of New Iron Phosphatooxalates: [( - 5H 14N 2] [Fe 4(C 2O 4) 3(HPO 4) 2(H 2O) 2] and [( - 5H 14N 2] [Fe 4(C 2O 4) 3(HPO 4) 2

    NASA Astrophysics Data System (ADS)

    Chang, Wen-Jung; Lin, Hsiu-Mei; Lii, Kwang-Hwa

    2001-02-01

    Two new organically templated iron(II) phosphatooxalates, [(S)-C5H14N2] [Fe4(C2O4)3(HPO4)2(H2O)2] (1) and [(S)-C5H14 N2] [Fe4(C2O4)3(HPO4)2] (2), have been synthesized under hydrothermal conditions and characterized by single-crystal X-ray diffraction and Mössbauer spectroscopy. Crystal data are as follows: compound 1, triclinic, P1 (No. 1), a=7.6999(4) Å, b=7.9542(4) Å, c=9.8262(5) Å, α=74.8444(7)°, β=81.7716(8)°, γ=85.4075(8)°, V=574.34(8) Å3, Z=1, and R1=0.0255; compound 2, monoclinic, P21 (No. 4), a=7.5943(8) Å, b=7.8172(8) Å, c=18.318(2) Å, β=99.111(2)°, V=1073.8(3) Å3, Z=2, and R1=0.0281. The structure of 1 consists of dimers of edge-sharing FeO6 octahedra that are linked by phosphate and oxalate groups to generate a three-dimensional framework with intersecting tunnels parallel to the [100] and [010] directions. Diprotonated (S)-2-methylpiperazinium cations are located at the intersections of these tunnels. Compound 1 crystallizes as a minor product when a racemic mixture of 2-methylpiperazine is used in the synthesis, and can be prepared as a major product with a small amount of 2 if optically pure (S)-2-methylpiperzine is used. The structure of 2 is similar to that of 1 except that the coordination around the iron centers in the dimer are square pyramidal and octahedral. The two compounds are the first 3-dimensional phosphatooxalates containing a chiral amine.

  14. 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

  15. Synthesis, crystal structure, infrared and Raman spectra of Sr{sub 4}Cu{sub 3}(AsO{sub 4}){sub 2}(AsO{sub 3}OH){sub 4}.3H{sub 2}O and Ba{sub 2}Cu{sub 4}(AsO{sub 4}){sub 2}(AsO{sub 3}OH){sub 3}

    SciTech Connect

    Dordevic, Tamara Karanovic, Ljiljana

    2008-11-15

    The two new compounds, Sr{sub 4}Cu{sub 3}(AsO{sub 4}){sub 2}(AsO{sub 3}OH){sub 4}.3H{sub 2}O (1) and Ba{sub 2}Cu{sub 4}(AsO{sub 4}){sub 2}(AsO{sub 3}OH){sub 3}(2), were synthesized under hydrothermal conditions. They represent previously unknown structure types and are the first compounds synthesized in the systems SrO/BaO-CuO-As{sub 2}O{sub 5}-H{sub 2}O. Their crystal structures were determined by single-crystal X-ray diffraction [space group C2/c, a=18.536(4) A, b=5.179(1) A, c=24.898(5) A, {beta}=93.67(3){sup o}, V=2344.0(8) A{sup 3}, Z=4 for 1; space group P4{sub 2}/n, a=7.775(1) A, c=13.698(3) A, V=828.1(2) A{sup 3}, Z=2 for 2]. The crystal structure of 1 is related to a group of compounds formed by Cu{sup 2+}-(XO{sub 4}){sup 3-} layers (X=P{sup 5+}, As{sup 5+}) linked by M cations (M=alkali, alkaline earth, Pb{sup 2+}, or Ag{sup +}) and partly by hydrogen bonds. In 1, worth mentioning is the very short hydrogen bond length, D...A=2.477(3) A. It is one of the examples of extremely short hydrogen bonds, where the donor and acceptor are crystallographically different. Compound 2 represents a layered structure consisting of Cu{sub 2}O{sub 8} centrosymmetric dimers crosslinked by As1{phi}{sub 4} tetrahedra, where {phi} is O or OH, which are interconnected by Ba, As2 and hydrogen bonds to form a three-dimensional network. The layers are formed by Cu{sub 2}O{sub 8} centrosymmetric dimers of CuO{sub 5} edge-sharing polyhedra, crosslinked by As1O{sub 4} tetrahedra. Vibrational spectra (FTIR and Raman) of both compounds are described. The spectroscopic manifestation of the very short hydrogen bond in 1, and ABC-like spectra in 2 were discussed. - Graphical abstract: The two new compounds, Sr{sub 4}Cu{sub 3}(AsO{sub 4}){sub 2}(AsO{sub 3}OH){sub 4}.3H{sub 2}O (1) and Ba{sub 2}Cu{sub 4}(AsO{sub 4}){sub 2}(AsO{sub 3}OH){sub 3}(2), were synthesized under hydrothermal conditions. They represent previously unknown structure types and are the first compounds synthesized in the

  16. A [4 + 4] 2-pyridone approach to taxol. 3. Stereocontrol during elaboration of the cyclooctane.

    PubMed

    Lee, Y G; McGee, K F; Chen, J; Rucando, D; Sieburth, S M

    2000-10-01

    Intramolecular photocycloaddition of 2-pyridones connected through a four-carbon tether (6-[4-(1,2-dihydro-1-methyl-2-oxo-3-pyridinyl)-4-[[(1,1-dimethylethyl)++ +dimethylsilyl]oxy]butyl]-4-methoxy-1,3-dimethyl-2(1H)-pyridinone) yields a single tetracyclic product with four new stereogenic centers. The diastereoselectivity of this [4 + 4] reaction is fully controlled by a stereogenic carbon of the tether. Treatment of the photoproduct with osmium tetraoxide transforms the alkene to a diol and the enol ether to an alpha-hydroxy ketone, with stereocontrol dictated by nearby lactams that block one face of each alkene. Allylmagnesium bromide addition to the ketone also yields a single diastereomer, but unexpectedly this product results from approach of the nucleophile to the most-hindered face of the ketone. Study of this reaction in a model system has found the allylic nucleophile to be unique, with nonallylic reagents approaching along the expected, least-hindered path. This contrasteric addition likely results from coordination of the allylic nucleophile to the nearby amide. The amide can therefore act either as a steric shield or as a directing group. The three steps of photocycloaddition, cis-hydroxylation, and nucleophilic addition constructs both quaternary carbons of the cyclooctane and four of the five stereogenic centers found in the eight-membered ring of Taxol.

  17. The First Open-Framework Cadmium Phosphate, K 4[Cd 3(HPO 4) 4(H 2PO 4) 2], with a Layered Structure

    NASA Astrophysics Data System (ADS)

    Jayaraman, K.; Vaidhyanathan, R.; Natarajan, Srinivasan; Rao, C. N. R.

    2001-12-01

    A layered cadmium phosphate of the formula K4[(Cd3(HPO4)4(H2PO4)2], I, containing six-membered apertures, constituting the first example of an open-framework cadmium phosphate, has been synthesized under hydrothermal conditions. Crystal data: monoclinic, P21/n (No. 14), a=9.0698(3), b=6.7341(3), and c=18.2663(7) Å, β=93.092(1)°, V=1114.03 Å3, Z=4. The structure consists of a network of CdO6 octahedra and PO3(OH) and PO2(OH)2 tetrahedra forming a spiro unit, which are connected through Cd2O2 two-membered rings forming one-dimensional chains. The chains are further connected forming two-dimensional macroanionic layers with six-membered apertures possessing hanging phosphate units on either side of the layer. The layers are stabilized by strong hydrogen bond interactions between the terminal P-OH groups forming pseudo channels in which the charge-compensating extraframework K+ ions are located. The presence of the spiro unit and the infinite one-dimensional Cd-O-Cd chains, along with the hanging phosphates are noteworthy structural features.

  18. Reaction of 2,2,4,4-tetrakis(trifluoromethyl)-1,3-dithiethane with N-vinyl compounds

    PubMed Central

    Marshall, Will

    2013-01-01

    Summary The reaction of hexafluorothioacetone dimer (2,2,4,4-tetrakis(trifluoromethyl)-1,3-dithiethane, 1) with vinylamides leads to the rapid formation of [2 + 2] cycloadducts: 4-amino-2,2-bis(trifluoromethyl)thietanes. The reaction proceeds in polar solvents (DMF, DMSO) in the absence of a catalyst at elevated temperature producing the corresponding cycloadducts in 47–86% yield. The reaction of N-vinylimidazole unexpectedly led to the formation of the corresponding 1-(hexafluoroisopropyl)-3-vinyl-1,3-dihydro-2H-imidazole-2-thione (5). The structure of this compound, along with the structures of two new thietanes was confirmed by single crystal X-ray diffraction. PMID:24367424

  19. Superconductivity enhanced by Se doping in Eu3Bi2(S,Se)4F4

    NASA Astrophysics Data System (ADS)

    Zhang, P.; Zhai, H. F.; Tang, Z. J.; Li, L.; Li, Y. K.; Chen, Q.; Chen, J.; Wang, Z.; Feng, C. M.; Cao, G. H.; Xu, Z. A.

    2015-07-01

    We investigated the negative-chemical-pressure effect of Eu3Bi2S4-x Se x F4 (0 ≤ x ≤ 2.0) by the partial substitution of S with Se. The crystalline lattice substantially expands as Se is doped, suggesting an effective negative chemical pressure. With Se/S doping, the charge-density-wave-like anomaly is suppressed, and meanwhile the superconducting transition temperature (T_c) is enhanced. For x = 2.0 , T c reaches 3.35 K and bulk superconductivity is confirmed by the strong diamagnetic signal, with shielding volume fraction over 90%. Magnetic-susceptibility, specific-heat and Hall-effect measurements reveal that the Se/S doping increases the carrier density, corresponding to the increase of the average Eu valence. Our work provides a rare paradigm of negative-chemical-pressure effect.

  20. 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.

  1. Polyimides from 2,3,3',4'-Biphenyltetracarboxylic Dianhydride and Aromatic Diamines

    NASA Technical Reports Server (NTRS)

    Hergenrother, Paul M. (Inventor); Smith, Joseph G. (Inventor); Connell, John W. (Inventor); Watson, Kent A. (Inventor)

    2005-01-01

    The present invention relates generally to polyimides. It relates particularly to novel polyimides prepared from 2,3, 3',4' -biphenyltetracarboxylic dianhydride and aromatic diamines. These novel polyimides have low color, good solubility, high thermal emissivity, low solar absorptivity and high tensile strength.

  2. 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.

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

    DOEpatents

    Lee, Kien-Yin

    1986-01-01

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

  4. 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

  5. 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.

  6. 2-Arylidene-4-(4-phenoxy-phenyl)but-3-en-4-olides: synthesis, reactions and biological activity.

    PubMed

    Husain, Asif; Khan, M S Y; Hasan, S M; Alam, M M

    2005-12-01

    2-Arylidene-4-(4-phenoxy-phenyl)but-3-en-4-olides (1-17) were prepared from 3-(4-phenoxy-benzoyl)propionic acid and aromatic aldehydes. Some of the selected butenolides were reacted with ammonia and benzylamine to give corresponding 3-arylidene-5-(4-phenoxy-phenyl)-2(3H)-pyrrolones (18-23) and 3-arylidene-5-(4-phenoxy-phenyl)-1-benzyl-2(3H)-pyrrolones (24-29) respectively, which were characterized on the basis of 1H-, 13C-NMR, Mass spectrometric data and elemental analysis results. These compounds were tested for anti-inflammatory and antimicrobial actions. The compounds, which showed significant anti-inflammatory activity, were screened for their analgesic and ulcerogenic activities. Five new compounds (5, 6, 7, 25 and 26), out of 29 showed very good anti-inflammatory activity in the carrageenan induced rat paw edema test, with significant analgesic activity in the acetic acid induced writhing test together with negligible ulcerogenic action. Antibacterial activity against Staphylococcus aureus and Escherichia coli as well as antifungal activity against Candida albicans were expressed as the corresponding minimum inhibitory concentration (MIC) values. Compound 21, 22 and 23 showed excellent activity against C. albicans with MIC-10 microg/ml. Out of the above-mentioned compounds, 22 and 23 also showed good activity against S. aureus with MIC-20 and 15 microg/ml respectively. PMID:15878219

  7. Poly[μ(3)-aqua-μ(2)-2,4-dinitro-phenolato-rubidium(I)].

    PubMed

    Yang, Zhangqin; Hu, Mancheng; Wang, Xiuhang

    2007-01-01

    The asymmetric unit of the title compound, [Rb(C(6)H(3)N(2)O(5))(H(2)O)](n), comprises a rubidium cation, a 2,4-dinitro-phenoxide anion and a water mol-ecule. The Rb(+) cation is 11-coordinated by O atoms from 2,4-dinitro-phenolate anions and water mol-ecules. The metal centre is firstly coordinated by two μ(3)-H(2)O to form a one-dimensional ladder-shaped unit, [Rb(2)(μ(3)-H(2)O)(2)], which is further linked by 2,4-dinitro-phenolate to give the three-dimensional framework of the title compound. The crystal structure involves O-H⋯O hydrogen bonds. PMID:21200571

  8. Transition probabilities for the 3s2 3p(2P0)-3s3p2(4P) intersystem lines of Si II

    NASA Technical Reports Server (NTRS)

    Calamai, Anthony G.; Smith, Peter L.; Bergeson, S. D.

    1993-01-01

    Intensity ratios of lines of the spin-changing 'intersystem' multiplet of S II (4P yields 2P0) at 234 nm have been used to determine electron densities and temperatures in a variety of astrophysical environments. However, the accuracy of these diagnostic calculations have been limited by uncertainties associated with the available atomic data. We report the first laboratory measurement, using an ion-trapping technique, of the radiative lifetimes of the three metastable levels of the 3s3p2 4P term of Si II. Our results are 104 +/- 16, 406 +/- 33, and 811 +/- 77 micro-s for lifetimes of the J = 1/2, 5/2, and 3/2 levels, respectively. A-values were derived from our lifetimes by use of measured branching fractions. Our A-values, which differ from calculated values by 30 percent or more, should give better agreement between modeled and observed Si II line ratios.

  9. catena-Poly[[dianilinedichloridocopper(II)]-μ(2)-2,5-bis-(4-pyrid-yl)-1,3,4-oxadiazole].

    PubMed

    Meng, Qinglong; Wu, Yiming; Zhang, Chi

    2009-01-01

    In the title compound, [CuCl(2)(C(6)H(7)N)(2)(C(12)H(8)N(4)O)](n), the Cu atom, located on an inversion center, is coordinated by four N atoms from two aniline ligands and two 2,5-bis-(4-pyrid-yl)-1,3,4-oxadiazole ligands. Two Cl atoms lying above and below the plane formed by these four N atoms inter-act weakly with the Cu atom [Cu-Cl = 2.7870 (7) Å]. The trans 2,5-bis-(4-pyrid-yl)-1,3,4-oxadiazole ligands act as bridging ligands, linking adjacent Cu atoms and forming a one-dimensional coordination polymer. Two anilines coordinate with each Cu atom as terminal groups. The structure contains two classical N-H⋯Cl and two non-classical C-H⋯Cl hydrogen bonds. PMID:21579986

  10. Synthesis, crystal structure and physico-chemical properties of 3,3'-[(4-hydroxyphenyl)methyl] bis-(4-hydroxy-2H-chromen-2-one).

    PubMed

    Elenkova, Denitsa; Morgenstern, Bernd; Manolov, Ilia; Milanova, Maria

    2014-01-01

    The compound 3,3'-[(4-Hydroxyphenyl)methyl]bis-(4-hydroxy-2H-chromen-2-one) was synthesized by the Knoevenagel reaction. Crystals, suitable for X-ray data collection, were grown by slow evaporation from an ethanol solution. The product 3,3'-[(4-Hydroxyphenyl)methyl]bis-(4-hydroxy-2H-chromen-2-one) · ethanol crystallizes in the monoclinic system, space group P2(1)/n. The ultraviolet/visible absorption spectra in different solvents were recorded. Sensitivity of the compound to solvent polarity and hydrogen bonding with protic (ethanol, H(2)O) and aprotic (dimethylsulfoxide, acetonitrile) solvents was detected. Based on (1)H-NMR spectroscopy as well as on potentiometric and UV/vis titration experiments the acid dissociation constants for 3,3'-[(4-Hydroxyphenyl)methyl]bis-(4-hydroxy-2H-chromen-2-one) were estimated. PMID:25551711

  11. Effective participation of Li4(NH2)3BH4 in the dehydrogenation pathway of the Mg(NH2)2-2LiH composite.

    PubMed

    Amica, G; Cova, F; Arneodo Larochette, P; Gennari, F C

    2016-07-21

    Lithium fast-ion conductors have shown positive effects on the hydrogen storage properties of the Li-Mg-N-H system. In the present work, Li4(NH2)3BH4 doped Mg(NH2)2-2LiH was formed by milling the 2LiNH2-MgH2-0.2LiBH4 composite and posterior annealing under hydrogen pressure to reduce the kinetic barrier of the Li-Mg-N-H system. The effect of repetitive dehydrogenation/rehydrogenation cycles on the kinetic and thermodynamic performance was evaluated. The dehydrogenation rate in the doped composite was twice that in the un-doped sample at 200 °C, while hydrogenation was 20 times faster. The activation energy decreases by 9% due to the presence of Li4(NH2)3BH4 compared to the un-doped composite, evidencing its catalytic role. The presence of Li4(NH2)3BH4 in the composite stabilized the hydrogen storage capacity after successive sorption cycles. Thermodynamic studies revealed a variation in the pressure composition isotherm curves between the first dehydrogenation cycle and the subsequent. The Li4(NH2)3BH4 doped composite showed a sloped plateau region at higher equilibrium pressure in regard to the flat plateau of the un-doped composite. Detailed structural investigations revealed the effective influence of Li4(NH2)3BH4 in different reactions: the irreversible dehydrogenation in the presence of MgH2 and the reversible hydrogen release when it reacts with Li2Mg2(NH)3. The role of Li4(NH2)3BH4 in improving the dehydrogenation kinetics is associated with the weakening of the N-H bond and the mobile small ion mass transfer enhancement. PMID:27328012

  12. Solid solutions and phase transitions in langbeinites (I): M+2Mn 2(SO 4) 3 ( M+ = K, NH 4, Tl)

    NASA Astrophysics Data System (ADS)

    Sarrión, M. L. Martinez; Clemente, A. Rodríquez; Vila, L. Mestres

    1989-06-01

    Solid solutions of general formula K x(NH 4) 2- xMn 2(SO 4) 3 (0 < x < 2) and K yTl 2- yMn 2(SO 4) 3 (0 < y < 2) have been prepared. All of the phases within the composition range studied have been established, and their cubic symmetry at room temperature has been confirmed. The cell parameters for each member of the solid solutions have been determined. The substitution has been found to be homogeneous. Differential scanning calorimetry experiments of solid solution with x = 2.00, 1.81, and 1.49, and y = 2.00 and 1.79 have been carried out in order to study the transition mechanism in the ferroelastic langbeinite K 2Mn 2(SO 4) 3. The Tc for the phase transition P2 13- P2 12 12 1 is -75.9°C. The mixed crystals of NH +4 show phase transition up to 10% substitution, with a decrease in both Tc and ΔH. On the other hand, the phase transition disappears in the mixed crystals of Tl +. The size of the M+ ion plays an important role in the phase transition.

  13. Crystal structure of Rb{sub 2}[Ti(VO{sub 2}){sub 3}(PO{sub 4}){sub 3}

    SciTech Connect

    Yakubovich, O. V. Yakovleva, E. V.; Dimitrova, O. V.

    2010-03-15

    The crystal structure of the new compound Rb{sub 2}[Ti(VO{sub 2}){sub 3}(PO{sub 4}){sub 3}] obtained by hydrothermal synthesis in the RbCl-TiPO{sub 4}-V{sub 2}O{sub 5}-B{sub 2}O{sub 3}-H{sub 2}O system (a = 13.604(2) A, c = 9.386(2) A, sp. gr. P6cc, Z = 4, {rho}{sub calcd} = 3.32 g/cm{sup 3}) has been studied by X-ray diffraction (Xcalibur-S-CCD diffractometer, R = 0.038). It is shown that the isotypism of Rb{sub 2}[Ti(VO{sub 2}){sub 3}(PO{sub 4}){sub 3}] and Cs{sub 2}[Ti(VO{sub 2}){sub 3}(PO{sub 4}){sub 3}] is caused by the flexibility of a mixed anionic framework composed of phosphorus tetrahedra, vanadium five-vertex polyhedra, and titanium octahedra (bases of the crystal structures of these compounds). The topological correlations between the structures of titanium-vanadyl phosphates and benitoite and beryl silicates are analyzed.

  14. Electron donor-acceptor interaction of 3,4-dimethylaniline with 2,3-dicyano-1,4-naphthoquinone

    NASA Astrophysics Data System (ADS)

    Neelgund, Gururaj M.; Magadum, Subash R.; Budni, M. L.

    2011-01-01

    The electron donor-acceptor (EDA) interaction between 2,3-dicyano-1,4-naphthoquinone (DCNQ) and 3,4-dimethylaniline (3,4-DMA) is studied in chloroform, dichloromethane and 1:1 (v/v) mixture of chloroform and dichloromethane. The rate of formation of the product was measured as a function of time using UV-vis spectrophotometer. The formation constant ( K) and molar extinction coefficient ( ɛ) values for the formation of EDA complex were evaluated in the temperature range of 20-35 °C. The pseudo-first-order rate constant ( k1) and the second-order rate constant ( k2) for the disappearance of EDA complex and for the formation of product were evaluated. The activation parameters (Δ H#, Δ S# and Δ G#) of the reaction were determined by temperature dependence of rate constants using the Arrhenius plots. The effect of relative permittivity of the medium on the reaction is discussed. The observed results indicate that formation of final product proceeds through initial formation of EDA complex as an intermediate. The product of the reaction was purified by column chromatography method and identified as 3-( N-3,4-dimethyl-phenylamino)-2-cyano-1,4-naphthoquinone by elemental analysis, IR and NMR spectroscopy. On the basis of kinetic, analytical and spectroscopic results, a plausible mechanism for the formation of EDA complex and its transformation into product is proposed.

  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. Absolute Photoionization Cross Sections for Br2+ in the 4 p --> 4d and 3d --> 4p Energy Regions

    NASA Astrophysics Data System (ADS)

    Aguilar, A.; Juarez, A. M.; Bilodeau, R. C.; Esteves, D. A.; Hardy, D. A.; Red, E. C.

    2011-05-01

    Absolute single photoionization cross-section measurements are reported for Br2+ in the 31 eV to 46 eV and 64 eV to 72 eV photon energy ranges. The first energy range includes the low-lying 2P3 / 2 , 1 / 2 and 2D5 / 2 , 3 / 2 metastable state thresholds and extends for 10 eV above the 4S3 / 2 ground state threshold. Strong photoexcitation-autoionization resonances due to 4p --> nd transitions are seen in the cross-section spectrum and identified based on a quantum-defect analysis of the series. The systematic behavior of the quantum defect parameter of some of the Rydberg series observed in the Br2+ spectrum as well as in previously measured Se+ spectrum, are analyzed as a function of the nuclear charge. The 64 eV to 72 eV energy range contains discrete structure that arises from 3d --> np excitations. The R-matrix photoionization cross section calculations of Cummings and O'Sullivan, PRA, 54 (1996) are compared to our absolute cross section measurements in this energy range. Absolute single photoionization cross-section measurements are reported for Br2+ in the 31 eV to 46 eV and 64 eV to 72 eV photon energy ranges. The first energy range includes the low-lying 2P3 / 2 , 1 / 2 and 2D5 / 2 , 3 / 2 metastable state thresholds and extends for 10 eV above the 4S3 / 2 ground state threshold. Strong photoexcitation-autoionization resonances due to 4p --> nd transitions are seen in the cross-section spectrum and identified based on a quantum-defect analysis of the series. The systematic behavior of the quantum defect parameter of some of the Rydberg series observed in the Br2+ spectrum as well as in previously measured Se+ spectrum, are analyzed as a function of the nuclear charge. The 64 eV to 72 eV energy range contains discrete structure that arises from 3d --> np excitations. The R-matrix photoionization cross section calculations of Cummings and O'Sullivan, PRA, 54 (1996) are compared to our absolute cross section measurements in this energy range. This work is

  17. Non-centrosymmetric Rb2Mn2(MoO4)3

    PubMed Central

    Bouzidi, Chahira; Zid, Mohamed Faouzi; Driss, Ahmed; Souilem, Amira

    2014-01-01

    The title compound, dirubidium dimanganese(II) tris­(tetra­oxo­molyb­date), Rb2Mn2(MoO4)3, was prepared by solid-state reactions. The structure can be described as being composed of MnO6 octa­hedra sharing corners with MoO4 tetra­hedra. The three-dimensional framework contains cavities in which the rubidium ions are located. The Rb+ cations are within distorted nine- and 12-vertex polyhedra. The pairs of different Mn2+ and Rb+ cations are each located on threefold rotation axes.. Rb2Mn2(MoO4)3 is isotypic with compounds of the Cs2 M 2Mo3O12 (M = Ni, Fe) family. A comparative structural description is provided between the structure of the title compound and those of related phases. Differences with structures such as alluaudite are discussed. PMID:25161508

  18. 2-[3,4-Dibut-oxy-5-(5-phenyl-1,3,4-oxadiazol-2-yl)-2-thien-yl]-5-phenyl-1,3,4-oxadiazole.

    PubMed

    Li, Hai-Lin; Zeng, Hai-Su; Kang, Si-Shun; Wang, Hai-Bo

    2008-07-05

    In the title compound, C(28)H(28)N(4)O(4)S, the dihedral angles between the central thio-phene ring and its pendant oxadiazole rings are 1.2 (3) and 9.8 (3)°. The dihedral angles between the oxadiazole and phenyl rings are 2.9 (3) and 1.8 (3)°. Some short intra-molecular C-H⋯O contacts occur.

  19. 2-[3,4-Dibut­oxy-5-(5-phenyl-1,3,4-oxadiazol-2-yl)-2-thien­yl]-5-phenyl-1,3,4-oxadiazole

    PubMed Central

    Li, Hai-lin; Zeng, Hai-su; Kang, Si-shun; Wang, Hai-bo

    2008-01-01

    In the title compound, C28H28N4O4S, the dihedral angles between the central thio­phene ring and its pendant oxadiazole rings are 1.2 (3) and 9.8 (3)°. The dihedral angles between the oxadiazole and phenyl rings are 2.9 (3) and 1.8 (3)°. Some short intra­molecular C—H⋯O contacts occur. PMID:21203138

  20. (4S)-(−)-4-Benzyl-2,2-dimethyl-3-o-toluoyl-1,3-oxazolidine

    PubMed Central

    Gzella, Andrzej K.; Chrzanowska, Maria; Dreas, Agnieszka; Meissner, Zofia

    2010-01-01

    The absolute configuration of the title compound, C20H23NO2, has been confirmed as 4S. The benzyl residue and H atom at the asymmetric C-atom centre occupy pseudo-axial and bis­ectional positions, respectively. The oxazolidine ring adopts an envelope conformation. In the crystal structure, the mol­ecular packing is stabilized by non-classical C—H⋯O hydrogen bonds. PMID:21589035

  1. Reductive transformation of 2,4-dichlorophenoxyacetic acid by nanoscale and microscale Fe3O4 particles.

    PubMed

    Si, You B; Fang, Guo D; Zhou, Jing; Zhou, Dong M

    2010-04-01

    Reductive transformation of 2,4-dichlorophenoxyacetic acid (2,4-D) by nanoscale and microscale Fe(3)O(4) was investigated and compared. Disappearance of the parent species and formation of reaction intermediates and products were kinetically analyzed. Results suggest that the transformation of 2,4-D followed a primary pathway of its complete reduction to phenol and a secondary pathway of sequential reductive hydrogenolysis to 2,4-dichlorophenol (2,4-DCP), chlorophenol (2-CP, 4-CP) and phenol. About 65% of 2,4-D with initial concentration of 50 micro M was transformed within 48 h in the presence of 300 mg L(-1) nanoscale Fe(3)O(4), and the reaction rates increased with increasing dosage of nanoscale Fe(3)O(4). The decomposition of 2,4-D proceeded rapidly at optimum pH 3.0. Chloride was identified as a reduction product for 2,4-D in the magnetite-water system. Reductive transformation of 2,4-D by microscale Fe(3)O(4) was slower than that by nanoscale Fe(3)O(4). The reactions apparently followed pseudo-first-order kinetics with respect to the 2,4-D transformation. The degradation rate of 2,4-D decreased with the increase of initial 2,4-D concentration. In addition, anions had a significant adverse impact on the degradation efficiency of 2,4-D.

  2. (3R,4S)-3,4-Isopropyl­idenedioxy-3,4-dihydro-2H-pyrrole 1-oxide

    PubMed Central

    Flores, Mari Fe; Garcia, Pilar; M. Garrido, Narciso; Sanz, Francisca; Diez, David

    2011-01-01

    The title compound C7H11NO3 was prepared by intra­molecular nucleophilic displacement of 2,3-O-iso-propyl­idene-d-erythronolactol. There are two mol­ecules in the asymmetric unit, which are related by a pseudo-inversion centre. The crystal structure determination confirms unequivocally the configuration of the chiral centres as 3S,4R. In the crystal structure, inter­molecular C—H⋯O inter­actions link the mol­ecules (into infinite zigzag chains along the a axis. PMID:21754432

  3. Line strengths of the ν2 + ν3 and ν3 - ν2 bands of methane ( 12CH 4)

    NASA Astrophysics Data System (ADS)

    Hilico, J. C.; Loete, M.; Brown, L. R.

    1992-03-01

    The individual linestrengths of two related bands of 12CH 4, ν2 + ν3 near 4545 cm -1 and ν3 - ν2 near 1484 cm -1, were measured with accuracies of 3% and 5%, respectively. In the analysis, an eight-term expansion of the dipole moment through second order was required to fit the strengths of transitions up to J' = 10 in ν2 + ν3 and J' = 12 in ν3 - ν2 and to explain the considerable perturbations observed. Application of this model reduced the rms deviations from 68% (zero-order) to 6.3% with the 248 selected lines of ν2 + ν2 and from 37% to 5.8% with 186 lines of ν3 - ν2. The integrated bandstrengths for the two bands, respectively, are 1.84(5) and 0.0085(4) cm -2·atm -1 at 296 K for a 100% sample of 12CH 4. Predictions of both bands of 12CH 4 and ν2 + ν3 of 13CH 4 are available for lines with strengths greater than 10 -6 cm -2·atm -1 at 296 K.

  4. Synthesis of chiral 2,3-disubstituted 1,4-diazabicyclo[2.2.2]octane derivatives.

    PubMed

    Periasamy, Mariappan; Edukondalu, Athukuri; Reddy, Polimera Obula

    2015-04-01

    Racemic 2,3-diaryl-1,4-diazabicyclo[2.2.2]octane (DABCO) derivatives are synthesized from the readily accessible piperazines in 50-64% yield by cyclization using ethylene bromide, triethylamine, and KI at 80 °C. The enantiomerically enriched 2,3-diphenylpiperazine and the 2,3-bis(1-naphthyl)piperazine derivatives are prepared by a resolution method using commercially available optically active acids, yielding the corresponding DABCO derivatives in 51-64% yield with up to 99% ee. This mild cyclization can also be applied to enantiopure camphanyldiamine derivatives, and the products are obtained in 72-86% yields.

  5. Redetermination of brackebuschite, Pb2Mn3+(VO4)2(OH)

    PubMed Central

    Lafuente, Barbara; Downs, Robert T.

    2016-01-01

    The crystal structure of brackebuschite, ideally Pb2Mn3+(VO4)2(OH) [dilead(II) manganese(III) vanadate(V) hydroxide], was redetermined based on single-crystal X-ray diffraction data of a natural sample from the type locality Sierra de Cordoba, Argentina. Improving on previous results, anisotropic displacement parameters for all non-H atoms were refined and the H atom located, obtaining a significant improvement of accuracy and an unambiguous hydrogen-bonding scheme. Brackebuschite belongs to the brackebuschite group of minerals with general formula A 2 M(T1O4)(T2O4)(OH, H2O), with A = Pb2+, Ba, Ca, Sr; M = Cu2+, Zn, Fe2+, Fe3+, Mn3+, Al; T1 = As5+, P, V5+; and T2 = As5+, P, V5+, S6+. The crystal structure of brackebuschite is based on a cubic closest-packed array of O and Pb atoms with infinite chains of edge-sharing [Mn3+O6] octa­hedra located about inversion centres and decorated by two unique VO4 tetra­hedra (each located on a special position 2e, site symmetry m). One type of VO4 tetra­hedra is linked with the 1 ∞[MnO4/2O2/1] chain by one common vertex, alternating with H atoms along the chain, while the other type of VO4 tetra­hedra link two adjacent octa­hedra by sharing two vertices with them and thereby participating in the formation of a three-membered Mn2V ring between the central atoms. The 1 ∞[Mn3+(VO4)2OH] chains run parallel to [010] and are held together by two types of irregular [PbOx] polyhedra (x = 8, 11), both located on special position 2e (site symmetry m). The magnitude of the libration component of the O atoms of the 1 ∞[Mn3+(VO4)2OH] chain increases linearly with the distance from the centerline of the chain, indicating a significant twisting to and fro of the chain along [010]. The hy­droxy group bridges one Pb2+ cation with two Mn3+ cations and forms an almost linear hydrogen bond with a vanadate group of a neighbouring chain. The O⋯O distance of this inter­action determined from the structure refinement agrees well with

  6. 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

  7. Synthesis of well dispersed uniform sub-4 nm Y2O3:Eu3+ colloidal nanocrystals.

    PubMed

    Zhao, Dan; Seo, Seokjun; Zhang, Haibo; Bae, Byeong-Soo; Qin, Weiping

    2010-03-01

    Well dispersed uniform sub-4 nm Y2O3:Eu colloidal nanocrystals have been synthesized through the non-hydrolytic high-temperature thermal decomposition technique. The as-synthesized nanocrystals can be stably dispersed in nonpolar solvents due to the capping organic ligands on their surface. Compared with bulk materials, the nanocrystals exhibited different luminescence features, including the intensity enhancement of the 5D0 --> 7F4 transition observed in the emission spectrum.

  8. High Temperature Transfer Molding Resins Based on 2,3,3',4'-Biphenyltetracarboxylic Dianhydride

    NASA Technical Reports Server (NTRS)

    Smith, J. G., Jr.; Connell, J. W.; Hergenrother, P. M.; Yokota, R.; Criss, J. M.

    2002-01-01

    As part of an ongoing effort to develop materials for resin transfer molding (RTM) processes to fabricate high performance/high temperature composite structures, phenylethynyl containing imides have been under investigation. New phenylethynyl containing imide compositions were prepared using 2,3,3',4'-biphenyltetracarboxylic dianhydride (a-BPDA) and evaluated for cured glass transition temperature (Tg), melt flow behavior, and for processability into flat composite panels via RTM. The a-BPDA imparts a unique combination of properties that are desirable for high temperature transfer molding resins. In comparison to its symmetrical counterpart (i.e. 3,3',4,4'-biphenyltetracarboxylic dianhydride), a-BPDA affords oligomers with lower melt viscosities and when cured, higher Tgs. Several candidates exhibited the appropriate combination of properties such as a low and stable melt viscosity required for RTM processes, high cured Tg, and moderate toughness. The chemistry, physical, and composite properties of select resins will be discussed.

  9. 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

  10. Metastability in the MgAl2O4-Al2O3 System

    DOE PAGES

    Wilkerson, Kelley R.; Smith, Jeffrey D.; Hemrick, James G.

    2014-07-22

    Aluminum oxide must take a spinel form ( γ-Al2O3) at elevated temperatures in order for extensive solid solution to form between MgAl2O4 and α-Al2O3. The solvus line between MgAl2O4 and Al2O3 has been defined at 79.6 wt% Al2O3 at 1500°C, 83.0 wt% Al2O3 at 1600°C, and 86.5 wt% Al2O3 at 1700°C. A metastable region has been defined at temperatures up to 1700°C which could have significant implications for material processing and properties. Additionally, initial processing could have major implications on final chemistry. The spinel solid solution region has been extended to form an infinite solid solution with Al2O3 at elevatedmore » temperatures. A minimum in melting at 1975°C and a chemistry of 96 wt% Al2O3 rather than a eutectic is present, resulting in no eutectic crystal formation during solidification.« less

  11. High-temperature deformation and microstructural analysis for Si3N4-Sc2O3

    NASA Technical Reports Server (NTRS)

    Cheong, Deock-Soo; Sanders, William A.

    1990-01-01

    It was indicated that Si3N4 doped with Sc2O3 may exhibit high temperature mechanical properties superior to Si3N4 systems with various other oxide sintered additives. High temperature deformation of samples was studied by characterizing the microstructures before and after deformation. It was found that elements of the additive, such as Sc and O, exist in small amounts at very thin grain boundary layers and most of them stay in secondary phases at triple and multiple grain boundary junctions. These secondary phases are devitrified as crystalline Sc2Si2O7. Deformation of the samples was dominated by cavitational processes rather than movements of dislocations. Thus the excellent deformation resistance of the samples at high temperature can be attributed to the very small thickness of the grain boundary layers and the crystalline secondary phase.

  12. Effects of high-temperature O2 annealing on Al2O3 blocking layer and Al2O3/Si3N4 interface for MANOS structures

    NASA Astrophysics Data System (ADS)

    Xu, Zhongguang; Zhu, Chenxin; Huo, Zongliang; Zhao, Shengjie; Liu, Ming

    2012-05-01

    In this paper, we have investigated the effects of O2 post-deposition annealing (PDA) on metal/Al2O3/Si3N4/SiO2/Si (MANOS) devices. Compared with low-energy plasma oxygen pre-treatment and the N2 PDA process, the O2 PDA process can lead to a significant retention improvement. The improvement is attributed to the removal of oxygen vacancies in Al2O3 block oxide and the oxygen incorporation at the Si3N4/Al2O3 interfacial layer which is determined by x-ray photoelectron spectroscopy (XPS) depth profiling and electrical characteristics. Metal/Al2O3/SiO2/Si (MAOS) devices are also studied to confirm these effects. As a result, we consider that the O2 PDA process is a crucial process for future MANOS-type memory devices.

  13. 75 FR 23572 - Airworthiness Directives; Airbus Model A300 B2-1C, B2-203, B2K-3C, B4-103, B4-203, B4-2C...

    Federal Register 2010, 2011, 2012, 2013, 2014

    2010-05-04

    ... (75 FR 11428, March 11, 2010), for certain Airbus Model A300 B2-1C, B2-203, B2K-3C, B4-103, B4-203, B4... B2-1C, B2-203, B2K- 3C, B4-103, B4-203, B4-2C Airplanes; Model A310 Series Airplanes; and Model A300... applies to certain Airbus Model A300 B2-1C, B2-203, B2K-3C, B4-103, B4-203, B4-2C airplanes; Model...

  14. Platelet activating factor antagonist design: structure of methyl trans-5-(3,4-dimethoxyphenyl)-2,3,4,5-tetrahydro-2-oxo-4- furancarboxylate.

    PubMed

    Peterson, J R; Smillie, T J; Rogers, R D

    1989-02-15

    C14H16O6, Mr = 280.28, monoclinic, P2(1)/c, a = 6.070 (2), b = 9.526 (5), c = 22.418 (5) A, beta = 94.32 (2) degrees, V = 1293 A3, Z = 4, Dx = 1.44 g cm-3, lambda(Mo K alpha) = 0.71073 A, mu = 0.71 cm-1, F(000) = 592, T = 293 K, final R = 0.043 for 1400 observed [F0 greater than or equal to 5 sigma(F0)] reflections. The observed structure confirms a trans stereorelationship for the two substituents and an envelope conformation for the lactone ring. There is no crystallographically imposed symmetry. An analysis of the closest contacts in the cell lattice reveals two types of intermolecular interactions for this compound. PMID:2610971

  15. Platelet activating factor antagonist design: structure of methyl trans-5-(3,4-dimethoxyphenyl)-2,3,4,5-tetrahydro-2-oxo-4- furancarboxylate.

    PubMed

    Peterson, J R; Smillie, T J; Rogers, R D

    1989-02-15

    C14H16O6, Mr = 280.28, monoclinic, P2(1)/c, a = 6.070 (2), b = 9.526 (5), c = 22.418 (5) A, beta = 94.32 (2) degrees, V = 1293 A3, Z = 4, Dx = 1.44 g cm-3, lambda(Mo K alpha) = 0.71073 A, mu = 0.71 cm-1, F(000) = 592, T = 293 K, final R = 0.043 for 1400 observed [F0 greater than or equal to 5 sigma(F0)] reflections. The observed structure confirms a trans stereorelationship for the two substituents and an envelope conformation for the lactone ring. There is no crystallographically imposed symmetry. An analysis of the closest contacts in the cell lattice reveals two types of intermolecular interactions for this compound.

  16. Crystal structure of 2-amino-3-cyano-4-(4-meth-oxy-phen-yl)-4H-1-benzo-thieno[3,2-b]pyran.

    PubMed

    Bakhouch, Mohamed; El Yazidi, Mohamed; Kerbal, Abdelali; Saadi, Mohamed; El Ammari, Lahcen

    2015-12-01

    The three fused five- and six-membered rings in the title compound, C19H14N2O2S, are virtually coplanar, with the maximum deviation from the mean plane being 0.060 (1) Å. This benzothieno[3,2-b]pyran ring system is nearly perpendic-ular to the plane of the 4-meth-oxy-phenyl ring, forming a dihedral angle of 83.65 (5)°. In the crystal, mol-ecules are linked by pairs of N-H⋯N hydrogen bonds into inversion dimers. The dimeric units are further connected by an N-H⋯O hydrogen bond into a tape running along the b axis. The tapes are linked together by C-H⋯N and π-π inter-actions [centroid-centroid distance = 3.7743 (8) Å], forming a three-dimensional network. PMID:26870489

  17. Hydrothermal single-crystal growth in the systems Ag/Hg/X/O (X = VV, AsV): crystal structures of (Ag3Hg)VO4, (Ag2Hg2)3(VO4)4, and (Ag2Hg2)2(HgO2)(AsO4)2 with the unusual tetrahedral cluster cations (Ag3Hg)3+ and (Ag2Hg2)4+ and crystal structure of AgHgVO4.

    PubMed

    Weil, Matthias; Tillmanns, Ekkehart; Pushcharovsky, Dmitry Yu

    2005-03-01

    Single crystals of (Ag3Hg)VO4 (I), (Ag2Hg2)3(VO4)4 (II), AgHgVO4 (III), and (Ag2Hg2)2(HgO2)(AsO4)2 (IV) were grown under hydrothermal conditions (250 degrees C, 5 d) from starting mixtures of elementary mercury, silver nitrate, ammonium vanadate, and disodium hydrogenarsenate, respectively. All crystal structures were determined from X-ray diffraction data, and their chemical compositions were confirmed by electron microprobe analysis. I crystallizes in the tillmannsite structure, whereas II-IV adopt new structure types: (I) I4, Z = 2, a = 7.7095(2) A, c = 4.6714(2) A, 730 structure factors, 24 parameters, R[F2 > 2sigma(F2)] = 0.0365; (II) I42d, Z = 4, a = 12.6295(13) A, c = 12.566(3) A, 1524 structure factors, 55 parameters, R[F2 > 2sigma(F2)] = 0.0508; (III) C2, Z = 4, a = 9.9407(18) A, b = 5.5730(8) A, c = 7.1210(19) A, beta = 94.561(10) degrees , 1129 structure factors, 48 parameters, R[F2 > 2sigma(F2)] = 0.0358; (IV) P31c, Z = 2, a = 6.0261(9) A, c = 21.577(4) A, 1362 structure factors, 52 parameters, R[F2 > 2sigma(F2)] = 0.0477. The most striking structural features of I, II, and IV are the formation of tetrahedral cluster cations (Ag3Hg)3+ and (Ag2Hg2)4+, respectively, built of statistically distributed Ag and Hg atoms with a metal-metal distance of about 2.72 A. The electronic structure of these clusters can formally be considered as two-electron-four-center bonding. The crystal structure of III differs from the protrusive structure types insofar as silver and mercury are located on distinct crystallographic sites without a notable metal-metal interaction >3.55 A. All crystal structures are completed by tetrahedral oxo anions XO4(3-) (X = VV, AsV) and for IV additionally by a mercurate group, HgO2(2-).

  18. Electron impact mass spectral fragmentation of 3a,5-disubstituted 1, 3-diphenyl-3a,4,5,6-tetra-hydro-3H-1,2,4-triazolo[4,3-a][1, 5]benzo-diazepines.

    PubMed

    Xu, J; Zhang, Q; Wang, C

    2000-01-01

    The mass spectrometric behaviour of six 3a,5-disubstituted 1, 3-diphenyl-3a,4,5,6-tetrahydro-3H-1,2,4-triazolo[4,3-a][1, 5]benzodiazepines has been studied with the aid of mass-analyzed ion kinetic energy spectrometry and accurate mass measurements under electron impact ionization. All compounds show a tendency to eliminate (substituted) styrene molecules, aryl radicals, arylmethyl radicals or phenylnitrene (PhN:). All of the resulting fragment ions, except [M - PhN:](+.), could further undergo a reverse [2 + 3] cycloaddition. The [M - PhN:](+.) ions could further lose styrene derivatives and undergo a ring enlargement rearrangement. The molecular ions also show a tendency to eliminate a phenyl radical, and the [M - Ph](+) ions could eliminate styrene derivatives. The [M - R(1)CH = CH(2)](+.) ions could further lose NH(2) to yield stable tetracyclic 1,3-diphenyl-1,2,4-triazolo[4,3-d]phenanthridine ions, which could further lose benzonitrile, or undergo a reverse [2 + 3] cycloaddition. The molecular ions could also undergo a reverse [2 + 3] cycloaddition to produce N-phenylbenzonitrile imine ions and 2, 4-disubstituted 2,3-dihydro-1H-1,5-benzodiazepine ions, whose further fragmentations were also investigated.

  19. FT-IR, FT-Raman and molecular docking study of ethyl 4-(2-(4-oxo-3-phenethyl-3,4-dihydroquinazolin-2-ylthio)acetamido)benzoate

    NASA Astrophysics Data System (ADS)

    El-Azab, Adel S.; Mary, Y. Sheena; Panicker, C. Yohannan; Abdel-Aziz, Alaa A.-M.; Al-Suwaidan, Ibrahim A.; Van Alsenoy, C.

    2016-05-01

    FT-IR and FT-Raman spectra of ethyl 4-(2-(4-oxo-3-phenethyl-3,4-dihydroquinazolin-2-ylthio)acetamido)benzoate were recorded, assigned and compared with theoretical results. Stability of the molecule arising from hyperconjugative interactions, charge delocalization has been analyzed using natural bond orbital analysis. From the optimized geometry of the molecule, molecular electrostatic potential, nonlinear optical properties and frontier molecular orbitals of the title compound were performed at the DFT level. From the molecular electrostatic potential map, it is evident that the maximum negative region is localized over the sulphur atoms and N3 atom of triazole ring and the maximum positive region is localized on NH group, indicating a possible site for nucleophilic attack. The predicted nonlinear optical properties of the title compound are much greater than that of urea. The molecular docking studies show that the docked ligand, title compound forms a stable complex with pyrrole inhibitor and gives a binding affinity value of -9.5 kcal/mol and this results suggest that the compound might exhibit inhibitory activity against pyrrole inhibitor.

  20. Pressure-enhanced superconductivity in Eu3Bi2S4F4

    DOE PAGES

    Luo, Yongkang; Zhai, Hui -Fei; Zhang, Pan; Xu, Zhu -An; Cao, Guang -Han; Thompson, J. D.

    2014-12-17

    The pressure effect on the newly discovered charge-transferred BiS2-based superconductor, Eu3Bi2S4F4, with a Tc of 1.5 K at ambient pressure, is investigated by transport and magnetic measurements. Accompanied with the enhancement of metallicity under pressures, the onset superconducting transition temperature increases abruptly around 1.0 GPa, reaching ~10.0 K at 2.26 GPa. Alternating current magnetic susceptibility measurements indicate that a new superconducting phase with a higher Tc emerges and dominates at high pressures. In the broad pressure window of 0.68GPa≤p≤2.00 GPa, the high-Tc phase coexists with the low-Tc phase. Hall effect measurements reveal a significant difference in electronic structures between themore » two superconducting phases. As a result, our work devotes the effort to establish the commonality of pressure effect on the BiS2-based superconductors, and also uncovers the importance of electron carrier density in the high-Tc phase.« less

  1. 10 CFR 960.3-1-4-2 - Site nomination for characterization.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 10 Energy 4 2010-01-01 2010-01-01 false Site nomination for characterization. 960.3-1-4-2 Section 960.3-1-4-2 Energy DEPARTMENT OF ENERGY GENERAL GUIDELINES FOR THE PRELIMINARY SCREENING OF POTENTIAL SITES FOR A NUCLEAR WASTE REPOSITORY Implementation Guidelines § 960.3-1-4-2 Site nomination...

  2. Identification of 2-[4-[(4-Methoxyphenyl)methoxy]-phenyl]acetonitrile and Derivatives as Potent Oct3/4 Inducers.

    PubMed

    Cheng, Xinlai; Dimou, Eleni; Alborzinia, Hamed; Wenke, Frank; Göhring, Axel; Reuter, Stefanie; Mah, Nancy; Fuchs, Heiko; Andrade-Navarro, Miguel A; Adjaye, James; Gul, Sheraz; Harms, Christoph; Utikal, Jochen; Klipp, Edda; Mrowka, Ralf; Wölfl, Stefan

    2015-06-25

    Reprogramming somatic cells into induced-pluripotent cells (iPSCs) provides new access to all somatic cell types for clinical application without any ethical controversy arising from the use of embryonic stem cells (ESCs). Established protocols for iPSCs generation based on viral transduction with defined factors are limited by low efficiency and the risk of genetic abnormality. Several small molecules have been reported as replacements for defined transcriptional factors, but a chemical able to replace Oct3/4 allowing the generation of human iPSCs is still unavailable. Using a cell-based High Throughput Screening (HTS) campaign, we identified that 2-[4-[(4-methoxyphenyl)methoxy]phenyl]acetonitrile (1), termed O4I1, enhanced Oct3/4 expression. Structural verification and modification by chemical synthesis showed that O4I1 and its derivatives not only promoted expression and stabilization of Oct3/4 but also enhanced its transcriptional activity in diverse human somatic cells, implying the possible benefit from using this class of compounds in regenerative medicine. PMID:25898186

  3. A global three-dimensional model of the circulation and chemistry of CFCl3, CF2Cl2, CH3CCl3, CCl4, and N2O

    NASA Technical Reports Server (NTRS)

    Golombek, A.; Prinn, R. G.

    1986-01-01

    The use of a three-dimensional spectral model to study the tropospheric and stratospheric circulation, chemistry, and photochemistry of the CFCl3, CF2Cl2, CH3CCl3, CCl4, and N2O atmospheric species is examined. The components of the model are described. Lifetime, regional, and global trends and budgets for the species are evaluated. Calculated horizontal, vertical, and temporal distributions of the atmospheric species are compared with observations; good correlation is detected. The differences observed between calculated and observed surface distributions of CH3CCl3 and the vertical distribution of CCl4 are analyzed. The calculated global atmospheric lifetimes of CFCl3, CF2Cl2, CCl4, and N2O are 73, 210, 48, and 182 years, respectively.

  4. Thermodynamic Properties of α-Fe2O3 and Fe3O4 Nanoparticles

    DOE PAGES

    Spencer, Elinor C.; Ross, Nancy L.; Olsen, Rebecca E.; Huang, Baiyu; Kolesnikov, Alexander I.; Woodfield, Brian F.

    2015-04-21

    Here we comprehansively assessed the thermodynamic properties of hydrated α-Fe2O3 (hematite) and Fe3O4 (magnetite) nanoparticles. In addition to 9 nm Fe3O4, three α-e2O3nanoparticles samples of different sizes (11, 14, and 25 nm) and bulk α-e2O3 have been evaluated by inelastic neutron scattering methods. The contribution of the two-level magnetic spin flip transition to the heat capacity of the α-e2O3 particles has been determined. The isochoric heat capacity of the water confined on the surface of these two types of iron oxide particles have been calculated from their INS spectra, and is affected by the chemical composition of the underlying particle.more » Furthermore, the heat capacity and dynamics of the particle hydration layers appear to be influenced by a complex array of factors including particle size, water coverage, and possibly the magnetic state of the particle itself.« less

  5. Sintering, properties and fabrication of Si3N4 + Y2O3 based ceramics

    NASA Technical Reports Server (NTRS)

    Quackenbush, C. L.; Smith, J. T.; Neil, J. T.; French, K. W.

    1983-01-01

    Pure silicon nitride shows a remarkable resistance to sintering without the use of densification additives. The present investigation is concerned with results which show the effect of chemical content on sinterability, taking into account the composition, raw material impurities, and processing contaminants. Aspects of sintering are discussed along with strength characteristics, and oxidation relations. Attention is given to phase field I and II materials, phase field III and IV materials, tungsten carbide and oxidation at 600 C, and studies involving shape fabrication by injection molding. It was found that in sintering Si3N4 + Y2O3 an increase in the amount of Y2O3 and, in particular, the addition of Al2O3 enhances the fluidity of the liquid phase.

  6. Monolithic thermally bonded Er3+, Yb3+:glass/Co2+:MgAl2O4 microchip lasers

    NASA Astrophysics Data System (ADS)

    Mlynczak, Jaroslaw; Belghachem, Nabil

    2015-12-01

    The highest ever reported 10 kW peak power in monolithic thermally bonded Er3+, Yb3+:glass/Co2+:MgAl2O4 microchip laser was achieved. To show the superiority of monolithic microchip lasers over those with external mirrors the laser generation characteristics of the same samples in both cases were compared.

  7. Spectroscopic properties of ethyl 5-(4-aminophenyl)-3-amino-2,4-dicyanobenzoate

    NASA Astrophysics Data System (ADS)

    Józefowicz, M.; Aleksiejew, M.; Heldt, J. R.; Bajorek, A.; Pączkowski, J.; Heldt, J.

    2007-09-01

    The luminescence properties of ethyl 5-(4-aminophenyl)-3-amino-2,4-dicyanobenzoate (EAADCy) have been studied using steady-state, time-resolved spectroscopic techniques, electrochemical measurements and semiempirical calculations. A series of photophysical measurements and quantum-chemical calculations were carried out with EAADCy in search of an evidence of the occurrence of the aniline group rotation. Studies in different solvents, as well as semiempirical calculations, indicate that conformations with donor and acceptor groups coplanar absorb and emit at wavelengths that are longer than those observed for donor-acceptor groups oriented orthogonally. The values of the dipole moments of planar and perpendicular form of molecule under study were estimated from solvatochromic shifts of absorption and fluorescence spectra as a function of the solvent dielectric constant and refractive index. Experimentally calculated changes of the dipole moment values are in fair agreement with semiempirical computational predictions.

  8. Magnetic Properties of CoFe_2O4 and Fe_3O_4

    NASA Astrophysics Data System (ADS)

    Rodriguez, Robert; Chan, T.; Kenning, G. G.; Huang, L.; Yan, Y.

    2002-03-01

    In order to optimize the magnetization of magnetic nanoparticles for use as Magnetic Resonance Imaging contrast agents and other in vivo biological applications, we have synthesized CoFe_2O_4(Liu, C.; Bingsuo, Z.; Rondinone, A.J.; Zhang, Z.J. J. Am. Chem. Soc.) 122, 6263 (2000). and Fe_3O_4(Shen, T.; Weissleder, R.; Papisov, M.; Bogdanov, A.; Brady, T. MRM) 29, 599 (1993). magnetic nanoparticles of sizes 5, 8, and 11nm using water-in-oil reverse micelles. Size was determined using Dynamic Light Scattering (DLS), X-Ray Diffraction (XRD), and High Pressure Liquid Chromatography (HPLC). Magnetic properties were measure from 10K-340K using SQUID magnetometry. Magnetization as a function of magnetic field has been performed at approximately body temperature ( ~310K) in order to help us determine the optimal size and composition for in vivo application.

  9. Diffusion of 4-methyl-pent-3-en-2-one (1); air (2)

    NASA Astrophysics Data System (ADS)

    Winkelmann, J.

    This document is part of Subvolume A `Gases in Gases, Liquids and their Mixtures' of Volume 15 `Diffusion in Gases, Liquids and Electrolytes' of Landolt-Börnstein Group IV `Physical Chemistry'. It is part of the chapter of the chapter `Diffusion in Pure Gases' and contains data on diffusion of (1) 4-methyl-pent-3-en-2-one; (2) air

  10. 3-Benzyl-4-ethyl-1H-1,2,4-triazole-5(4H)-thione

    PubMed Central

    Karczmarzyk, Zbigniew; Pitucha, Monika; Wysocki, Waldemar; Pachuta-Stec, Anna; Stańczuk, Andrzej

    2013-01-01

    The title compound, C11H13N3S, exists in the 5-thioxo tautomeric form. The benzene ring exhibits disorder with a refined ratio of 0.77 (2):0.23 (2) for components A and B with a common bridgehead C atom. The 1,2,4-triazole ring is essentially planar, with a maximum deviation of 0.002 (3) Å for the benzyl-substituted C atom, and forms dihedral angles of 88.94 (18) and 86.56 (49)° with the benzene rings of components A and B, respectively. The angle between the plane of the ethyl chain and the mean plane of 1,2,4-triazole ring is 88.55 (15)° and this conformation is stabilized by an intra­molecular C—H⋯S contact. In the crystal, pairs of N—H⋯S hydrogen bonds link mol­ecules into inversion dimers. π–π inter­actions are observed between the triazole and benzene rings, with centroid–centroid separations of 3.547 (4) and 3.544 (12) Å for components A and B, and slippages of 0.49 (6) and 0.58 (15) Å, respectively. PMID:23424446

  11. Synthesis and antifungal activity of 2H-1,4-benzoxazin-3(4H)-one derivatives.

    PubMed

    Śmist, Małgorzata; Kwiecień, Halina; Krawczyk, Maria

    2016-01-01

    A series of 2-alkyl-2H-1,4-benzoxazin-3(4H)-ones (4a-l) was easily synthesized by two-step process involving O-alkylation of 2-nitrophenols with methyl 2-bromoalkanoates and next "green" catalytic reductive cyclization of the obtained 2-nitro ester intermediates (3a-l). Further, 6,7-dibromo (5a-c) and N-acetyl (6) derivatives were prepared by bromination and acetylation of unsubstituted 2-alkyl-2H-1,4-benzoxazin-3(4H)-ones (4a-c). The novel compounds (3a-l, 4d-l, 5a-c and 6) were fully characterized by spectroscopic methods (MS, (1)H and (13)C NMR). 2-Alkyl-2H-1,4-benzoxazin-3(4H)-ones (4a-l, 5a-c and 6) were screened for antifungal activity. Preliminary assays were performed using two methods: in vitro against seven phytopathogenic fungi-Botrytis cinerea, Phythophtora cactorum, Rhizoctonia solani, Phoma betae, Fusarium culmorum, Fusarium oxysporum and Alternaria alternata-and in vivo against barley powdery mildew Blumeria graminis. The tested compounds displayed moderate to good antifungal activity at high concentration (200 mg L(-1)). The most potent compounds were 2-ethyl-2H-1,4-benzoxazin-3(4H)-one (4a), 2-ethyl-7-fluoro-2H-1,4-benzoxazin-3(4H)-one (4g) and 4-acetyl-2-ethyl-2H-1,4-benzoxazin-3(4H)-one (6), which completely inhibited the mycelial growth of seven agricultural fungi at the concentration of 200 mg L(-1) in the in vitro tests. Moreover, 2-ethyl-2H-1,4-benzoxazin-3(4H)-one (4a) and 4-acetyl-2-ethyl-2H-1,4-benzoxazin-3(4H)-one (6) were also screened for antifungal activity at concentrations of 100 mg L(-1) and 20 mg L(-1). In the concentration of 100 mg L(-1), the N-acetyl derivative (6) completely inhibited the growth of three strains of fungi (F. culmorum, P. cactorum and R. solani), while 2-ethyl-2H-1,4-benzoxazin-3(4H)-one (4a) completely inhibited only R. solani strain. At the concentration of 20 mg L(-1), compound 6 showed good activity only against P. cactorum strain (72%). PMID:26963527

  12. 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.

  13. Growth, Thermal and Spectral Properties of Er3+-Doped and Er3+/Yb3+-Codoped Li3Ba2La3(WO4)8 Crystals

    PubMed Central

    Xiao, Bin; Lin, Zhoubin; Zhang, Lizhen; Huang, Yisheng; Wang, Guofu

    2012-01-01

    This paper reports the growth and spectral properties of Er3+-doped and Er3+/Yb3+-codoped Li3Ba2La3(WO4)8 crystals. The Er3+: Li3Ba2La3(WO4)8 crystal with dimensions of 56 mm×28 mm×9 mm and Er3+/Yb3+: Li3Ba2La3(WO4)8 crystal with dimensions of 52 mm×24 mm×8 mm were obtained by the top-seeded solution growth (TSSG) method. Thermal expansion coefficients and thermal conductivity of both crystals were measured. The spectroscopic characterizations of both crystals were investigated. The spectroscopic analysis reveals that the Er3+/Yb3+: Li3Ba2La3(WO4)8 crystal has much better optical properties than the Er3+: Li3Ba2La3(WO4)8 crystal, thus it may become a potential candidate for solid-state laser gain medium material. PMID:22808214

  14. Cytotoxicity and bioactivation mechanism of benzyl 2-chloro-1,1,2-trifluoroethyl sulfide and benzyl 1,2,3,4,4-pentachlorobuta-1,3-dienyl sulfide

    SciTech Connect

    Veltman, J.C.; Dekant, W.; Guengerich, F.P.; Anders, M.W.

    1988-01-01

    The metabolism and cytotoxicity of benzyl 1,2,3,4,4-pentachlorobuta-1,3-dienyl sulfide (1) and benzyl 2-chloro-1,1,2-trifluoroethyl sulfide (2) were studied as an alternative test of the hypothesis that the toxicity of the cysteine S-conjugates S-(pentachlorobutadienyl)-L-cysteine and S-(2-chloro-1,1,2-trifluoroethyl)-L-cysteine is associated with their metabolism to unstable thiols; the expectation was that the benzyl sulfides 1 and 2 would undergo cytochrome P-450 dependent benzylic hydroxylation and that the intermediate hemimercaptals would eliminate unstable, cytotoxic thiols. This expectation was realized: 1 and 2 were cytotoxic in isolated rat hepatocytes. The cytotoxicity of 1 was greater in hepatocytes from phenobarbital-treated rats compared with control rats and in male then in female rats and was inhibited by carbon monoxide and 2-(N,N-diethylamino)ethyl 2,2-diphenylvalerate HCl (SKF 525-A). Benzyl sulfides 1 and 2 were metabolized to benzaldehyde by rat hepatic microsomal fractions and by a purified, reconstituted cytochrome P-450/sub PB-B/ system. Benzaldehyde was not cytotoxic. These results provide support for the hypothesis that benzyl sulfides 1 and 2 and the corresponding cysteine S-conjugates yield unstable thiols, which may give rise to acylating agents or to stable, but toxic, terminal products that are responsible for the cytotoxic effects of benzyl sulfides and cysteine S-conjugates.

  15. (NH4)3Ta2NBr10 ordered

    NASA Astrophysics Data System (ADS)

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

    This document is part of Subvolume A11 'Structure Types. Part 11: Space Groups (135) P42/mbc - (123) P4/mmm' of Volume 43 'Crystal Structures of Inorganic Compounds' of Landolt-Börnstein - Group III 'Condensed Matter'.

  16. The synthesis of 3-hydroxy-2,4,8-trimethyldec-8-enolides and an approach to 3,4-dihydroxy-2,4,6,8-tetramethyldec-8-enolide.

    PubMed

    Botubol-Ares, J M; Durán-Peña, M J; Macías-Sánchez, A J; Hanson, J R; Collado, I G; Hernández-Galán, R

    2015-01-14

    The synthesis of several derivatives of 3-hydroxy-2,4,8-trimethyldec-8-enolide and attempts at the synthesis of 3,4-dihydroxy-2,4,6,8-tetramethyldec-8-enolide (1), a structure which has been assigned to a metabolite of the phytopathogenic fungus, Botrytis cinerea, gave products whose spectroscopic data had significant differences from those reported for the natural product 1. The rare 11-membered lactone rings were constructed by ring-closing metathesis reactions. The increase in conformational restrictions imposed by the substituents has a high influence on the stereochemistry of the ring-closing metathesis reaction and gives rise to a decrease in the yield for the synthesis of 11-membered lactones. The predominant alkene which was obtained was the (Z)-isomer. The observed spectroscopic differences between the synthesized lactones and the natural product and the spectroscopic data of its acetylated derivative 26a allowed us to revise the structure 1 to that of the γ-butyrolactone 26.

  17. 5-Phenyl-3-(2-thien­yl)-1,2,4-triazolo[3,4-a]isoquinoline

    PubMed Central

    Khan, F. Nawaz; Manivel, P.; Prabakaran, K.; Hathwar, Venkatesha R.; Ng, Seik Weng

    2010-01-01

    In the title mol­ecule, C20H13N3S, the triazoloisoquinoline ring system is approximately planar, with an r.m.s. deviation of 0.045 Å and a maximum deviation of 0.090 (2) Å from the mean plane for the triazole ring C atom which is bonded to the thio­phene ring. The phenyl ring is twisted by 52.0 (1)° with respect to the mean plane of the triazoloisoquinoline ring system. The thio­phene ring is rotationally disordered by approximately 180° over two sites, the ratio of refined occupancies being 0.73 (1):0.27 (1). PMID:21579895

  18. Anthryl-1,2,4-oxadiazole-substituted calix[4]arenes as highly selective fluorescent chemodosimeters for Fe(3+).

    PubMed

    Chen, Ying-Jung; Yang, Shun-Chieh; Tsai, Chia-Chen; Chang, Kai-Chi; Chuang, Wen-Han; Chu, Wei-Lun; Kovalev, Vladimir; Chung, Wen-Sheng

    2015-04-01

    Fluorescent chemosensors 1 and 2, with 1,2,4-oxadiazoles as the binding ligands and anthracene as the fluorophore, were synthesized through sequential 1,3-dipolar cycloaddition reactions of 25,27-dioxyacetonitrilecalix[4]arenes 8 and 11. The fluorescence of 1 was severely quenched by both Fe(3+) and Cu(2+) , whereas that of 2 was selectively quenched only by Fe(3+) . Control compound 4 was also selectively quenched by Fe(3+) , which implied the importance of anthryl-1,2,4-oxadiazole core; furthermore, it was shown to give various oxidation products such as oxanthrone 13, anthraquinone 14, and imidazolyl oxanthrone 15. In addition to product separation and identification, the fluorescent quenching mechanism of these 9-anthryl-1,2,4-oxadiazolyl derivatives by Fe(3+) is also discussed. Furthermore, it should be noted that the oxadiazole-substituted anthracene 4 and calix[4]arene 2 are Fe(3+) -selective fluorescent chemodosimeters without the interference by Cu(2+) .

  19. Synthesis and antifungal activities of 2-(N-arylsulfonylindol-3-yl)-3-aryl-1,3-thiazinan-4-ones.

    PubMed

    Qu, Huan; Zhang, Rui; Hu, Ying; Ke, Yazhen; Gao, Zhinan; Xu, Hui

    2013-01-01

    A series of 2-(N-arylsulfonylindol-3-yl)-3-aryl-1,3-thiazinan-4-one derivatives were synthesized and evaluated in vitro against seven phytopathogenic fungi, namely Fusarium graminearum, Alternaria solani, Fusarium oxysporium f. sp. vasinfectum, Alternaria brassicae, Valsa mali, Alternaria alternata, and Pyricularia oryzae. Among all derivatives, especially compound 4j exhibited a potential antifungal activity against four phytopathogenic fungi. PMID:23819301

  20. (Z)-3-(Benzo[b]thiophen-2-yl)-2-(3,4,5-trimethoxyphenyl)acrylonitrile and (E)-3-(benzo[b]thiophen-2-yl)-2-(3,4-dimethoxyphenyl)acrylonitrile. [corrected].

    PubMed

    Sonar, Vijayakumar N; Parkin, Sean; Crooks, Peter A

    2007-12-01

    The title compounds, C20H17NO3S, (I), and C19H15NO2S, (II), were prepared by the reaction of benzo[b]thiophene-2-carbaldehyde with (3,4,5-trimethoxyphenyl)acetonitrile and (3,4-dimethoxyphenyl)acetonitrile, respectively, in the presence of methanolic potassium hydroxide. In (I), the C=C bond linking the benzo[b]thiophene and the 3,4,5-trimethoxyphenyl units has E geometry, with dihedral angles between the plane of the bridging unit and the planes of the two adjacent ring systems of 5.2 (3) and 13.1 (2) degrees, respectively. However, in (II), the C=C bond has Z geometry, with dihedral angles between the plane of the bridging unit and the planes of the adjacent benzo[b]thiophene and 3,4-dimethoxyphenyl units of 4.84 (17) and 76.09 (7) degrees, respectively. There are no significant intermolecular hydrogen-bonding interactions in the packing of (I) and (II). The packing is essentially stabilized via van der Waals forces.

  1. Growth and polarized spectral properties of Sm3+ doped in Ca3La2(BO3)4 crystal

    NASA Astrophysics Data System (ADS)

    Wang, Yeqing; Chen, Aixi; Tu, Chaoyang

    2015-09-01

    A Sm3+-doped Ca3La2(BO3)4 single crystal was grown by the Czochralski method. Its polarized absorption, emission spectra and fluorescence lifetime measurements were carried out at room temperature. Based on the Judd-Ofelt theory, the spectroscopic parameters Ωt (t = 2, 4, 6), radiative transition probabilities, radiative lifetime and fluorescence branching ratios were obtained. The stimulated emission cross section, the fluorescence lifetime and the quantum efficiency of the promising laser transition were also calculated and compared with other reported crystals. The results showed that Sm3+:Ca3La2(BO3)4 is a promising candidate for the orange-yellow laser emission.

  2. Co-precipitation synthesis of Y2O2SO4:Eu3+ nanophosphor and comparison of photoluminescence properties with Y2O3:Eu3+ and Y2O2S:Eu3+ nanophosphors

    NASA Astrophysics Data System (ADS)

    Lian, Jingbao; Qin, Hua; Liang, Ping; Liu, Feng

    2015-10-01

    Eu3+ ions activated yttrium oxysulfate (Y2O2SO4:Eu3+) nanophosphor has been successfully synthesized by a co-precipitation method from commercially available Y(NO3)3·6H2O, Eu(NO3)3·6H2O, (NH4)2SO4 and NH3·H2O as the starting materials. Detailed characterizations of the synthetic products were obtained by differential thermal analysis, thermogravimetry and derivative thermogravimetry (DTA-TG-DTG), Fourier transform infrared spectroscopy (FT-IR), X-ray diffractometry (XRD), transmission electron microscopy (TEM), and photoluminescence (PL) spectroscopy. The results revealed that the precursor was composed of amorphous yttrium hydroxide sulfate when (NH4)2SO4 was introduced in the reaction system. Moreover, the precursor could be converted into pure Y2O2SO4 phase by calcining at 800 °C for 2 h in air and pure Y2O2S phase could be obtained by calcining Y2O2SO4 at 800 °C for 1 h in hydrogen atmosphere. The as-synthesized Y2O2SO4 phosphor particles are quasi-spherical in shape, slight aggregation and about 20-30 nm in size. PL spectra of the Y2O2SO4:Eu3+ nanophosphor under 270 nm ultraviolet (UV) light excitation show a red emission at 620 nm as the most prominent peak, which attributes to the 5D0→7F2 transition of Eu3+ ions. The quenching concentration of Eu3+ ions was 5 mol%, and its corresponding fluorescence lifetime was 1.49 ms according to the linear fitting result. Furthermore, the Y2O3 nanophosphor was synthesized by similar reaction and comparison of PL properties among three kinds of Eu3+ activated nanophosphors was also systematically discussed.

  3. Ternary chalcogenides Cs2Zn3Se4 and Cs2Zn3Te4 : Potential p -type transparent conducting materials

    DOE PAGES

    Shi, Hongliang; Saparov, Bayrammurad; Singh, David J.; Sefat, Athena S.; Du, Mao-Hua

    2014-11-11

    Here we report prediction of two new ternary chalcogenides that can potentially be used as p-type transparent conductors along with experimental synthesis and initial characterization of these previously unknown compounds, Cs2Zn3Ch4 (Ch = Se, Te). In particular, the structures are predicted based on density functional calculations and confirmed by experiments. Phase diagrams, electronic structure, optical properties, and defect properties of Cs2Zn3Se4 and Cs2Zn3Te4 are calculated to assess the viability of these materials as p-type TCMs. Cs2Zn3Se4 and Cs2Zn3Te4, which are stable under ambient air, display large optical band gaps (calculated to be 3.61 and 2.83 eV, respectively) and have smallmore » hole effective masses (0.5-0.77 me) that compare favorably with other proposed p-type TCMs. Defect calculations show that undoped Cs2Zn3Se4 and Cs2Zn3Te4 are p-type materials. However, the free hole concentration may be limited by low-energy native donor defects, e.g., Zn interstitials. Lastly, non-equilibrium growth techniques should be useful for suppressing the formation of native donor defects, thereby increasing the hole concentration.« less

  4. Sm4S3Si2O7

    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'.

  5. Vibration and DFT analysis of 2-methyl-3-nitrophenyl isocyanate and 4-methyl-2-nitrophenyl isocyanate.

    PubMed

    Tonannavar, J; Prasannakumar, Sushanti; Savanur, J; Yenagi, Jayashree

    2012-09-01

    Vibrational spectra of 2-methyl-3-nitrophenyl isocyanate and 4-methyl-2-nitrophenyl isocyanate, in the spectral region 4000-100 cm(-1), have been measured and assigned. Conformational and harmonic frequency analyses have been performed at B3LYP/6-311G(∗) level of calculations. The two stable conformers, cis and trans, have been computed for each of the molecules. It has been determined that the trans conformer has lower energy than the cis by 3.954 kJ/mol for 2-methyl-3-nitrophenyl isocyanate; whereas the cis conformer has lower energy than the trans by 10.230 kJ/mol for 4-methyl-2-nitrophenyl isocyanate. The vibration structure of 2-methyl-3-nitrophenyl isocyanate conforms to the combined behavior of its both conformers from which the deviation is shown by the structure of 4-methyl-2-nitrophenyl isocyanate which follows only the trans conformer. The occurrence of symmetric mode of the methyl group at higher frequency near 2944-20 cm(-1) is attributed to the phenyl ring strain caused by the substituents. As for the other stretching and bending modes, mutually exclusive pattern appears to work for the molecules: The nitro group's non-coplanarity with the phenyl ring is more evident in 4-methyl-2-nitrophenyl isocyanate where the asymmetric mode was assigned to the band at 1569cm(-1), whereas the symmetric mode at lower frequency 1339cm(-1). Occasional doublet appearance of the strong asymmetric absorption near 2282cm(-1) due to isocyanate moiety has been observed in the present study and is assumed to arise from the torsional vibration motion of the moiety rendered by the small energy gap between the conformers of 2-methyl-3-nitrophenyl isocyanate.

  6. Improved photoelectrochemical performance of Z-scheme g-C3N4/Bi2O3/BiPO4 heterostructure and degradation property

    NASA Astrophysics Data System (ADS)

    Li, Junqi; Yuan, Huan; Zhu, Zhenfeng

    2016-11-01

    In g-C3N4/Bi2O3/BiPO4, the p-n junction between p-type Bi2O3 and n-type BiPO4 was encapsulated by g-C3N4 and a direct Z-scheme was built between g-C3N4 and Bi2O3. The optical, morphological and photoelectrochemical (PEC) properties of BiPO4, g-C3N4/BiPO4, Bi2O3/BiPO4 and g-C3N4/Bi2O3/BiPO4 hierarchical Z-scheme system were studied. More than 90% photodegradation of methyl orange (MO) with the exposure of simulated solar light was achieved within 160 min with the g-C3N4/Bi2O3/BiPO4, which displayed remarkably promoted photocatalytic activities than other samples. The electrochemical impedance spectra and photocurrent results also proved that efficient charge separation and better electron transport properties were achieved by g-C3N4/Bi2O3/BiPO4. In general, the addition of g-C3N4 can guide the residual electrons on p-type Bi2O3 to recombine with photoholes of g-C3N4 and make sure the left carries exhibit stronger oxidation and reduction ability to boost the production of active groups.

  7. 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.

  8. SUZUKI-MIYAURA COUPLING REACTIONS OF 3,5-DICHLORO-1,2,4-THIADIAZOLE

    PubMed Central

    Farahat, Abdelbasset A.; Boykin, David W.

    2014-01-01

    3,5-Dichloro-1,2,4-thiadiazole was allowed to react with different arylboronic acids under different Suzuki-Miyaura coupling conditions: at room temperature 5-aryl-3-chloro-1,2,4-thiadiazoles were obtained and at toluene reflux temperature the products were 3,5-diaryl-1,2,4-thiadiazoles. Sequential coupling reactions lead to 3,5-diaryl-1,2,4-thiadiazoles with non-identical aryl groups. The structure of 3-methoxy-5-(4-methoxyphenyl)-1,2,4-thiadiazole was established from X-ray crystallographic data. PMID:24644388

  9. Description and crystal structure of albrechtschraufite, MgCa4F2[UO2(CO3)3]2ṡ17-18H2O

    NASA Astrophysics Data System (ADS)

    Mereiter, Kurt

    2013-04-01

    Albrechtschraufite, MgCa4F2[UO2(CO3)3]2ṡ17-18H2O, triclinic, space group Pī, a = 13.569(2), b = 13.419(2), c = 11.622(2) Å, α = 115.82(1), β = 107.61(1), γ = 92.84(1)° (structural unit cell, not reduced), V = 1774.6(5) Å3, Z = 2, D c = 2.69 g/cm3 (for 17.5 H2O), is a mineral that was found in small amounts with schröckingerite, NaCa3F[UO2(CO3)3](SO4)ṡ10H2O, on a museum specimen of uranium ore from Joachimsthal (Jáchymov), Czech Republic. The mineral forms small grain-like subhedral crystals (≤ 0.2 mm) that resemble in appearance liebigite, Ca2[UO2(CO3)3]ṡ ~ 11H2O. Colour pale yellow-green, luster vitreous, transparent, pale bluish green fluorescence under ultraviolet light. Optical data: Biaxial negative, nX = 1.511(2), nY = 1.550(2), nZ = 1.566(2), 2 V = 65(1)° ( λ = 589 nm), r < v weak. After qualitative tests had shown the presence of Ca, U, Mg, CO2 and H2O, the chemical formula was determined by a crystal structure analysis based on X-ray four-circle diffractometer data. The structure was later on refined with data from a CCD diffractometer to R1 = 0.0206 and wR2 = 0.0429 for 9,236 independent observed reflections. The crystal structure contains two independent [UO2(CO3)3]4- anions of which one is bonded to two Mg and six Ca while the second is bonded to only one Mg and three Ca. Magnesium forms a MgF2(Ocarbonate)3(H2O) octahedron that is linked via the F atoms with three Ca atoms so as to provide each F atom with a flat pyramidal coordination by one Mg and two Ca. Calcium is 7- and 8-coordinate forming CaFO6, CaF2O2(H2O)4, CaFO3(H2O)4 and CaO2(H2O)6 coordination polyhedra. The crystal structure is built up from MgCa3F2[UO2(CO3)3]ṡ8H2O layers parallel to (001) which are linked by Ca[UO2(CO3)3]ṡ5H2O moieties into a framework of the composition MgCa4F2[UO2(CO3)3]ṡ13H2O. Five additional water molecules are located in voids of the framework and show large displacement parameters. One of the water positions is partly vacant, leading to a

  10. Experimental determination of the activation energies of CH4 , SO2 and O2 reactions on Cr2O3 / γ -Al2O3

    NASA Astrophysics Data System (ADS)

    Hernández Guiance, S. N.; Coria, I. D.; Irurzun, I. M.; Mola, E. E.

    2016-09-01

    In the present work we experimentally determine the activation energies of CH4,SO2 and O2 reactions on Cr2O3 / γ -Al2O3 . To our knowledge there is no previous determination of these parameters, so fundamental information is provided to determine the velocity laws of these reactions and understand their kinetic behavior.

  11. 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

  12. 10 CFR 960.4-2-3 - Rock characteristics.

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... thermal, chemical, mechanical, and radiation stresses expected to be induced by repository construction... environment and (2) the requirements set forth in 10 CFR 60.113 for radionuclide releases from the engineered... engineering measures beyond reasonably available technology for the construction, operation, and closure...

  13. 10 CFR 960.4-2-3 - Rock characteristics.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... thermal, chemical, mechanical, and radiation stresses expected to be induced by repository construction... environment and (2) the requirements set forth in 10 CFR 60.113 for radionuclide releases from the engineered... engineering measures beyond reasonably available technology for the construction, operation, and closure...

  14. 10 CFR 960.4-2-3 - Rock characteristics.

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... DEPARTMENT OF ENERGY GENERAL GUIDELINES FOR THE PRELIMINARY SCREENING OF POTENTIAL SITES FOR A NUCLEAR WASTE..., operation, and closure and by expected interactions among the waste, host rock, ground water, and engineered... environment and (2) the requirements set forth in 10 CFR 60.113 for radionuclide releases from the...

  15. 10 CFR 960.4-2-3 - Rock characteristics.

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... DEPARTMENT OF ENERGY GENERAL GUIDELINES FOR THE PRELIMINARY SCREENING OF POTENTIAL SITES FOR A NUCLEAR WASTE..., operation, and closure and by expected interactions among the waste, host rock, ground water, and engineered... environment and (2) the requirements set forth in 10 CFR 60.113 for radionuclide releases from the...

  16. Determination of ketone body kinetics using a D-(-)-3-hydroxy(4,4,4-/sub 2/H/sup 3/)butyrate tracer

    SciTech Connect

    Bougneres, P.F.; Balasse, E.O.; Ferre, P.; Bier, D.M.

    1986-02-01

    In studies where D-(-)-3-hydroxy(4,4,4-/sub 2/H/sup 3/)butyrate is employed as isotopic tracer in vivo, we have described a selected ion monitoring, gas-liquid chromatography-mass spectrometry micromethod which measures (/sub 2/H/sup 3/) tracer enrichment in 3-hydroxybutyrate and acetoacetate from 300-microliters blood samples. For plasma samples in the physiologic range, intra- and interassay precisions for each ketone averaged better than +/- 1% and +/- 2%, respectively. The use of the method was validated by comparing kinetic data obtained with the above tracer with simultaneous flux data obtained with conventional D-(-)-3-hydroxy(3-/sup 14/C)butyrate tracer in five fasted rats.

  17. Crystal structures of [Ln(NO3)32-bpydo)2], where Ln = Ce, Pr or Nd, and bpydo = 4,4'-bi-pyridine N,N'-dioxide: layered coordination networks containing 4(4) grids.

    PubMed

    Stromyer, Michael L; Lilly, Cassandra P; Dillner, Adam J; Knaust, Jacqueline M

    2016-01-01

    Three isostructural coordination networks of Ce, Pr, and Nd nitrate with 4,4'-bi-pyridine N,N'-dioxide (bpydo) are reported, namely poly[[tris-(nitrato-κ(2) O,O')cerium(III)]-bis-(μ2-4,4'-bi-pyridine N,N'-dioxide-κ(2) N:N')], [Ce(NO3)3(C10H8N2O2)2], poly[[tris-(nitrato-κ(2) O,O')praeseodymium(III)]-bis-(μ2-4,4'-bi-pyridine N,N'-dioxide-κ(2) N:N')], [Pr(NO3)3(C10H8N2O2)2], and poly[[tris(nitrato-κ(2) O,O')neodymium(III)]-bis-(μ2-4,4'-bi-pyridine N,N'-dioxide-κ(2) N:N'], [Nd(NO3)3(C10H8N2O2)2]. All three compounds are isostructural to the previously reported La analogue. The asymmetric unit of [Ln(NO3)32-bpydo)2] contains one lanthanide cation, two bpydo ligands, and three nitrate anions. Both bpydo ligands act as end-to-end μ2-bridges and display nearly ideal cis and gauche conformations, respectively. The bpydo ligands link the ten-coordinate Ln (III) cations, forming inter-digitating 4(4) grid-like layers extending parallel to (-101), where inter-digitation of layers is promoted by C-H⋯O inter-actions between nitrate anions and bpydo ligands. The inter-digitated layers are linked to sets of neighboring layers via further C-H⋯O and π-π inter-actions. PMID:26870578

  18. Crystal structures of Sr(ClO4)2·3H2O, Sr(ClO4)2·4H2O and Sr(ClO4)2·9H2O.

    PubMed

    Hennings, Erik; Schmidt, Horst; Voigt, Wolfgang

    2014-12-01

    The title compounds, strontium perchlorate trihydrate {di-μ-aqua-aquadi-μ-perchlorato-strontium, [Sr(ClO4)2(H2O)3] n }, strontium perchlorate tetra-hydrate {di-μ-aqua-bis-(tri-aqua-diperchloratostrontium), [Sr2(ClO4)4(H2O)8]} and strontium perchlorate nona-hydrate {hepta-aqua-diperchloratostrontium dihydrate, [Sr(ClO4)2(H2O)7]·2H2O}, were crystallized at low temperatures according to the solid-liquid phase diagram. The structures of the tri- and tetra-hydrate consist of Sr(2+) cations coordinated by five water mol-ecules and four O atoms of four perchlorate tetra-hedra in a distorted tricapped trigonal-prismatic coordination mode. The asymmetric unit of the trihydrate contains two formula units. Two [SrO9] polyhedra in the trihydrate are connected by sharing water mol-ecules and thus forming chains parallel to [100]. In the tetra-hydrate, dimers of two [SrO9] polyhedra connected by two sharing water mol-ecules are formed. The structure of the nona-hydrate contains one Sr(2+) cation coordinated by seven water mol-ecules and by two O atoms of two perchlorate tetra-hedra (point group symmetry ..m), forming a tricapped trigonal prism (point group symmetry m2m). The structure contains additional non-coordinating water mol-ecules, which are located on twofold rotation axes. O-H⋯O hydrogen bonds between the water mol-ecules as donor and ClO4 tetra-hedra and water mol-ecules as acceptor groups lead to the formation of a three-dimensional network in each of the three structures.

  19. 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

  20. Unconventional exchange bias in CoCr2O4/Cr2O3 nanocomposites

    NASA Astrophysics Data System (ADS)

    Guo, S.; Liu, X. H.; Cui, W. B.; Liu, W.; Zhao, X. G.; Li, D.; Zhang, Z. D.

    2009-03-01

    Unconventional exchange bias (EB) has been studied in CoCr2O4/Cr2O3 nanocomposites, in which the Curie temperature of the ferrimagnetic CoCr2O4 is much lower than the Néel temperature of the antiferromagnetic Cr2O3. A negative EB field of about 2.5 kOe at 5 K is achieved upon cooling in a field of 30 kOe. Meanwhile, the coercivity of the CoCr2O4 nanoparticles has been enhanced significantly by coupling with Cr2O3. The effect of the cooling field on the EB field and coercivity at 10 K has also been investigated. The domain-state model is used to interpret the unconventional EB. Cooling field may play a decisive role in the creation of the interfacial spin configuration for the unconventional EB, not only by exchange interaction between the induced magnetization of a polarized paramagnet and interfacial spins of an antiferromagnet but also by Zeeman interaction between the domain-state surplus magnetization and the external field.

  1. V2O2F4(H2O)2·H2O: a new V(4+) layer structure related to VOF3.

    PubMed

    Black, Cameron; Lightfoot, Philip

    2016-01-01

    V(IV) oxyfluorides are of interest as frustrated magnets. The successful synthesis of two-dimensionally connected vanadium(IV) oxyfluoride structures generally requires the use of ionic liquids as solvents. During solvothermal synthesis experiments aimed at producing two- and three-dimensional vanadium(IV) selenites with triangular lattices, the title compound, diaquatetra-μ-fluorido-dioxidodivanadium(IV) monohydrate, V2O2F4(H2O)2·H2O, was discovered and features a new infinite V(4+)-containing two-dimensional layer comprised of fluorine-bridged corner- and edge-sharing VOF4(H2O) octahedral building units. The synthesis was carried out under solvothermal conditions. The V(4+) centre exhibits a typical off-centring, with a short V=O bond and an elongated trans-V-F bond. Hydrogen-bonded water molecules occur between the layers. The structure is related to previously reported vanadium oxyfluoride structures, in particular, the same layer topology is seen in VOF3. PMID:26742832

  2. Magnetic properties of In2O3 containing Fe3O4 nanoparticles

    NASA Astrophysics Data System (ADS)

    Alshammari, Marzook S.; Alqahtani, Mohammed S.; Albargi, Hasan B.; Alfihed, Salman A.; Alshetwi, Yaser A.; Alghihab, Abdulrahman A.; Alsamrah, Abdullah M.; Alshammari, Nawaf M.; Aldosari, Mohammed A.; Alyamani, Ahmed; Hakimi, Ali M. H. R.; Heald, Steve M.; Blythe, Harry J.; Blamire, Mark G.; Fox, A. Mark; Gehring, Gillian A.

    2014-10-01

    Films of Fe-doped In2O3 that were deliberately fabricated so they contained Fe3O4 nanoparticles were deposited on sapphire substrates by pulsed laser deposition at low oxygen pressure. The concentration of Fe was varied between 1% and 5%, and the effect of including 5% of Sn and vacuum annealing were also investigated. Structural analysis indicated a high concentration of Fe3O4 nanoparticles that caused substantial values of the coercive field at room temperature. Transport measurements indicated that the films were metallic, and an anomalous Hall effect was observed for the sample with 5% of Fe. The concentration of nanoparticles was reduced dramatically by the inclusion of 5% of Sn. Magnetic circular dichroism spectra taken in field and at remanence were analyzed to show that the samples had a magnetically polarized defect band located below the conduction band as well as magnetic Fe3O4 nanoparticles. The signal from the defect states near the band edge was enhanced by increasing the number of carriers by either including Sn or by annealing in vacuum.

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

    Code of Federal Regulations, 2013 CFR

    2013-07-01

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

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

    Code of Federal Regulations, 2014 CFR

    2014-07-01

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

  5. Facile synthesis and herbicidal evaluation of 4H-3,1-benzoxazin-4-ones and 3H-quinazolin-4-ones with 2-phenoxymethyl substituents.

    PubMed

    Aibibuli, Zumuretiguli; Wang, Yufeng; Tu, Haiyang; Huang, Xiaoting; Zhang, Aidong

    2012-03-14

    Series of 4H-3,1-benzoxazin-4-ones and 3H-quinazolin-4-ones with phenoxy-methyl substituents were rationally designed and easily synthesized via one-pot N-acylation/ring closure reactions of anthranilic acids with 2-phenoxyacetyl chlorides to yield the 4H-3,1-benzoxazin-4-ones, and subsequently substituted with amino derivatives to obtain the 3H-quinazolin-4-ones. The herbicidal evaluation was performed on the model plants barnyard grass (a monocotyledon) and rape (a dicotyledon), and most of the title compounds displayed high levels of phytotoxicity. The active substructure and inhibitory phenotype analysis indicated that these compounds could be attributed to the class of plant hormone inhibitors. A docking study of several representative compounds with the hormone receptor TIR1 revealed an appreciable conformational match in the active site, implicating these compounds are potential lead hits targeting this receptor.

  6. Synthesis and biological evaluation of 3-biphenyl-4-yl-4-phenyl-4H-1,2,4-triazoles as novel glycine transporter 1 inhibitors.

    PubMed

    Sugane, Takashi; Tobe, Takahiko; Hamaguchi, Wataru; Shimada, Itsuro; Maeno, Kyoichi; Miyata, Junji; Suzuki, Takeshi; Kimizuka, Tetsuya; Kohara, Atsuyuki; Morita, Takuma; Doihara, Hitoshi; Saita, Kyouko; Aota, Masaki; Furutani, Masako; Shimada, Yoshiaki; Hamada, Noritaka; Sakamoto, Shuichi; Tsukamoto, Shin-ichi

    2011-01-13

    We describe the preparation and evaluation of a novel series of glycine transporter 1 (GlyT1) inhibitors derived from a high-throughput screening hit. The SAR studies resulted in the discovery of 3-biphenyl-4-yl-4-(2-fluorophenyl)-5-isopropyl-4H-1,2,4-triazole (6p). A pharmacokinetic study was also conducted and revealed that 6p had excellent oral bioavailability and ameliorated learning impairment in passive avoidance tasks in mice.

  7. 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)44H2O (H2DSPTP=4'-(2,4-disulfophenyl)-3,2':6'3"-terpyridine, 1 and 2), {[Ni(DSPTP)(H2O)43H2O}n (3), {[Cu(HDSPTP)2(H2O)3]·8H2O}n (4), {[Cu(HDSPTP)2(H2O)3]·6H2O}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

  8. Cd(II) complexes with different nuclearity and dimensionality based on 3-hydrazino-4-amino-1,2,4-triazole

    SciTech Connect

    Xu, Cai-Xia; Zhang, Jian-Guo Yin, Xin; Jin, Xin; Li, Tong; Zhang, Tong-Lai; Zhou, Zun-Ning

    2015-03-15

    A series of zero- to two-dimensional Cd(II) coordination compounds have been synthesized by the reaction of Cd(II) salts and 3-hydrazino-4-amino-1,2,4-triazole di-hydrochloride (HATr·2HCl). [CdCl{sub 2}(HATr){sub 2}] (1) and [Cd{sub 2}Cl{sub 4}(HATr){sub 2}(H{sub 2}O){sub 2}] (2) have discrete mononuclear and binuclear structures, respectively. [Cd(HATr){sub 2}(ClO{sub 4}){sub 2}]{sub n} (3) presents polymeric 1-D chain and [Cd{sub 2}(NO{sub 3}){sub 2}Cl{sub 2}(HATr){sub 2}]{sub n} (4) shows 2-D frameworks. All Cd(II) ions exhibit distorted octahedral configurations in 1–3, whilst both hexa and heptacoordinated Cd(II) are formed in 4. The HATr ligands adopt chelating coordinated mode in 1, while tri-dentate bridging–chelating mode in 24. The chloride ion is a mono-coordinated ligand in 1 and 2, but it bridges two adjacent metal ions in 4. Furthermore, thermal behaviors have been investigated and the results reveal that all complexes have good thermal stability. The impact sensitivity test indicates that complex 3 is sensitive to impact stimuli. - Graphical abstract: Four Cd(II) complexes based on 3-hydrazino-4-amino-1,2,4-triazole ligands exhibit diverse structures from mononuclear to 2D networks. - Highlights: • Cd(II) complexes containing 3-hydrazino-4-amino-1,2,4-triazole ligands. • Mononuclear, binuclear, 1-D and 2-D structures. • Good thermal stability. • Thermal decomposition kinetics.

  9. Vibrational spectroscopic characterization of the phosphate mineral kulanite Ba(Fe2+,Mn2+,Mg)2(Al,Fe3+)2(PO4)3(OH)3

    NASA Astrophysics Data System (ADS)

    Frost, Ray L.; López, Andrés; Xi, Yunfei; Granja, Amanda; Scholz, Ricardo

    2013-11-01

    The mineral kulanite BaFe2Al2(PO4)3(OH)3, a barium iron aluminum phosphate, has been studied by using a combination of electron microscopy and vibrational spectroscopy. Scanning electron microscopy with EDX shows the mineral is homogenous with no other phases present. The Raman spectrum is dominated by an intense band at 1022 cm-1 assigned to the PO43-ν1 symmetric stretching mode. Low intensity Raman bands at 1076, 1110, 1146, 1182 cm-1 are attributed to the PO43-ν3 antisymmetric stretching vibrations. The infrared spectrum shows a complex spectral profile with overlapping bands. Multiple phosphate bending vibrations supports the concept of a reduction in symmetry of the phosphate anion. Raman spectrum at 3211, 3513 and 3533 cm-1 are assigned to the stretching vibrations of the OH units. Vibrational spectroscopy enables aspects on the molecular structure of kulanite to be assessed.

  10. A Review on Pharmacological Properties of Zingerone (4-(4-Hydroxy-3-methoxyphenyl)-2-butanone)

    PubMed Central

    Ahmad, Bilal; Rehman, Muneeb U.; Amin, Insha; Arif, Ahmad; Rasool, Saiema; Bhat, Showkat Ahmad; Afzal, Insha; Hussain, Ishraq; Bilal, Sheikh; Mir, Manzoor ur Rahman

    2015-01-01

    Humans have been using natural products for medicinal use for ages. Natural products of therapeutic importance are compounds derived from plants, animals, or any microorganism. Ginger is also one of the most commonly used condiments and a natural drug in vogue. It is a traditional medicine, having some active ingredients used for the treatment of numerous diseases. During recent research on ginger, various ingredients like zingerone, shogaol, and paradol have been obtained from it. Zingerone (4-(4-hydroxy-3-methoxyphenyl)-2-butanone) is a nontoxic and inexpensive compound with varied pharmacological activities. It is the least pungent component of Zingiber officinale. Zingerone is absent in fresh ginger but cooking or heating transforms gingerol to zingerone. Zingerone closely related to vanillin from vanilla and eugenol from clove. Zingerone has potent anti-inflammatory, antidiabetic, antilipolytic, antidiarrhoeic, antispasmodic, and so forth properties. Besides, it displays the property of enhancing growth and immune stimulation. It behaves as appetite stimulant, anxiolytic, antithrombotic, radiation protective, and antimicrobial. Also, it inhibits the reactive nitrogen species which are important in causing Alzheimer's disease and many other disorders. This review is written to shed light on the various pharmacological properties of zingerone and its role in alleviating numerous human and animal diseases. PMID:26106644

  11. A Review on Pharmacological Properties of Zingerone (4-(4-Hydroxy-3-methoxyphenyl)-2-butanone).

    PubMed

    Ahmad, Bilal; Rehman, Muneeb U; Amin, Insha; Arif, Ahmad; Rasool, Saiema; Bhat, Showkat Ahmad; Afzal, Insha; Hussain, Ishraq; Bilal, Sheikh; Mir, Manzoor ur Rahman

    2015-01-01

    Humans have been using natural products for medicinal use for ages. Natural products of therapeutic importance are compounds derived from plants, animals, or any microorganism. Ginger is also one of the most commonly used condiments and a natural drug in vogue. It is a traditional medicine, having some active ingredients used for the treatment of numerous diseases. During recent research on ginger, various ingredients like zingerone, shogaol, and paradol have been obtained from it. Zingerone (4-(4-hydroxy-3-methoxyphenyl)-2-butanone) is a nontoxic and inexpensive compound with varied pharmacological activities. It is the least pungent component of Zingiber officinale. Zingerone is absent in fresh ginger but cooking or heating transforms gingerol to zingerone. Zingerone closely related to vanillin from vanilla and eugenol from clove. Zingerone has potent anti-inflammatory, antidiabetic, antilipolytic, antidiarrhoeic, antispasmodic, and so forth properties. Besides, it displays the property of enhancing growth and immune stimulation. It behaves as appetite stimulant, anxiolytic, antithrombotic, radiation protective, and antimicrobial. Also, it inhibits the reactive nitrogen species which are important in causing Alzheimer's disease and many other disorders. This review is written to shed light on the various pharmacological properties of zingerone and its role in alleviating numerous human and animal diseases. PMID:26106644

  12. Fragrance material review on 2-hydroxy-3,4-dimethyl-2-cyclopenten-1-one.

    PubMed

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

    2012-10-01

    A toxicologic and dermatologic review of 2-hydroxy-3,4-dimethyl-2-cyclopenten-1-one when used as a fragrance ingredient is presented. 2-Hydroxy-3,4-dimethyl-2-cyclopenten-1-one 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-hydroxy-3,4-dimethyl-2-cyclopenten-1-one were evaluated, then summarized and includes physical properties 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.

  13. Phase formation in the Li2MoO4-K2MoO4-In2(MoO4)3 system and crystal structures of new compounds K3InMo4O15 and LiK2In(MoO4)3

    NASA Astrophysics Data System (ADS)

    Khal'baeva, Klara M.; Solodovnikov, Sergey F.; Khaikina, Elena G.; Kadyrova, Yuliya M.; Solodovnikova, Zoya A.; Basovich, Olga M.

    2012-03-01

    XRD study of solid-phase interaction in the Li2MoO4-K2MoO4-In2(MoO4)3 system was performed. The boundary K2MoO4-In2(MoO4)3 system is an non-quasibinary join of the K2O-In2O3-MoO3 system where a new polymolybdate K3InMo4O15 isotypic to K3FeMo4O15 was found. In the structure (а=33.2905(8), b=5.8610(1), c=15.8967(4) Å, β=90.725(1)°, sp. gr. C2/c, Z=8, R(F)=0.0407), InO6 octahedra, Mo2O7 diortho groups and MoO4 tetrahedra form infinite ribbons {[In(MoO4)2(Mo2O7)]3-}∞ along the b-axis. Between the chains, 8- to 10-coordinate potassium cations are located. A subsolidus phase diagram of the Li2MoO4-K2MoO4-In2(MoO4)3 system was constructed and a novel triple molybdate LiK2In(MoO4)3 was revealed. Its crystal structure (a=7.0087(2), b=9.2269(3), c=10.1289(3) Å, β=107.401(1)°, sp. gr. P21, Z=2, R(F)=0.0280) contains an open framework of vertex-shared MoO4 tetrahedra, InO6 octahedra and LiO5 tetragonal pyramids with nine- and seven-coordinate potassium ions in the framework channels.

  14. [H{sub 3}N(CH{sub 2}){sub 4}NH{sub 3}]{sub 2}[Al{sub 4}(C{sub 2}O{sub 4})(H{sub 2}PO{sub 4}){sub 2}(PO{sub 4}){sub 4}].4[H{sub 2}O]: A new layered aluminum phosphate-oxalate

    SciTech Connect

    Peng Li; Li Jiyang; Yu Jihong . E-mail: jihong@mail.jlu.edu.cn; Li Guanghua; Fang Qianrong; Xu Ruren . E-mail: rrxu@mail.jlu.edu.cn

    2005-09-15

    A new layered inorganic-organic hybrid aluminum phosphate-oxalate [H{sub 3}N(CH{sub 2}){sub 4}NH{sub 3}]{sub 2}[Al{sub 4}(C{sub 2}O{sub 4})(H{sub 2}PO{sub 4}){sub 2}(PO{sub 4}){sub 4}].4[H{sub 2}O](AlPO-CJ25) has been synthesized hydrothermally, by using 1,4-diaminobutane (DAB) as structure-directing agent. The structure has been solved by single-crystal X-ray diffraction analysis and further characterized by IR, {sup 31}P MAS NMR, TG-DTA as well as compositional analyses. Crystal data: the triclinic space group P-1, a=8.0484(7) A, b=8.8608(8) A, c=13.2224(11) A, {alpha}=80.830(6) deg. , {beta}=74.965(5) deg. , {gamma}=78.782(6) deg. , Z=2, R {sub 1[} {sub I} {sub >2} {sub {sigma}} {sub (} {sub I} {sub )]}=0.0511 and wR {sub 2(alldata)}=0.1423. The alternation of AlO{sub 4} tetrahedra and PO{sub 4} tetrahedra gives rise to the four-membered corner-sharing chains, which are interconnected through AlO{sub 6} octahedra to form the layered structure with 4,6-net sheet. Interestingly, oxalate ions are bis-bidentately bonded by participating in the coordination of AlO{sub 6}, and bridging the adjacent AlO{sub 6} octahedra. The layers are held with each other through strong H-bondings between the terminal oxygens. The organic ammonium cations and water molecules are located in the large cavities between the interlayer regions. -- Graphical abstract: The alternation of AlO{sub 4} tetrahedra and PO{sub 4} tetrahedra gives rise to the four-membered corner-sharing chains, which are interconnected through AlO{sub 6} octahedra to form the layered structure with 4,6-net sheet. Oxalate ions are bis-bidentately boned by participating in the coordination of AlO{sub 6}, and bridging the adjacent AlO{sub 6} octahedra.

  15. 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

  16. Anisotropic laser properties of Yb:Ca3La2(BO3)4 disordered crystal

    NASA Astrophysics Data System (ADS)

    Wang, Lisha; Xu, Honghao; Pan, Zhongben; Han, Wenjuan; Chen, Xiaowen; Liu, Junhai; Yu, Haohai; Zhang, Huaijin

    2016-08-01

    A study is carried out experimentally on the anisotropy in the laser action of Yb:Ca3La2(BO3)4 disordered crystal, demonstrated with the output coupling changed over a wide range from 0.5% to 40%. Complex polarization state variation with output coupling and evolution with pump power are observed in the laser operation achieved with a- and c-cut crystal samples. A maximum output power of 8.2 W is produced at wavelengths around 1043 nm, with an incident pump power of 24.9 W, the optical-to-optical efficiency being 33%. The polarized absorption and emission cross section spectra are also presented.

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

    PubMed

    Megally Abdo, Nadia Youssef; Kamel, Mona Monir

    2015-01-01

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

  18. Crystal structure of Ag2(μ-SCN)2(NH3)4

    PubMed Central

    Müller, Thomas G.; Kraus, Florian

    2016-01-01

    Di-μ-thio­cyanato-bis­[diamminesilver(I)], [Ag2(μ-SCN)2(NH3)4], was synthesized by the reaction of AgSCN with anhydrous liquid ammonia. In the binuclear mol­ecule, the AgI atom is coordinated by two ammine ligands and the S atom of one thio­cyanate ligand. Two of these [Ag(SCN)(NH3)2] units are bridged by the S atoms of the thio­cyanate anions at longer distances, leading to a dimer with point group symmetry C 2. The distance between the AgI atoms in the dimer is at 3.0927 (6) Å within the range of argentophilic inter­actions. The crystal structure displays N—H⋯N and N—H⋯S hydrogen-bonding inter­actions that build up a three-dimensional network. PMID:27555922

  19. Crystal structure of Ag2(μ-SCN)2(NH3)4.

    PubMed

    Müller, Thomas G; Kraus, Florian

    2016-07-01

    Di-μ-thio-cyanato-bis-[diamminesilver(I)], [Ag2(μ-SCN)2(NH3)4], was synthesized by the reaction of AgSCN with anhydrous liquid ammonia. In the binuclear mol-ecule, the Ag(I) atom is coordinated by two ammine ligands and the S atom of one thio-cyanate ligand. Two of these [Ag(SCN)(NH3)2] units are bridged by the S atoms of the thio-cyanate anions at longer distances, leading to a dimer with point group symmetry C 2. The distance between the Ag(I) atoms in the dimer is at 3.0927 (6) Å within the range of argentophilic inter-actions. The crystal structure displays N-H⋯N and N-H⋯S hydrogen-bonding inter-actions that build up a three-dimensional network. PMID:27555922

  20. Synthesis, structure, and photoluminescence properties of novel KBaSc2 (PO4 )3 :Ce(3+) /Eu(2+) /Tb(3+) phosphors for white-light-emitting diodes.

    PubMed

    Jiao, Mengmeng; Lü, Wei; Shao, Baiqi; Zhao, Lingfei; You, Hongpeng

    2015-08-24

    A series of novel KBaSc2 (PO4 )3 :Ce(3+) /Eu(2+) /Tb(3+) phosphors are prepared using a solid-state reaction. X-ray diffraction analysis and Rietveld structure refinement are used to check the phase purity and crystal structure of the prepared samples. Ce(3+) - and Eu(2+) -doped phosphors both have broad excitation and emission bands, owing to the spin- and orbital-allowed electron transition between the 4f and 5d energy levels. By co-doping the KBaSc2 (PO4 )3 :Eu(2+) and KBaSc2 (PO4 )3 :Ce(3+) phosphors with Tb(3+) ions, tunable colors from blue to green can be obtained. The critical distance between the Eu(2+) and Tb(3+) ions is calculated by a concentration quenching method and the energy-transfer mechanism for Eu(2+) →Tb(3+) is studied by utilizing the Inokuti-Hirayama model. In addition, the quantum efficiencies of the prepared samples are measured. The results indicate that KBaSc2 (PO4 )3 :Eu(2+) ,Tb(3+) and KBaSc2 (PO4 )3 :Ce(3+) ,Tb(3+) phosphors might have potential applications in UV-excited white-light-emitting diodes. PMID:26202348

  1. (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

  2. 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

  3. Optimization of a Novel Binding Motif to (E)-3-(3,5-Difluoro-4-((1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl)acrylic Acid (AZD9496), a Potent and Orally Bioavailable Selective Estrogen Receptor Downregulator and Antagonist.

    PubMed

    De Savi, Chris; Bradbury, Robert H; Rabow, Alfred A; Norman, Richard A; de Almeida, Camila; Andrews, David M; Ballard, Peter; Buttar, David; Callis, Rowena J; Currie, Gordon S; Curwen, Jon O; Davies, Chris D; Donald, Craig S; Feron, Lyman J L; Gingell, Helen; Glossop, Steven C; Hayter, Barry R; Hussain, Syeed; Karoutchi, Galith; Lamont, Scott G; MacFaul, Philip; Moss, Thomas A; Pearson, Stuart E; Tonge, Michael; Walker, Graeme E; Weir, Hazel M; Wilson, Zena

    2015-10-22

    The discovery of an orally bioavailable selective estrogen receptor downregulator (SERD) with equivalent potency and preclinical pharmacology to the intramuscular SERD fulvestrant is described. A directed screen identified the 1-aryl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole motif as a novel, druglike ER ligand. Aided by crystal structures of novel ligands bound to an ER construct, medicinal chemistry iterations led to (E)-3-(3,5-difluoro-4-((1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl)acrylic acid (30b, AZD9496), a clinical candidate with high oral bioavailability across preclinical species that is currently being evaluated in phase I clinical trials for the treatment of advanced estrogen receptor (ER) positive breast cancer.

  4. Mixed-metal uranium(VI) iodates: hydrothermal syntheses, structures, and reactivity of Rb[UO(2)(CrO(4))(IO(3))(H(2)O)], A(2)[UO(2)(CrO(4))(IO(3))(2)] (A = K, Rb, Cs), and K(2)[UO(2)(MoO(4))(IO(3))(2)].

    PubMed

    Sykora, Richard E; McDaniel, Steven M; Wells, Daniel M; Albrecht-Schmitt, Thomas E

    2002-10-01

    The reactions of the molecular transition metal iodates A[CrO(3)(IO(3))] (A = K, Rb, Cs) with UO(3) under mild hydrothermal conditions provide access to four new, one-dimensional, uranyl chromatoiodates, Rb[UO(2)(CrO(4))(IO(3))(H(2)O)] (1) and A(2)[UO(2)(CrO(4))(IO(3))(2)] (A = K (2), Rb (3), Cs (4)). Under basic conditions, MoO(3), UO(3), and KIO(4) can be reacted to form K(2)[UO(2)(MoO(4))(IO(3))(2)] (5), which is isostructural with 2 and 3. The structure of 1 consists of one-dimensional[UO(2)(CrO(4))(IO(3))(H(2)O)](-) ribbons that contain uranyl moieties bound by bridging chromate and iodate anions as well as a terminal water molecule to create [UO(7)] pentagonal bipyramidal environments around the U(VI) centers. These ribbons are separated from one another by Rb(+) cations. When the iodate content is increased in the hydrothermal reactions, the terminal water molecule is replaced by a monodentate iodate anion to yield 2-4. These ribbons can be further modified by replacing tetrahedral chromate anions with MoO(4)(2)(-) anions to yield isostructural, one-dimensional [UO(2)(MoO(4))(IO(3))(2)](2)(-) ribbons. Crystallographic data: 1, triclinic, space group P(-)1, a = 7.3133(5) A, b = 8.0561(6) A, c = 8.4870(6) A, alpha = 88.740(1) degrees, beta = 87.075(1) degrees, gamma = 71.672(1) degrees, Z = 2; 2, monoclinic, space group P2(1)/c, a = 11.1337(5) A, b = 7.2884(4) A, c = 15.5661(7) A, beta = 107.977(1) degrees, Z = 4; 3, monoclinic, space group P2(1)/c, a = 11.3463(6) A, b = 7.3263(4) A, c = 15.9332(8) A, beta = 108.173(1) degrees, Z = 4; 4, monoclinic, space group P2(1)/n, a = 7.3929(5) A, b = 8.1346(6) A, c = 22.126(2) A, beta = 90.647(1) degrees, Z = 4; 5, monoclinic, space group P2(1)/c, a = 11.3717(6) A, b = 7.2903(4) A, c = 15.7122(8) A, beta = 108.167(1) degrees, Z = 4.

  5. [18F](2S,4S)-4-(3-Fluoropropyl)glutamine as a Tumor Imaging Agent

    PubMed Central

    2015-01-01

    Although the growth and proliferation of most tumors is fueled by glucose, some tumors are more likely to metabolize glutamine. In particular, tumor cells with the upregulated c-Myc gene are generally reprogrammed to utilize glutamine. We have developed new 3-fluoropropyl analogs of glutamine, namely [18F](2S,4R)- and [18F](2S,4S)-4-(3-fluoropropyl)glutamine, 3 and 4, to be used as probes for studying glutamine metabolism in these tumor cells. Optically pure isomers labeled with 18F and 19F (2S,4S) and (2S,4R)-4-(3-fluoropropyl)glutamine were synthesized via different routes and isolated in high radiochemical purity (≥95%). Cell uptake studies of both isomers showed that they were taken up efficiently by 9L tumor cells with a steady increase over a time frame of 120 min. At 120 min, their uptake was approximately two times higher than that of l-[3H]glutamine ([3H]Gln). These in vitro cell uptake studies suggested that the new probes are potential tumor imaging agents. Yet, the lower chemical yield of the precursor for 3, as well as the low radiochemical yield for 3, limits the availability of [18F](2S,4R)-4-(3-fluoropropyl)glutamine, 3. We, therefore, focused on [18F](2S,4S)-4-(3-fluoropropyl)glutamine, 4. The in vitro cell uptake studies suggested that the new probe, [18F](2S,4S)-4-(3-fluoropropyl)glutamine, 4, is most sensitive to the LAT transport system, followed by System N and ASC transporters. A dual-isotope experiment using l-[3H]glutamine and the new probe showed that the uptake of [3H]Gln into 9L cells was highly associated with macromolecules (>90%), whereas the [18F](2S,4S)-4-(3-fluoropropyl)glutamine, 4, was not (<10%). This suggests a different mechanism of retention. In vivo PET imaging studies demonstrated tumor-specific uptake in rats bearing 9L xenographs with an excellent tumor to muscle ratio (maximum of ∼8 at 40 min). [18F](2S,4S)-4-(3-fluoropropyl)glutamine, 4, may be useful for testing tumors that may metabolize glutamine related amino

  6. [(18)F](2S,4S)-4-(3-Fluoropropyl)glutamine as a tumor imaging agent.

    PubMed

    Wu, Zehui; Zha, Zhihao; Li, Genxun; Lieberman, Brian P; Choi, Seok Rye; Ploessl, Karl; Kung, Hank F

    2014-11-01

    Although the growth and proliferation of most tumors is fueled by glucose, some tumors are more likely to metabolize glutamine. In particular, tumor cells with the upregulated c-Myc gene are generally reprogrammed to utilize glutamine. We have developed new 3-fluoropropyl analogs of glutamine, namely [(18)F](2S,4R)- and [(18)F](2S,4S)-4-(3-fluoropropyl)glutamine, 3 and 4, to be used as probes for studying glutamine metabolism in these tumor cells. Optically pure isomers labeled with (18)F and (19)F (2S,4S) and (2S,4R)-4-(3-fluoropropyl)glutamine were synthesized via different routes and isolated in high radiochemical purity (≥95%). Cell uptake studies of both isomers showed that they were taken up efficiently by 9L tumor cells with a steady increase over a time frame of 120 min. At 120 min, their uptake was approximately two times higher than that of l-[(3)H]glutamine ([(3)H]Gln). These in vitro cell uptake studies suggested that the new probes are potential tumor imaging agents. Yet, the lower chemical yield of the precursor for 3, as well as the low radiochemical yield for 3, limits the availability of [(18)F](2S,4R)-4-(3-fluoropropyl)glutamine, 3. We, therefore, focused on [(18)F](2S,4S)-4-(3-fluoropropyl)glutamine, 4. The in vitro cell uptake studies suggested that the new probe, [(18)F](2S,4S)-4-(3-fluoropropyl)glutamine, 4, is most sensitive to the LAT transport system, followed by System N and ASC transporters. A dual-isotope experiment using l-[(3)H]glutamine and the new probe showed that the uptake of [(3)H]Gln into 9L cells was highly associated with macromolecules (>90%), whereas the [(18)F](2S,4S)-4-(3-fluoropropyl)glutamine, 4, was not (<10%). This suggests a different mechanism of retention. In vivo PET imaging studies demonstrated tumor-specific uptake in rats bearing 9L xenographs with an excellent tumor to muscle ratio (maximum of ∼8 at 40 min). [(18)F](2S,4S)-4-(3-fluoropropyl)glutamine, 4, may be useful for testing tumors that may metabolize

  7. Covalent Titanium(IV)-Aryloxide Network Materials: 4,4‧-Biphenoxide 3D and Polyphenolic 2D Motifs

    NASA Astrophysics Data System (ADS)

    Tanski, Joseph M.; Lobkovsky, Emil B.; Wolczanski, Peter

    2000-06-01

    The three- and two-dimensional covalent metal-organic network (CMON) compounds {[Ti(μ1,6:η2,η1-4,4‧-OC12H8O)0.5(μ1,6:η2,η1-4,4‧-OC12H8O)(OiPr)(HOiPr)]2·THF}n (1) and {[Ti(μ1,3-1,3-OC6H4O)(μ-1,3-OC6H4OH)(1,3-OC6H4OH) (HOiPr)]2}n (2) were synthesized by treatment of Ti(OiPr)4 with 4,4‧-dihydroxybiphenyl in THF and resorcinol in CS2, respectively, at 100°C. Diffraction data was collected at the Cornell High Energy Synchrotron Source (CHESS) because of the small, weakly diffracting nature of the crystals. 1 (C26H31O5.5Ti, monoclinic, P21, a=10.137(2), b=15.988(3), c=15.745(3), β=107.76(3)°, Z=4, R=0.0858) and 2 (C21H22O7Ti, monoclinic, P21/c, a=11.955(2), b=16.275(3), c=11.028(2), β=113.25(3)°, Z=4, R=0.0550) are both based upon similar edge-sharing bioctahedral dititanium building blocks, (i.e., Ti2(μ-OAr)2). Six connections per dititanium unit constrain the structural motif of 1 to be base-centered. Four μ1,3-diphenoxides per dititanium core in 2 connect to provide a rectangular net, but the regiochemistry of resorcinol ultimately restricts its dimensionality. The structures suggest design elements based on the number and geometry of connecting organic linkages.

  8. Controlled precipitation of nesquehonite (MgCO 3·3H 2O) by the reaction of MgCl 2 with (NH 4) 2CO 3

    NASA Astrophysics Data System (ADS)

    Wang, Yong; Li, Zhibao; Demopoulos, George P.

    2008-03-01

    In this study, homogeneous (unseeded) precipitation of nesquehonite (MgCO 3·3H 2O) by the reaction of MgCl 2 with (NH 4) 2CO 3 in supersaturated solutions was investigated. Factors that influence the precipitation of MgCO 3·3H 2O, such as reaction temperature, initial concentration, stirring speed, titration speed, equilibration time, have been studied. SEM images and particle size distribution show that the temperature, initial concentration and titration speed have significant effect on nesquehonite's crystal morphology and particle size. In addition, stirring speed and equilibration time also have some influence on its properties. X-ray powder diffraction (XRD) results show that the obtained crystals compositions are greatly affected by the reaction temperature. With the morphological transformation, their corresponding composition also change from MgCO 3· xH 2O to Mg 5(CO 3) 4(OH) 2·4H 2O in the interval of 288-333 K. With the optimization of operating conditions, the crystals can grow up to a length of about 40 μm and a width of 5 μm, indicating good filtration properties. High-purity nesquehonite obtained in this study was calcined to produce highly pure MgO at 1073 K as shown by XRD results.

  9. Ethyl 3-(4-hydroxy-phen-oxy)-2-(4-methoxy-phen-yl)acrylate.

    PubMed

    Hou, Jin

    2008-11-08

    In the title compound, C(18)H(18)O(5), the dihedral angle between the two benzene rings is 55.2 (3)°. The ethyl acrylate linkage is planar and forms dihedral angles of 21.3 (3) and 41.0 (3)°, respectively, with the hydroxy-phenyl and methoxy-phenyl rings. In the crystal structure, mol-ecules are linked into zigzag chains along the b axis by O-H⋯O hydrogen bonds.

  10. Discovery of potent aryl-substituted 3-[(3-methylpyridine-2-carbonyl) amino]-2,4-dimethyl-benzoic acid EP4 antagonists with improved pharmacokinetic profile.

    PubMed

    Blanco, Maria-Jesus; Vetman, Tatiana; Chandrasekhar, Srinivasan; Fisher, Matthew J; Harvey, Anita; Chambers, Mark; Lin, Chaohua; Mudra, Daniel; Oskins, Jennifer; Wang, Xu-Shan; Yu, Xiao-Peng; Warshawsky, Alan M

    2016-02-01

    Two new series of EP4 antagonists containing a 3-methylaryl-2-carbonyl core have been identified. One series has a 3-substituted-phenyl core, while the other one incorporates a 3-substituted pyridine. Both series led to compounds with potent activity in functional and human whole blood (hWB) assays. In the pyridine series, compound 7a was found to be a highly potent and selective EP4 antagonist, with suitable rat and dog pharmacokinetic profiles.

  11. 49 CFR 173.124 - Class 4, Divisions 4.1, 4.2 and 4.3-Definitions.

    Code of Federal Regulations, 2014 CFR

    2014-10-01

    ... fire through friction, such as matches; (ii) Show a burning rate faster than 2.2 mm (0.087 inches) per... material. A self-heating material is a material that through a process where the gradual reaction of that substance with oxygen (in air) generates heat. If the rate of heat production exceeds the rate of heat...

  12. 49 CFR 173.124 - Class 4, Divisions 4.1, 4.2 and 4.3-Definitions.

    Code of Federal Regulations, 2013 CFR

    2013-10-01

    ... fire through friction, such as matches; (ii) Show a burning rate faster than 2.2 mm (0.087 inches) per... material. A self-heating material is a material that through a process where the gradual reaction of that substance with oxygen (in air) generates heat. If the rate of heat production exceeds the rate of heat...

  13. 49 CFR 173.124 - Class 4, Divisions 4.1, 4.2 and 4.3-Definitions.

    Code of Federal Regulations, 2011 CFR

    2011-10-01

    ...) Show a burning rate faster than 2.2 mm (0.087 inches) per second when tested in accordance with the UN... material that through a process where the gradual reaction of that substance with oxygen (in air) generates heat. If the rate of heat production exceeds the rate of heat loss, then the temperature of...

  14. Room-temperature laser action at 4.3--4.4 {micro}m in CaGa{sub 2}S{sub 4}:Dy{sup 3+}

    SciTech Connect

    Nostrand, M; Page, R H; Payne, S A; Krupke, W F; Schunemann

    1999-04-22

    The authors report room-temperature mid-IR laser operation in a new low-phonon-frequency, non-hygroscopic host crystal CaGa{sub 2}S{sub 4} (calcium thiogallate). Laser action at 4.31 {micro}m on the {sup 6}H{sub 11/2} {r_arrow}{sup 6}H{sub 13/2} transition of trivalent dysprosium was achieved with a slope efficiency of 1.6%.

  15. Crystal structure of 2-[(3S,4S)-4-(anthracen-9-yl)-1-(4-meth­oxy­phen­yl)-2-oxoazetidin-3-yl]-2-aza-2H-phenalene-1,3-dione unknown solvate

    PubMed Central

    Çelik, Ísmail; Akkurt, Mehmet; Jarrahpour, Aliasghar; Rad, Javad Ameri; Çelik, Ömer

    2015-01-01

    The central β-lactam ring of the title compound, C36H24N2O4, is almost planar (r.m.s. deviation = 0.003 Å) and makes dihedral angles of 17.17 (19), 89.76 (17) and 78.44 (17)° with the benzene ring, the anthracene ring (r.m.s. deviation = 0.003 Å) and the 1H-benzo[de]iso­quinoline-1,3(2H)-dione moiety, which is nearly planar [maximum deviation = 0.098 (2) Å], respectively. The mol­ecular structure is stabilized by an intra­molecular C—H⋯N hydrogen bond. In the crystal, mol­ecules are linked via C—H⋯π and π–π stacking inter­actions [centroid–centroid distances = 3.5270 (19) and 3.779 (2) Å], forming a three-dimensional structure. A region of disordered electron density, probably disordered solvent mol­ecules, was treated with the SQUEEZE procedure in PLATON [Spek (2015 ▸). Acta Cryst. C71, 9–18], which indicated a solvent cavity of 322 Å3 containing approximately 91 electrons. Their formula mass and unit-cell characteristics were not taken into account during the refinement. PMID:25844239

  16. Crystal structure of 2-[(3S,4S)-4-(anthracen-9-yl)-1-(4-meth-oxy-phen-yl)-2-oxoazetidin-3-yl]-2-aza-2H-phenalene-1,3-dione unknown solvate.

    PubMed

    Çelik, Ísmail; Akkurt, Mehmet; Jarrahpour, Aliasghar; Rad, Javad Ameri; Çelik, Ömer

    2015-03-01

    The central β-lactam ring of the title compound, C36H24N2O4, is almost planar (r.m.s. deviation = 0.003 Å) and makes dihedral angles of 17.17 (19), 89.76 (17) and 78.44 (17)° with the benzene ring, the anthracene ring (r.m.s. deviation = 0.003 Å) and the 1H-benzo[de]iso-quinoline-1,3(2H)-dione moiety, which is nearly planar [maximum deviation = 0.098 (2) Å], respectively. The mol-ecular structure is stabilized by an intra-molecular C-H⋯N hydrogen bond. In the crystal, mol-ecules are linked via C-H⋯π and π-π stacking inter-actions [centroid-centroid distances = 3.5270 (19) and 3.779 (2) Å], forming a three-dimensional structure. A region of disordered electron density, probably disordered solvent mol-ecules, was treated with the SQUEEZE procedure in PLATON [Spek (2015 ▶). Acta Cryst. C71, 9-18], which indicated a solvent cavity of 322 Å(3) containing approximately 91 electrons. Their formula mass and unit-cell characteristics were not taken into account during the refinement. PMID:25844239

  17. 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,...

  18. 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,...

  19. 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,...

  20. 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,...

  1. 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,...

  2. Variable temperature pressure broadening of the 4(1,4)-3(2,1) transition of H2O by O2 and N2

    NASA Technical Reports Server (NTRS)

    Goyette, Thomas M.; Delucia, Frank C.; Dutta, J. M.; Jones, C. R.

    1993-01-01

    The O2 and N2 pressure-broadening parameters of the 4(1,4)-3(2,1) rotational transition in the ground vibrational state of H2O have been measured in the temperature range between 100 and 520 K. Above 250 K the measurements were made in an equilibrium cell. Below 250 K a cell, which uses collisional cooling to circumvent the temperature limits imposed by the vapor pressure of the sample gas, was used. The data were fitted to an exponential temperature-dependence for data above 150 K with resultant n values of 0.81(3) for O2 and 0.70(3) for N2, where the entries in parentheses represent the error in the last significant figure of the parameter. Below 150 K the measured pressure-broadening parameters are smaller than those calculated using these values of n.

  3. Solvent extraction of metals with 4-dinitrobenzoyl-2,4-dihydro-5-methyl-2-phenyl-3h-pyrazol-3-one (DMPP)

    SciTech Connect

    Arora, H.C.; Puram, R.K.; Rao, G.N.

    1983-01-01

    The mechanism of the extraction of copper(II), nickel(II), cobalt(II) and thorium(IV) from aqueous buffer media with 4-dinitrobenzoyl1-2,4-dihydro-5-methy1-3H-pyrazol-3-one (DMPP) in benzene has been investigated. The values of log K where K refers to the extraction equilibrium Mn/sup +/ + nHL in equilibrium MLn + nH/sup +/ are Cu(II)(+0.3), Co(II)(-6.65), Ni(II)(-5.04) and Th(IV)(+6.1). Solid complexes synthesized have the composition CuL/sub 2/ x 2H/sub 2/O and ThL/sub 4/ respectively (L=anion of the ligand). DMPP seems to be superior to the corresponding 4-benzoyl and 4-nitrobenzoyl derivatives of 2,4-dihydro-5-methyl-2-phenyl1-3H-pyrazol-3-one (MPP) and also better than thenoyltrifluoroacetone, the popularly employed fluorinated ..beta..-diketone in the systems investigated. 2 figures.

  4. 3,4-Dihydroxyphenylacetate 2,3-dioxygenase from Klebsiella pneumoniae, a Mg(2+)-containing dioxygenase involved in aromatic catabolism.

    PubMed Central

    Gibello, A; Ferrer, E; Martín, M; Garrido-Pertierra, A

    1994-01-01

    3,4-Dihydroxyphenylacetate 2,3-dioxygenase, an extradiol-ring-cleavage dioxygenase, has been purified from Klebsiella pneumoniae to homogeneity. The enzyme has an M(r) of 102,000 in its tetrameric form with an M(r) of 25,500 for each subunit. Unlike most other dioxygenases, the enzyme reported here contains Mg2+, as determined by atomic-absorption spectrophotometry and plasma emission metal analysis. The enzyme was shown to contain approx. 1 g-atom of Mg2+/mol of protein and we suggest an alpha 4 Mg2+ quaternary structure. This is the first report of a dioxygenase containing Mg2+ in its structure. Images Figure 1 PMID:8037662

  5. 40 CFR 35.935-4 - Step 2+3 projects.

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... 40 Protection of Environment 1 2011-07-01 2011-07-01 false Step 2+3 projects. 35.935-4 Section 35... STATE AND LOCAL ASSISTANCE Grants for Construction of Treatment Works-Clean Water Act § 35.935-4 Step 2+3 projects. A grantee which has received step 2=3 grant assistance must make submittals required...

  6. 40 CFR 35.935-4 - Step 2+3 projects.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 40 Protection of Environment 1 2010-07-01 2010-07-01 false Step 2+3 projects. 35.935-4 Section 35... STATE AND LOCAL ASSISTANCE Grants for Construction of Treatment Works-Clean Water Act § 35.935-4 Step 2+3 projects. A grantee which has received step 2=3 grant assistance must make submittals required...

  7. Synthesis and biological activity of hydrazide hydrazones and their corresponding 3-acetyl-2,5-disubstituted-2,3-dihydro-1,3,4-oxadiazoles

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Various new 3-acetyl-2,5-disubstituted-2,3-dihydro-1,3,4-oxadiazoles (11-20) were prepared by the reaction of aryl substituted hydrazones of 4-fluorobenzoic acid hydrazide (1-10) with acetic anhydride. The structures of the newly synthesized compounds 11-20, were confirmed by UV, IR and 1H NMR spec...

  8. Synthesis and Photoluminescence Characteristics of CaIn2O4:Dy3+ Phosphors Co-Doped with Gd3+, Zn2+ or AI3+ Ions.

    PubMed

    Gou, Jing; Wang, Jing; Yu, Binxun; Zhang, Dongyang

    2016-04-01

    Novel warm-white emitting phosphors CaIn2O4:Dy3+ co-doped with Gd3+, Zn2+, or Al3+ ions were prepared by solid state reaction. In this paper, a strategy of co-doping with different ions was used with the aim of affecting the luminescence properties of CaIn204:0.6%Dy3+ under NUV excitation. The luminescence intensities of CaIn2O4:0.6%Dy3+ were enhanced by 0.2% Gd3+ or 0.2% Zn2+ ions co-doping under 367 nm excitation, but lowered by co-doping with 0.2% Al3+ ions. Furthermore, the chromaticity coordinates of CaIn2O4:0.6%Dy3+ can be tuned from the cold-white region to warm-white region with Gd3+ or Zn2+ ions co-doping. These findings show that CaIn2O4:0.6%Dy3+,0.2% Gd3+, and CaIn2O4:0.6%Dy3+,0.2% Zn2+ have potential application value as new warm-white LED phosphors. PMID:27451749

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

    PubMed

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

    2014-12-01

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

  10. Ligand-controlled access to [4 + 2] and [4 + 3] cycloadditions in gold-catalyzed reactions of allene-dienes.

    PubMed

    Mauleón, Pablo; Zeldin, Rachel M; González, Ana Z; Toste, F Dean

    2009-05-13

    By adjustment of the electronic properties of the ancilliary ligands, high selectivity can be achieved for either [4 + 2] or [4 + 3] cycloaddition reactions of allene-dienes catalyzed by gold(I). Triarylphosphitegold(I) complexes are employed as catalysts for a [4 + 2] cycloaddition reaction leading to alkylidenecyclohexenes. Conversely, di-tert-butylbiphenylphosphinegold(I)-catalyzed reactions afford cycloheptadienes via [4 + 3] cycloaddition reactions.

  11. A detailed study of antibacterial 3-acyltetramic acids and 3-acylpiperidine-2,4-diones.

    PubMed

    Jeong, Yong-Chul; Bikadi, Zsolt; Hazai, Eszter; Moloney, Mark G

    2014-08-01

    Inspired by the core fragment of antibacterial natural products such as streptolydigin, 3-acyltetramic acids and 3-acylpiperidine-2,4-diones have been synthesised from the core heterocycle by direct acylation with the substituted carboxylic acids using a strategy which permits ready access to a structurally diverse compound library. The antibacterial activity of these systems has been established against a panel of Gram-positive and Gram-negative bacteria, with activity mostly against the former, which in some cases is very potent. Data consistent with modes of action against undecaprenylpyrophosphate synthase (UPPS) and/or RNA polymerase (RNAP) for a small subset of the library has been obtained. The most active compounds have been shown to exhibit binding at known binding sites of streptolydigin and myxopyronin at UPPS and RNAP. These systems offer potential for their antibacterial activity, and further demonstrate the use of natural products as biologically validated starting points for drug discovery. PMID:24838989

  12. Outcomes of the 5-4-3-2-1 Go Childhood Obesity Community Trial

    ERIC Educational Resources Information Center

    Evans, W. Douglas; Christoffel, Katherine K.; Necheles, Jonathan; Becker, Adam B.; Snider, Jeremy

    2011-01-01

    Objectives: To determine effects of the "5-4-3-2-1 Go" community social marketing campaign on obesity risk factors. Methods: We randomly assigned 524 parents of 3- to 7-year-old children to receive "5-4-3-2-1 Go" counseling or not. We surveyed parents about "5-4-3-2-1 Go!" behaviors and perceptions of children's behaviors at baseline and one year…

  13. 49 CFR 173.124 - Class 4, Divisions 4.1, 4.2 and 4.3-Definitions.

    Code of Federal Regulations, 2012 CFR

    2012-10-01

    ... material must be determined using the testing protocol from Figure 14.2 (Flow Chart for Assigning Self... Manual of Tests and Criteria (IBR, see § 171.7 of this subchapter); or (iii) Any metal powders that can... § 173.124, see the List of CFR Sections Affected, which appears in the Finding Aids section of...

  14. 49 CFR 173.124 - Class 4, Divisions 4.1, 4.2 and 4.3-Definitions.

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ...: (1) Its heat of decomposition is less than 300 J/g; or (2) Its self-accelerating decomposition... Division 5.1 containing less than 5.0% combustible organic substances; or (E) The Associate Administrator... (i.e. liquid or solid), in accordance with the definition of liquid and solid in § 171.8 of...

  15. Synthesis and molecular structure of (4 sub 5 )(1,2,3,4,5)ferrocenophane ((4)superferrocenophane)

    SciTech Connect

    Hisatome, Masao; Watanabe, Jun; Kawajiri, Yoshiki; Yamakawa, Koji ); Iitaka, Yoichi )

    1990-02-01

    (4{sub 5})(1,2,3,4,5)Ferrocenophane, which has been given the trivial name (4)superferrocenophane, was synthesized by the stepwise construction of a tetramethylene bridge via formation of a three-carbon bridge followed by bridge enlargement. The {sup 1}H NMR spectrum showed two broad signals for the methylene resonances ({delta} 1.97 and 2.54). No other signal was present. In the {sup 13}C NMR spectrum, only three signals were observed at {delta} 87.31, 28.66, and 25.12, which were assigned to the cyclopentadienyl rings and the {alpha}- and {beta}-methylene carbons, respectively. The absorption band of d-d transition in the visible region shifted to a considerably shorter wavelength (403 nm) as compared with that of ferrocene (443 nm). The crystal structure {alpha} was determined by X-ray diffraction. Compound crystallizes in the tetragonal system, space group I42d with unit cell parameters a = 15.453 (8), c = 18.968 (10) {angstrom}, and Z = 8. The whole shape of is nearly spherical. The thermal vibrations of the {beta}-methylene carbons on the bridges are large and remarkably anisotropic. The distances between the {beta}-carbon and the adjacent carbons are unusually short (1.286 (17)-1.420 (13) {angstrom}).

  16. Copper Selenidophosphates Cu4P2Se6, Cu4P3Se4, Cu4P4Se3, and CuP2Se, Featuring Zero-, One-, and Two-Dimensional Anions.

    PubMed

    Kuhn, Alexander; Schoop, Leslie M; Eger, Roland; Moudrakovski, Igor; Schwarzmüller, Stefan; Duppel, Viola; Kremer, Reinhard K; Oeckler, Oliver; Lotsch, Bettina V

    2016-08-15

    Five new compounds in the Cu/P/Se phase diagram have been synthesized, and their crystal structures have been determined. The crystal structures of these compounds comprise four previously unreported zero-, one-, and two-dimensional selenidophosphate anions containing low-valent phosphorus. In addition to two new modifications of Cu4P2Se6 featuring the well-known hexaselenidohypodiphosphate(IV) ion, there are three copper selenidophosphates with low-valent P: Cu4P3Se4 contains two different new anions, (i) a monomeric (zero-dimensional) selenidophosphate anion [P2Se4](4-) and (ii) a one-dimensional selenidophosphate anion [Formula: see text], which is related to the well-known gray-Se-like [Formula: see text] Zintl anion. Cu4P4Se3 contains one-dimensional [Formula: see text] polyanions, whereas CuP2Se contains the 2D selenidophosphate [Formula: see text] polyanion. It consists of charge-neutral CuP2Se layers separated by a van der Waals gap which is very rare for a Zintl-type phase. Hence, besides black P, CuP2Se constitutes a new possible source of 2D oxidized phosphorus containing layers for intercalation or exfoliation experiments. Additionally, the electronic structures and some fundamental physical properties of the new compounds are reported. All compounds are semiconducting with indirect band gaps of the orders of around 1 eV. The phases reported here add to the structural diversity of chalcogenido phosphates. The structural variety of this family of compounds may translate into a variety of tunable physical properties. PMID:27447868

  17. Diode-pumped Nd:YVO4 laser emitting at 1074 nm based on the 4 F 3/2-4 I 11/2 transition

    NASA Astrophysics Data System (ADS)

    Ma, Z. Y.; Li, C. L.; Liang, W.; Wang, J. G.

    2011-09-01

    We report a diode-pumped Nd:YVO4 laser emitting at 1074 nm, based on the 4 F 3/2-4 I 11/2 transition, generally used for a 1064 nm emission. A power of 323 mW at 1074 nm has been achieved in continuouswave (CW) operation with a fiber-coupled laser diode emitting 18.2 W at 808 nm. Intracavity second-harmonic generation in CW mode has also been demonstrated with a power of 18 mW at 537 nm by using a LiB3O5 (LBO) nonlinear crystal.

  18. Hydrothermal synthesis and tunable luminescence of NaBaPO4:Eu2+/Tb3+ phosphors

    NASA Astrophysics Data System (ADS)

    Wei, Zhen; Guan, Jinyu; Song, Juanjuan; Xu, Yongchun

    2015-12-01

    NaBaPO4:Eu2+/Tb3+ phosphors were synthesized by the hydrothermal process. The phase structure of obtained samples was characterized by powder X-ray diffraction. The morphology and size were obtained by field emission scanning electron microscope. Under the excitation at 346 nm, NaBaPO4:Eu2+/Tb3+ phosphors exhibited the emission band originating from the 4f65d1 → 4f7 transitions of Eu2+ and the emission bands originating from the 5D4 → 7Fj transitions of Tb3+. The intensities and lifetimes of Eu2+ decrease with increasing Tb3+ concentrations. On the basis of luminescence properties of NaBaPO4:Eu2+/Tb3+ phosphors, we can conclude the energy transfer occurs between Eu2+ and Tb3+ in NaBaPO4 host.

  19. The crystal structure of 3-chloro-2-(4-methyl-phenyl)-2H-pyrazolo-[3,4-b]quinoline.

    PubMed

    Sowmya, Haliwana B V; Suresha Kumara, Tholappanavara H; Jasinski, Jerry P; Millikan, Sean P; Yathirajan, Hemmige S; Glidewell, Christopher

    2015-05-01

    In the mol-ecule of 3-chloro-2-(4-methyl-phen-yl)-2H-pyrazolo-[3,4-b]quinoline, C17H12ClN3, (I), the dihedral angle between the planes of the pyrazole ring and the methyl-ated phenyl ring is 54.25 (9)°. The bond distances in the fused tricyclic system provide evidence for 10-π delocalization in the pyrazolo-pyridine portion of the mol-ecule, with diene character in the fused carbocyclic ring. In the crystal, mol-ecules of (I) are linked by two independent C-H⋯N hydrogen bonds, forming sheets containing centrosymmetric R 2 (2)(16) and R 6 (4)(28) rings, and these sheets are all linked together by π-π stacking inter-actions with a ring-centroid separation of 3.5891 (9) Å.

  20. 2-(3,4-Dichloro-phen-yl)-4-phenyl-benzo[h]quinoline.

    PubMed

    Wu, Nan; Xu, Zhou

    2011-11-01

    In the title compound, C(25)H(15)Cl(2)N, the benzo[h]quinoline system exhibits an approximately planar conformation with an r.m.s. deviation of 0.0202Å and a maximum deviation of 0.039 (1) Å. The aryl group at position 2 is nearly coplanar with the parent ring [dihedral angle = 6.68 (7)°] while the parent ring and the phenyl subsitituent at position 4 form a dihedral angle of 67.11 (4)°. Inter-molecular C-H⋯π inter-actions stabilize the crystal packing. PMID:22219893

  1. Measurements of excess O3, CO2, CH4, C2H4, C2H2, HCN, NO, NH3, HCOOH, CH3COOH, HCHO, and CH3H in 1997 Alaskan biomass burning plumes by airborne Fourier transform infrared spectroscopy (AFTIR) [O3 CO2 CH4 C2H4 C2H2 NH3 CH3COOH CH3H

    NASA Astrophysics Data System (ADS)

    Goode, Jon G.; Yokelson, Robert J.; Ward, Darold E.; Susott, Ronald A.; Babbitt, Ronald E.; Davies, Mary Ann; Hao, Wei Min

    2000-09-01

    We used an airborne Fourier transform infrared spectrometer (AFTIR), coupled to a flow-through, air-sampling cell, on a King Air B-90 to make in situ trace gas measurements in isolated smoke plumes from four, large, boreal zone wildfires in interior Alaska during June 1997. AFTIR spectra acquired near the source of the smoke plumes yielded excess mixing ratios for 13 of the most common trace gases: water, carbon dioxide, carbon monoxide, methane, nitric oxide, formaldehyde, acetic acid, formic acid, methanol, ethylene, acetylene, ammonia and hydrogen cyanide. Emission ratios to carbon monoxide for formaldehyde, acetic acid, and methanol were 2.2±0.4%, 1.3±0.4%, and 1.4±0.1%, respectively. For each oxygenated organic compound, a single linear equation fits our emission factors from Alaska, North Carolina, and laboratory fires as a function of modified combustion efficiency (MCE). A linear equation for predicting the NH3/NOx emission ratio as a function of MCE fits our Alaskan AFTIR results and those from many other studies. AFTIR spectra collected in downwind smoke that had aged 2.2±1 hours in the upper, early plume yielded ΔO3/ΔCO ratios of 7.9±2.4% resulting from O3 production rates of ˜50 ppbv h-1. The ΔNH3/ΔCO ratio in another plume decreased to 1/e of its initial value in ˜2.5 hours. A set of average emission ratios and emission factors for fires in Alaskan boreal forests is derived. We estimate that the 1997 Alaskan fires emitted 46±11 Tg of CO2.

  2. Clusters [Co(As3S3)2]2-, [Ni(As3S3)2]2-, and [{Co(en)}6(μ3-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)}6(μ3-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)}6(μ3-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.

  3. 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...

  4. 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.

  5. 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.

  6. 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.

  7. Magnetic and thermoelectric properties of Fe3-xCoxO4 thin films and CoFe2O4/Fe3O4 superlattices

    NASA Astrophysics Data System (ADS)

    Nguyen van, Quang; Christian, Meny; Duong, Anh Tuan; Shin, Yooleemi; S. H, Rhim; Nguyen Thi, Minh Hai; Cho, Sunglae

    2015-03-01

    Microcrystalline ferrites are used as a medium for the magnetic recording and storage of information. Magnetite, Fe3O4, is a ferrimagnet with a cubic inverse spinel structure and exhibits a metal-insulator, Verwey, transition at about 120 K. It is predicted to possess as half-metallic nature, ~ 100% spin polarization, and high TC (850 K). Cobalt ferrite, Co3O4, is one of the most important members of the ferrite family, which is characterized by its high HC, moderate magnetization and very high magnetocrystalline anisotropy. Here we report on the magnetic and thermoelectric properties of Fe3-xCoxO4 (x = 0 to 1) thin films and CoFe2O4/Fe3O4 superlattices grown on MgO (100) by MBE. XRD and RHEED patterns confirmed the inverse spinel structure of the Fe3O4 films. Magnetic properties of the Fe3-xCoxO4 films are markedly sensitive to the Co content. The Verwey transition was disappeared in Co-doped films. A negative MR curve with butterfly shape was observed with low Co content but disappeared for the samples with x = 0.8 and 1. Seebeck coefficients increased with Co concentration; -70 μV/K for x =0 and -220 μV/K for x =1. We will also discuss on the relationship between magnetic and thermoelectric characteristics in CoFe2O4/Fe3O4 superlattices with the modulations of 5, 10, and 20 nm.

  8. Oct3/4 directly regulates expression of E2F3a in mouse embryonic stem cells

    SciTech Connect

    Kanai, Dai; Ueda, Atsushi; Akagi, Tadayuki; Yokota, Takashi; Koide, Hiroshi

    2015-04-10

    Embryonic stem (ES) cells, derived from the inner cell mass of blastocysts, have a characteristic cell cycle with truncated G1 and G2 phases. Recent findings that suppression of Oct3/4 expression results in a reduced proliferation rate of ES cells suggest the involvement of Oct3/4 in the regulation of ES cell growth, although the underlying molecular mechanism remains unclear. In the present study, we identified E2F3a as a direct target gene of Oct3/4 in ES cells. Oct3/4 directly bound to the promoter region of the E2F3a gene and positively regulated expression of E2F3a in mouse ES cells. Suppression of E2F3a activity by E2F6 overexpression led to the reduced proliferation in ES cells, which was relieved by co-expression of E2F3a. Furthermore, cell growth retardation caused by loss of Oct3/4 was rescued by E2F3a expression. These results suggest that Oct3/4 upregulates E2F3a expression to promote ES cell growth. - Highlights: • Oct3/4 positively regulates E2F3a expression in ES cells. • Oct3/4 binds to the promoter region of the E2F3a gene. • Overexpression of E2F6, an inhibitor of E2F3a, reduces ES cell growth. • E2F3a recovers growth retardation of ES cells caused by Oct3/4 reduction.

  9. 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.

  10. Phosphate Ca1/4Sr1/4Zr2(PO4)3 of the NaZr2(PO4)3 structure type: Synthesis of a dense ceramic material and its radiation testing

    NASA Astrophysics Data System (ADS)

    Orlova, A. I.; Volgutov, V. Yu.; Mikhailov, D. A.; Bykov, D. M.; Skuratov, V. A.; Chuvil'deev, V. N.; Nokhrin, A. V.; Boldin, M. S.; Sakharov, N. V.

    2014-03-01

    The powder of phosphate Ca1/4Sr1/4Zr2(PO4)3 was synthesized by sol-gel processes in the presence of citric acid and ethylene glycol. Ceramic samples were prepared from this powder by Spark Plasma Sintering (SPS), their relative densities were found to be 99.5 ± 0.3% after the isothermal treatment at 860 °С for 3 min.

  11. Coordination Compounds of Strontium. Syntheses, Characterizations, and Crystal Structures of [Sr(u-ONc)(2)(HONc(4))]2 and Sr(5)(u(4)-O)(u(3)-ONep)(4)(u-ONep)(4)(HONep)(solv)(4) (ONc=O(2)CCH(2)CMe(3));Nep=CH(2)CMe(3); solv=tetrahydrofuran or 1-methyl-imida

    SciTech Connect

    Boyle, Timothy J.; Tafoya, Cory J.; Scott, Brian L.; Ziller, Joseph W.

    1999-07-21

    The authors have synthesized and characterized two novel Sr compounds: [Sr({mu}-ONc){sub 2}(HONc){sub 4}]{sub 2} (1, ONc = O{sub 2}CCH{sub 2}CMe{sub 3}), and Sr{sub 5}({mu}{sub 4}-O)({mu}{sub 3}-ONep){sub 4}({mu}-ONep){sub 4}(HONep)(solv){sub 4} [ONep = OCH{sub 2}CMe{sub 3}, solv = tetrahydrofuran (THF), 2a; 1-methyl-imidazole (MeIm), (2b)], that demonstrate increased solubility in comparison to the commercially available Sr precursors. The two metal centers of 1 share 4 unidentate bridging {mu}-ONc ligands and complete their octahedral geometry through the coordination of 4 monodentate terminal HONc ligands. The structure arrangement of the central core of 2a and b are identical, wherein 4 octahedral Sr atoms are arranged in a square geometry around a {mu}{sub 4}-O ligand. An additional 7-coordinated Sr atom sits directly atop the {mu}{sub 4}-O to form a square base pyramidal arrangement of the Sr atoms but the apical Sr-O distance is too long to be considered a bond. In solution, compound 1 is disrupted forming a monomer but 2a and b retain their structures.

  12. Photoabsorption and photoionization cross sections of NH3, PH3, H2S, C2H2, and C2H4 in the VUV region

    NASA Technical Reports Server (NTRS)

    Xia, T. J.; Chien, T. S.; Wu, C. Y. Robert; Judge, D. L.

    1991-01-01

    Using synchrotron radiation as a continuum light source, the photoabsorption and photoionization cross sections of NH3, PH3, H2S, C2H2, and C2H4 have been measured from their respective ionization thresholds to 1060 A. The vibrational constants associated with the nu(2) totally symmetric, out-of-plane bending vibration of the ground electronic state of PH3(+) have been obtained. The cross sections and quantum yields for producing neutral products through photoexcitation of these molecules in the given spectral regions have also been determined. In the present work, autoionization processes were found to be less important than dissociation and predissociation processes in NH3, PH3, and C2H4. Several experimental techniques have been employed in order to examine the various possible systematic errors critically.

  13. Synthesis and biological activity of pyrido[3',2':4,5]furo[3,2-d]pyrimidine derivatives as novel and potent phosphodiesterase type 4 inhibitors.

    PubMed

    Taltavull, Joan; Serrat, Jordi; Gràcia, Jordi; Gavaldà, Amadeu; Córdoba, Mònica; Calama, Elena; Montero, José Luis; Andrés, Míriam; Miralpeix, Montserrat; Vilella, Dolors; Hernández, Begoña; Beleta, Jorge; Ryder, Hamish; Pagès, Lluís

    2011-10-01

    A series of pyrido[3',2':4,5]furo[3,2-d]pyrimidines (PFP) were synthesized and tested for phosphodiesterase type 4 (PDE4) inhibitory activity, with the potential to treat asthma and chronic obstructive pulmonary disease (COPD). Structure-activity relationships within this series, leading to an increase of potency on the enzyme, is presented. Both gem-dimethylcyclohexyl moieties fused to the pyridine ring and the substitution at the 5 position of the PFP scaffold, proved to be key elements in order to get a high affinity in the enzyme.

  14. 40 CFR 721.5252 - 2-Naphthalenecarboxylic acid, 4,4′-methylenebis [3-hydroxy-, zinc salt.

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ...-methylenebis [3-hydroxy-, zinc salt. 721.5252 Section 721.5252 Protection of Environment ENVIRONMENTAL...′-methylenebis [3-hydroxy-, zinc salt. (a) Chemical substance and significant new uses subject to reporting. (1) The chemical substance identified as 2-Naphthalenecarboxylic acid, 4,4′-methylenebis [3-hydroxy-,...

  15. 40 CFR 721.5252 - 2-Naphthalenecarboxylic acid, 4,4′-methylenebis [3-hydroxy-, zinc salt.

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ...-methylenebis [3-hydroxy-, zinc salt. 721.5252 Section 721.5252 Protection of Environment ENVIRONMENTAL...′-methylenebis [3-hydroxy-, zinc salt. (a) Chemical substance and significant new uses subject to reporting. (1) The chemical substance identified as 2-Naphthalenecarboxylic acid, 4,4′-methylenebis [3-hydroxy-,...

  16. 40 CFR 721.5252 - 2-Naphthalenecarboxylic acid, 4,4′-methylenebis [3-hydroxy-, zinc salt.

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ...-methylenebis [3-hydroxy-, zinc salt. 721.5252 Section 721.5252 Protection of Environment ENVIRONMENTAL...′-methylenebis [3-hydroxy-, zinc salt. (a) Chemical substance and significant new uses subject to reporting. (1) The chemical substance identified as 2-Naphthalenecarboxylic acid, 4,4′-methylenebis [3-hydroxy-,...

  17. 40 CFR 721.5252 - 2-Naphthalenecarboxylic acid, 4,4′-methylenebis [3-hydroxy-, zinc salt.

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ...-methylenebis [3-hydroxy-, zinc salt. 721.5252 Section 721.5252 Protection of Environment ENVIRONMENTAL...′-methylenebis [3-hydroxy-, zinc salt. (a) Chemical substance and significant new uses subject to reporting. (1) The chemical substance identified as 2-Naphthalenecarboxylic acid, 4,4′-methylenebis [3-hydroxy-,...

  18. 40 CFR 721.5252 - 2-Naphthalenecarboxylic acid, 4,4′-methylenebis [3-hydroxy-, zinc salt.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ...-methylenebis [3-hydroxy-, zinc salt. 721.5252 Section 721.5252 Protection of Environment ENVIRONMENTAL...′-methylenebis [3-hydroxy-, zinc salt. (a) Chemical substance and significant new uses subject to reporting. (1) The chemical substance identified as 2-Naphthalenecarboxylic acid, 4,4′-methylenebis [3-hydroxy-,...

  19. (2R,3S,4R)-3,4-Isopropyl­idenedi­oxy-2-(phenyl­sulfonyl­meth­yl)pyrrolidin-1-ol

    PubMed Central

    Flores, Mari Fe; Garcia, Pilar; M. Garrido, Narciso; Sanz, Francisca; Diez, David

    2012-01-01

    The title compound, C14H19NO5S, was prepared by nucleophilic addition of the lithium derivative of methyl­phenyl­sulfone to (3S,4R)-3,4-isopropyl­idene­dioxy­pyrroline 1-oxide. There are four mol­ecules in the asymmetric unit. The crystal structure determination confirms the configuration of the chiral centres as 2R,3S,4R. In the crystal, pairs of O—H⋯N hydrogen bonds link the mol­ecules into dimers. PMID:22904989

  20. Energetic Materials Based on 5,5'-Diamino-4,4'-dinitramino-3,3'-bi-1,2,4-triazole.

    PubMed

    Klapötke, Thomas M; Leroux, Marcel; Schmid, Philipp C; Stierstorfer, Jörg

    2016-03-18

    A simple and straightforward synthesis of 5,5'-diamino-4,4'-dinitramino-3,3'-bi-1,2,4-triazole by the selective nitration of 4,4',5,5'-tetraamino-3,3'-bi-1,2,4-triazole is presented. The interaction of the amino and nitramino groups improves the energetic properties of this functionalized bitriazole. For a deeper investigation of these properties, various nitrogen-rich derivatives were synthesized. The new compounds were investigated and characterized by spectroscopy ((1)H and (13)C NMR, IR, Raman), elemental analysis, mass spectrometry, differential thermal analysis (DTA), X-ray analysis, and impact and friction sensitivities (IS, FS). X-ray analyses were performed and deliver insight into structural characteristics with which the stability of the compounds can be explained. The standard enthalpies of formation were calculated for all compounds at the CBS-4M level of theory, revealing highly positive heats of formation. The energetic performance of the new molecules was predicted with the EXPLO5 V6.02 computer. A small-scale shock reactivity test (SSRT) and a toxicity test gave a first impression of the performance and toxicity of selective compounds.

  1. 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.

  2. Tunable emission, energy transfer and charge compensation in Sr3(VO4)2:Sm(3+),P(5+),Na(+) phosphor.

    PubMed

    Cao, Renping; Peng, Dedong; Xu, Haidong; Jiang, Shenhua; Fu, Ting; Luo, Wenjie; Luo, Zhiyang

    2015-11-01

    A series of Sr3(VO4)2:Sm(3+),P(5+),Na(+) phosphors are synthesized by using solid-state reaction method in air. The strongest emission band peaking at ∼600 nm is assigned to the (4)G5/2→(6)H7/2 transition of Sm(3+) ion, and the strong excitation peak at ∼402 nm due to (6)H5/2→(4)F7/2 transition indicates that these phosphors can be excited by near ultraviolet light emitting diode chip. Energy transfer (ET) between VO4(3-) group and Sm(3+) ion can be observed. Sr3(VO4)2:Sm(3+) phosphor with excitation 320 nm exhibits a systematically varied hues from green to yellow by changing Sm(3+) ion concentration from 0 to 6 mol%. The luminous mechanism of Sr3(VO4)2:Sm(3+) phosphor is explained by using the energy level diagrams of VO4(3-) group and Sm(3+) ion. The luminescence properties of Sr3(VO4)2:Sm(3+) phosphor can be improved and tuned by codoping the P(5+) and Na(+) ions due to ET and charge compensation. Lifetimes of Sr2.925Sm0.05(VO4)2, Sr2.925Sm0.05(V0.9P0.1O4)2, and Sr2.9Na0.05Sm0.05(V0.9P0.1O4)2 phosphors are 1.208, 1.219, and 0.796 ms, respectively. The experiment results are helpful to adjust the luminescence properties of Sm(3+)-doped other phosphors.

  3. Ferroelastic phase transitions by 14N NMR spectra in [N(CH3)4]2CoCl4 and [N(CH3)4]2ZnCl4 single crystals

    NASA Astrophysics Data System (ADS)

    Lim, Ae Ran

    2016-09-01

    Changes in the structural geometry of [N(CH3)4]2BCl4 (B=Co and Zn) crystals near the phase transition temperatures were studied by analyzing the 14N nuclear magnetic resonance (NMR) spectra. Two physically inequivalent a-N(1)(CH3)4 and b-N(2)(CH3)4 groups were observed in these spectra. Abrupt changes in the resonance frequency and splitting of 14N NMR signals near the phase transition temperatures were attributed to structural phase transitions, and the primary mechanism of these phase transitions exhibited ferroelastic characteristics. In addition, ferroelasticity of [N(CH3)4]2BCl4 was identified at low temperatures using optical polarizing microscopy.

  4. Thermoluminescence Response of Gamma Irradiated SrAl2O4:Eu2+/Dy3+ Nanophosphor

    NASA Astrophysics Data System (ADS)

    Bedyal, A. K.; Kumar, Vinay; Lochab, S. P.; Singh, Fouran; Ntwaeaborwa, O. M.; Swart, H. C.

    In this paper, we report on the thermoluminescence response of nanocrystalline co-doped alkaline earth aluminates synthesized by combustion method using metal nitrate as precursor and urea as fuel. A broad TL glow peak was observed at 367 K with a shoulder at 400K. TL Anal program has been used for GCD curve fitting. The Kinetic parameters like, the activation energy (Eα), the frequency factor (s) and the order of kinetics were calculated for the SrAl2O4: Eu2+, Dy3+nanophosphors. The best dopants combination was Eu (1 mol%) and Dy (2 mol%). The samples were irradiated with γ-dose in the range 20Gy-800Gy, at room temperature. A shift from 367 K to 376 K was also observed in the main peak with an increase in irradiation dose which suggest that the irradiation doses affect the distributions of traps produced by the gamma-ray irradiations. Kinetic parameters also suggest that TL glow curve in SrAl2O4: Eu2+, Dy3+ nanophosphors is obeying second order kinetics. The nanophosphors show linear response with dose.

  5. β-K3Fe(MoO4)2Mo2O7

    PubMed Central

    Souilem, Amira; Zid, Mohamed Faouzi; Driss, Ahmed

    2014-01-01

    The title compound, tripotassium iron(III) bis­(ortho­molyb­date) dimolybdate, was obtained by a solid-state reaction. The main structural building units are one FeO6 octa­hedron, two MoO4 tetra­hedra and one Mo2O7 dimolybdate group, all with point group symmetries m. These units are linked via corner-sharing to form ribbons parallel to [010]. The three K+ cations are located between the ribbons on mirror planes and have coordination numbers of 10 and 12. Two O atoms of one of the MoO4 tetra­hedra of the dimolybdate group are disordered over two positions in a 0.524 (11):0.476 (11) ratio. The structure of the title compound is compared briefly with that of Rb3FeMo4O15. PMID:25161509

  6. Phosphoinnelite, Ba4Na3Ti3Si4O14(PO4,SO4)2(O,F)3, a new mineral species from peralkaline pegmatite of the Kovdor pluton, Kola Peninsula

    NASA Astrophysics Data System (ADS)

    Pekov, I. V.; Chukanov, N. V.; Kulikova, I. M.; Belakovsky, D. I.

    2007-12-01

    Phosphoinnelite, an analogue of innelite with P > S, has been found in a peralkaline pegmatite vein crosscutting calcite carbonatite at the phlogopite deposit, Kovdor pluton, Kola Peninsula. Cancrinite (partly replaced with thomsonite-Ca), orthoclase, aegirine-augite, pectolite, magnesioarfvedsonite, golyshevite, and fluorapatite are associated minerals. Phosphoinnelite occurs as lath-shaped crystals up to 0.2 × 1 × 6 mm in size, which are combined typically in bunch-, sheaf-, and rosettelike segregations. The color is yellow-brown, with vitreous luster on crystal faces and greasy luster on broken surfaces. The mineral is transparent. The streak is pale yellowish. Phosphoinnelite is brittle, with perfect cleavage parallel to the {010} and good cleavage parallel to the {100}; the fracture is stepped. The Mohs hardness is 4.5 to 5. Density is 3.82 g/cm3 (meas.) and 3.92 g/cm3 (calc.). Phosphoinnelite is biaxial (+), α = 1.730, β = 1.745, and γ = 1.764, 2V (meas.) is close to 90°. Optical orientation is Z^c ˜ 5°. Chemical composition determined by electron microprobe is as follows (wt %): 6.06 Na2O, 0.04 K2O, 0.15 CaO, 0.99 SrO, 41.60 BaO, 0.64 MgO, 1.07 MnO, 1.55 Fe2O3, 0.27 Al2O3, 17.83 SiO2, 16.88 TiO2, 0.74 Nb2O5, 5.93 P2O5, 5.29 SO3, 0.14 F, -O=F2 = -0.06, total is 99.12. The empirical formula calculated on the basis of (Si,Al)4O14 is (Ba3.59Sr0.13K0.01)Σ3.73(Na2.59Mg0.21Ca0.04)Σ3.04(Ti2.80Fe{0.26/3+}Nb0.07)Σ3.13[(Si3.93Al0.07)Σ4O14(P1.11S0.87)Σ1.98O7.96](O2.975F0.10)Σ3.075. The simplified formula is Ba4Na3Ti3Si4O14(PO4,SO4)2(O,F)3. The mineral is triclinic, space group P overline 1 or P1. The unit cell dimensions are a = 5.38, b = 7.10, c = 14.76 Å; α = 99.00°, β = 94.94°, γ = 90.14°; and V = 555 Å3, Z = 1. The strongest lines of the X-ray powder pattern [ d, Å in ( I)( hkl)] are: 14.5(100)(001), 3.455(40)(103), 3.382(35)(0overline 2 2), 2.921(35)(005), 2.810(40)(1overline 1 4), 2.683(90)(200, overline 2 01), 2.133(80)(overline 2 overline

  7. 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.

  8. Zinclipscombite, ZnFe{2/3+}(PO4)2(OH)2, a new mineral species

    NASA Astrophysics Data System (ADS)

    Chukanov, N. V.; Pekov, I. V.; Möckel, S.; Zadov, A. E.; Dubinchuk, V. T.

    2007-12-01

    Zinclipscombite, a new mineral species, has been found together with apophyllite, quartz, barite, jarosite, plumbojarosite, turquoise, and calcite at the Silver Coin mine, Edna Mountains, Valmy, Humboldt County, Nevada, United States. The new mineral forms spheroidal, fibrous segregations; the thickness of the fibers, which extend along the c axis, reaches 20 μm, and the diameter of spherulites is up to 2.5 mm. The color is dark green to brown with a light green to beige streak and a vitreous luster. The mineral is translucent. The Mohs hardness is 5. Zinclipscombite is brittle; cleavage is not observed; fracture is uneven. The density is 3.65(4) g/cm3 measured by hydrostatic weighing and 3.727 g/cm3 calculated from X-ray powder data. The frequencies of absorption bands in the infrared spectrum of zinclipscombite are (cm-1; the frequencies of the strongest bands are underlined; sh, shoulder; w, weak band) 3535, 3330sh, 3260, 1625w, 1530w, 1068, 1047, 1022, 970sh, 768w, 684w, 609, 502, and 460. The Mössbauer spectrum of zinclipscombite contains only a doublet corresponding to Fe3+ with sixfold coordination and a quadrupole splitting of 0.562 mm/s; Fe2+ is absent. The mineral is optically uniaxial and positive, ω = 1.755(5), ɛ = 1.795(5). Zinclipscombite is pleochroic, from bright green to blue-green on X and light greenish brown on Z ( X > Z). Chemical composition (electron microprobe, average of five point analyses, wt %): CaO 0.30, ZnO 15.90, Al2O3 4.77, Fe2O3 35.14, P2O5 33.86, As2O5 4.05, H2O (determined by the Penfield method) 4.94, total 98.96. The empirical formula calculated on the basis of (PO4,AsO4)2 is (Zn0.76Ca0.02)Σ0.78(Fe{1.72/3+} Al0.36)Σ2.08[(PO4)1.86(AsO4)0.14]Σ2.00(OH)1. 80 · 0.17H2O. The simplified formula is ZnFe{2/3+} (PO4)2(OH)2. Zinclipscombite is tetragonal, space group P43212 or P41212; a = 7.242(2) Å, c = 13.125(5) Å, V = 688.4(5) Å3, Z = 4. The strongest reflections in the X-ray powder diffraction pattern ( d, ( I, %) (( hkl

  9. Synthesis and evaluation of 3-(benzylthio)-5-(1H-indol-3-yl)-1,2,4-triazol-4-amines as Bcl-2 inhibitory anticancer agents.

    PubMed

    Hamdy, Rania; Ziedan, Noha; Ali, Samia; El-Sadek, Mohamed; Lashin, Elsaid; Brancale, Andrea; Jones, Arwyn T; Westwell, Andrew D

    2013-04-15

    A series of substituted 3-(benzylthio)-5-(1H-indol-3-yl)-4H-1,2,4-triazol-4-amines has been synthesised and tested in vitro as potential pro-apoptotic Bcl-2-inhibitory anticancer agents. Synthesis of the target compounds was readily accomplished in good yields through a cyclisation reaction between indole-3-carboxylic acid hydrazide and carbon disulfide under basic conditions, followed by S-benzylation. Active compounds, such as the nitrobenzyl analogue 6c, were found to exhibit sub-micromolar IC50 values in Bcl-2 expressing human cancer cell lines. Molecular modelling and ELISA studies further implicated anti-apoptotic Bcl-2 as a candidate molecular target underpinning anticancer activity.

  10. Synthesis, characterization, and crystal structure of 2-amino-7-methyl-5-oxo-4-phenyl-4,5-dihydropyrano[3,2-c] pyran-3-carbonitrile

    SciTech Connect

    Sharma, S.; Banerjee, B.; Brahmachari, G.; Kant, Rajni; Gupta, V. K.

    2015-12-15

    2-Amino-7-methyl-5-oxo-4-phenyl-4,5-dihydropyrano[3,2-c] pyran-3-carbonitrile, C{sub 16}H{sub 12}N{sub 2}O{sub 3} is synthesized via one-pot multi-component reaction at room temperature using commercially available urea as inexpensive and environmentally benign organo-catalyst. Its structure is determined by single-crystal X-ray diffraction technique The crystals are monoclinic, a = 10.7357(12), b = 8.7774(8), c = 15.0759(16) Å, β = 103.575(11)°, Z = 4, sp. gr. P2{sub 1}/n, R = 0.0551 for 1696 observed reflections. The crystal structure is stabilized by N–H···N, C–H···O, and C–H···π interactions.

  11. [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.

  12. Spectroscopic analysis of Tm3 + :NaLa(MoO4)2

    NASA Astrophysics Data System (ADS)

    Merkle, Larry D.; Gruber, John B.; Seltzer, Michael D.; Stevens, Sally B.; Allik, Toomas H.

    1992-11-01

    Absorption spectra of trivalent thulium (Tm3+, 4f12) doped double molybdate NaLa(MoO4)2 (NLM) are reported between 370 and 2000 nm at approximately 16 K. Laser-excited fluorescence spectra obtained at 4.2 K from multiplet manifolds 1G4 and 3H4 to manifolds 3F4 and the ground state 3H6 are also reported. The observed spectra are broad in this disordered host as compared with the spectra observed for Tm3+:YAG (yttrium aluminum garnet). The observed crystal field splitting of the multiplet manifolds in Tm3+:NLM is in reasonable agreement with the calculated splitting based on smoothed crystal field parameters obtained from an analysis of Nd3+:NLM and Er3+:NLM. The smaller crystal field splitting in Tm3+:NLM as compared with Tm3+:YAG may discourage cross-relaxation from the 3H4 to the 3F4 manifold in this host. This in turn may favor laser operation on the 3H43F4 transitions over the 3F43H6 transitions.

  13. Interleukin 2 promotes growth and cytolytic activity in human T3+4-8- thymocytes.

    PubMed Central

    de la Hera, A; Toribio, M L; Marquez, C; Martinez, C

    1985-01-01

    Human thymocytes bearing T3 but neither T4 nor T8 antigens (T3+4-8- cells) were obtained after negative selection of thymocytes, either fresh or cultured in medium containing recombinant interleukin 2 (IL-2), by treatment with Na1/34, OKT4A and B9.4 monoclonal antibodies (which recognize T6, T4, and T8 antigens, respectively) and complement. Quantitative flow cytometry showed a 98% pure population of T3+4-8- lymphocytes, which included proliferating cells. The growth and maturation requirements of these thymocytes were characterized and related to the T3-receptor complex and IL-2 pathways, thought to be used by mature lymphocytes. The results show that addition of recombinant IL-2 promotes, in a dose-dependent way, proliferation and acquisition of effector functions by cultured T3+4-8- thymocytes, the growth being inhibitable by monoclonal antibody 33B73 (anti-Tac). Furthermore, cytolytic activity of T3+4-8- cells induced by recombinant IL-2 is specifically blocked by monoclonal antibody OKT3, showing that it operates via the T3-receptor complex and does not require either T4 or T8 molecules. The finding of in vitro responsiveness to recombinant IL-2 in T3+4-8- thymocytes suggests a role of IL-2 in the growth and maturation of cells committed to the T-cell lineage, during intrathymic differentiation, prior to expression of T4 and T8 molecules. PMID:3929254

  14. 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

  15. (3,3-Difluoro-pyrrolidin-1-yl)-[(2S,4S)-(4-(4-pyrimidin-2-yl-piperazin-1-yl)-pyrrolidin-2-yl]-methanone: A potent, selective, orally active dipeptidyl peptidase IV inhibitor

    SciTech Connect

    Ammirati, Mark J.; Andrews, Kim M.; Boyer, David D.; Brodeur, Anne M.; Danley, Dennis E.; Doran, Shawn D.; Hulin, Bernard; Liu, Shenping; McPherson, R. Kirk; Orena, Stephen J.; Parker, Janice C.; Polivkova, Jana; Qiu, Xiayang; Soglia, Carolyn B.; Treadway, Judith L.; VanVolkenburg, Maria A.; Wilder, Donald C.; Piotrowski, David W.; Pfizer

    2010-10-01

    A series of 4-substituted proline amides was synthesized and evaluated as inhibitors of dipeptidyl pepdidase IV for the treatment of type 2 diabetes. (3,3-Difluoro-pyrrolidin-1-yl)-[(2S,4S)-(4-(4-pyrimidin-2-yl-piperazin-1-yl)-pyrrolidin-2-yl]-methanone (5) emerged as a potent (IC{sub 50} = 13 nM) and selective compound, with high oral bioavailability in preclinical species and low plasma protein binding. Compound 5, PF-00734200, was selected for development as a potential new treatment for type 2 diabetes.

  16. 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.

  17. The crystal chemistry of Ca(10-y)(SiO4)3(SO4)3Cl(2-x-2y)F(x) ellestadite.

    PubMed

    Fang, Yanan; Ritter, Clemens; White, Tim

    2011-12-19

    Fluor-chlorellestadite solid solutions Ca(10)(SiO(4))(3)(SO(4))(3)Cl(2-x)F(x), serving as prototype crystalline matrices for the fixation of hazardous fly ash, were synthesized and characterized by powder X-ray and neutron diffraction (PXRD and PND), transmission electron microscopy (TEM), and Fourier transform infrared spectroscopy (FTIR). The lattice parameters of the ellestadites vary linearly with composition and show the expected shrinkage of unit cell volume as fluorine (IR = 1.33 Å) displaces chlorine (IR = 1.81 Å). FTIR spectra indicate little or no OH(-) in the solid solutions. All compositions conform to P6(3)/m symmetry where F(-) is located at the 2a (0, 0, (1)/(4)) position, while Cl(-) is displaced out of the 6h Ca(2) triangle plane and occupies 4e (0, 0, z) split positions with z ranging from 0.336(3) to 0.4315(3). Si/S randomly occupy the 6h tetrahedral site. Ellestadites rich in Cl (x ≤ 1.2) show an overall deficiency in halogens (<2 atom per formula unit), particularly Cl as a result of CaCl(2) volatilization, with charge balance achieved by the creation of Ca vacancies (Ca(2+) + 2Cl(-) →□(Ca) + 2□(Cl)) leading to the formula Ca(10-y)(SiO(4))(3)(SO(4))(3)Cl(2-x-2y)F(x). For F-rich compositions the vacancies are found at Ca(2), while for Cl-rich ellestadites, vacancies are at Ca(1). It is likely the loss of CaCl(2) which leads tunnel anion vacancies promotes intertunnel positional disorder, preventing the formation of a P2(1)/b monoclinic dimorph, analogous to that reported for Ca(10)(PO(4))(6)Cl(2). Trends in structure with composition were analyzed using crystal-chemical parameters, whose systematic variations served to validate the quality of the Rietveld refinements. PMID:22111559

  18. The crystal chemistry of Ca(10-y)(SiO4)3(SO4)3Cl(2-x-2y)F(x) ellestadite.

    PubMed

    Fang, Yanan; Ritter, Clemens; White, Tim

    2011-12-19

    Fluor-chlorellestadite solid solutions Ca(10)(SiO(4))(3)(SO(4))(3)Cl(2-x)F(x), serving as prototype crystalline matrices for the fixation of hazardous fly ash, were synthesized and characterized by powder X-ray and neutron diffraction (PXRD and PND), transmission electron microscopy (TEM), and Fourier transform infrared spectroscopy (FTIR). The lattice parameters of the ellestadites vary linearly with composition and show the expected shrinkage of unit cell volume as fluorine (IR = 1.33 Å) displaces chlorine (IR = 1.81 Å). FTIR spectra indicate little or no OH(-) in the solid solutions. All compositions conform to P6(3)/m symmetry where F(-) is located at the 2a (0, 0, (1)/(4)) position, while Cl(-) is displaced out of the 6h Ca(2) triangle plane and occupies 4e (0, 0, z) split positions with z ranging from 0.336(3) to 0.4315(3). Si/S randomly occupy the 6h tetrahedral site. Ellestadites rich in Cl (x ≤ 1.2) show an overall deficiency in halogens (<2 atom per formula unit), particularly Cl as a result of CaCl(2) volatilization, with charge balance achieved by the creation of Ca vacancies (Ca(2+) + 2Cl(-) →□(Ca) + 2□(Cl)) leading to the formula Ca(10-y)(SiO(4))(3)(SO(4))(3)Cl(2-x-2y)F(x). For F-rich compositions the vacancies are found at Ca(2), while for Cl-rich ellestadites, vacancies are at Ca(1). It is likely the loss of CaCl(2) which leads tunnel anion vacancies promotes intertunnel positional disorder, preventing the formation of a P2(1)/b monoclinic dimorph, analogous to that reported for Ca(10)(PO(4))(6)Cl(2). Trends in structure with composition were analyzed using crystal-chemical parameters, whose systematic variations served to validate the quality of the Rietveld refinements.

  19. 2-Amino-4-methylpyridinium 2-hy­droxy-3,5-dinitro­benzoate

    PubMed Central

    Quah, Ching Kheng; Hemamalini, Madhukar; Fun, Hoong-Kun

    2010-01-01

    In the anion of the title mol­ecular salt, C6H9N2 +·C7H3N2O7 −, the two nitro groups are twisted from the attached benzene ring with dihedral angles of 27.36 (10) and 4.86 (11)°. The anion is stabilized by an intra­molecular O—H⋯O hydrogen bond, which generates an S(6) ring motif. In the crystal, the cations and anions are linked by N—H⋯O and C—H⋯O inter­actions and are further consolidated by C—H⋯π inter­actions, to generate a three-dimensional network. A short O⋯N contact of 2.876 (2) Å also occurs. PMID:21588262

  20. 40 CFR 721.5262 - 2,7-Naphthalenedisulfonic acid, 5-[[4-chloro-6-[substituted] amino]-1,3,5-triazin-2-yl]amino]-4...

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ...,7-Naphthalenedisulfonic acid, 5- amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3- -, trisodium salt...-Naphthalenedisulfonic acid, 5- amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3- -, trisodium salt (PMN P-00-0803) is...-naphthalenedisulfonic acid, 5- ethyl]amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3- -, sodium salt (1:3) (PMN......

  1. Synthesis, structure and NMR characterization of a new monomeric aluminophosphate [ dl-Co(en) 3] 2[Al(HPO 4) 2(H 1.5PO 4) 2(H 2PO 4) 2](H 3PO 4) 4 containing four different types of monophosphates

    NASA Astrophysics Data System (ADS)

    Chen, Peng; Li, Jiyang; Xu, Jun; Duan, Fangzheng; Deng, Feng; Xu, Ruren

    2009-03-01

    A new zero-dimensional (0D) aluminophosphate monomer [ dl-Co(en) 3] 2[Al(HPO 4) 2(H 1.5PO 4) 2(H 2PO 4) 2](H 3PO 4) 4 (designated AlPO-CJ38) with Al/P ratio of 1/6 has been solvothermally prepared by using racemic cobalt complex dl-Co(en) 3Cl 3 as the template. The Al atom is octahedrally linked to six P atoms via bridging oxygen atoms, forming a unique [Al(HPO 4) 2(H 1.5PO 4) 2(H 2PO 4) 2] 6- monomer. Notably, there exists intramolecular symmetrical O⋯H⋯O bonds, which results in pseudo-4-rings stabilized by the strong H-bonding interactions. The structure is also featured by the existence of four different types of monophosphates that have been confirmed by 31P NMR and 1H NMR spectra. The crystal data are as follows: AlPO-CJ38, [ dl-Co(en) 3] 2[Al(HPO 4) 2(H 1.5PO 4) 2(H 2PO 4) 2](H 3PO 4) 4, M = 1476.33, monoclinic, C2/ c (No. 15), a = 36.028(7) Å, b = 8.9877(18) Å, c = 16.006(3) Å, β = 100.68(3)°, U = 5093.2(18) Å 3,Z = 4, R1 = 0.0509 ( I > 2 σ( I)) and wR2 = 0.1074 (all data). CCDC number 689491.

  2. 3-Pyridylnitrene, 2- and 4-pyrimidinylcarbenes, 3-quinolylnitrenes, and 4-quinazolinylcarbenes. Interconversion, ring expansion to diazacycloheptatetraenes, ring opening to nitrile ylides, and ring contraction to cyanopyrroles and cyanoindoles

    PubMed Central

    Lan, Nguyen Mong; Lukosch, Adelheid; Bednarek, Pawel; Kvaskoff, David

    2013-01-01

    Summary Precursors of 3-pyridylnitrene and 2- and 4-pyrimidinylcarbenes all afford mixtures of 2- and 3-cyanopyrroles on flash vacuum thermolysis, but 3-cyanopyrroles are the first-formed products. 3-Quinolylnitrenes and 4-quinazolinylcarbenes similarly afford 3-cyanoindoles. 2-Pyrimidinylcarbenes rearrange to 3-pyridylnitrenes, but 4-pyrimidinylcarbenes and 4-quinazolinylcarbenes do not necessarily rearrange to the corresponding 3-pyridylnitrenes or 3-quinolylnitrenes. The ring contraction reactions are interpreted in terms of ring opening of either the nitrenes or the diazacycloheptatetraenes to nitrile ylides. PMID:23766786

  3. A novel monoterpene-stilbene adduct with a 4,4-dimethyl-2,3-diphenylchromane skeleton from Artocarpus xanthocarpus.

    PubMed

    Ko, Horng-Huey; Jin, Yu-Jing; Lu, Tzy-Ming; Chen, Ih-Sheng

    2013-07-01

    Artoxanthochromane (1), a DielsAlder-type conjugation product of 4-isopropenylresorcinol and oxyresveratrol, was isolated from the heartwood of Artocarpus xanthocarpus and characterized. The structure of 1 was elucidated as 2-(2,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-7-hydroxy-4,4-dimethylchromane by 1D- and 2D-NMR spectroscopy, and other spectral evidences. A plausible metabolic mechanism was proposed to illustrate the biosynthetic pathway of artoxanthochromane. This compound exhibited mild mushroom tyrosinase inhibitory, and weak free radical-scavenging activities on ABTS(+.) and superoxide anion (O$\\rm{{_{2}^{-{^\\cdot} }}}$) free radicals.

  4. Lysyl oxidase-like 2 deaminates lysine 4 in histone H3.

    PubMed

    Herranz, Nicolás; Dave, Natàlia; Millanes-Romero, Alba; Morey, Lluis; Díaz, Víctor M; Lórenz-Fonfría, Víctor; Gutierrez-Gallego, Ricardo; Jerónimo, Celia; Di Croce, Luciano; García de Herreros, Antonio; Peiró, Sandra

    2012-05-11

    Methylation of lysine 4 (K4) within histone H3 has been linked to active transcription and is removed by LSD1 and the JmjC domain-containing proteins by amino-oxidation or hydroxylation, respectively. Here, we describe the deamination catalyzed by Lysyl oxidase-like 2 protein (LOXL2) as an unconventional chemical mechanism for H3K4 modification. Infrared spectroscopy and mass spectrometry analyses demonstrated that recombinant LOXL2 specifically deaminates trimethylated H3K4. Moreover, LOXL2 activity is linked with the transcriptional control of CDH1 gene by regulating H3K4me3 deamination. These results reveal another H3 modification and provide a different mechanism for H3K4 modification.

  5. Determination of 2-isovaleryl-1,3-indandione with 2, 4-dinitro-phenylhydrazine

    USGS Publications Warehouse

    Menzie, C.M.; Adomaitis, V.A.; Reichel, W.L.

    1962-01-01

    At present, three 2-alkyl-1,3-indandiones (PMP, pival, and diphacinon) are widely used as rodenticides. Because analytical procedures now in use are empirical and do not furnish adequate or positive means for distinguishing among these closely related compounds, studies were undertaken to develop a sensitive and specific method for the determination of PMP. The relation between KCN and the 2,4-dinitrophenylhydrazone of PMP was investigated and shown to be sensitive and specific. A deeply colored solution is produced with an absorption maximum at 540 mu. This solution obeys Beer?s law over a wide range. The molar absorptivity for the developed color was calculated to be 3.0 X 104. This reaction can be used also as a spot test to detect as little as 1 ug. of PMP.

  6. Crystal growth of Ca3SiO4Br2: New photoluminescence bromosilicate host

    NASA Astrophysics Data System (ADS)

    Xia, Zhiguo; Li, Qiang; Li, Guowu; Xiong, Ming; Liao, Libing

    2011-03-01

    Single crystals of new bromosilicate compound Ca3SiO4Br2 were grown out of high-temperature Ca2SiO4/CaBr2 melts by the slow cooling process. Colorless, transparent and flaky crystals of Ca3SiO4Br2 were directly isolated from the final solid coagulation. The as-obtained crystals were investigated by energy dispersive X-ray spectrometer (EDS), scanning electron microscope (SEM) and polarized light microscope (PLM). The structure of the new Ca3SiO4Br2 compound was determined by single-crystal X-ray diffraction, and it crystallized in the triclinic system, space group P-1 with unit cell parameters a=8.0051(18) Å, b=8.720(3) Å, c=11.749(3) Å, α=69.07(0)°, β=89.98(0)°, γ=75.46(0)° and V=737.88(196) Å3, Z=3. Interestingly, a significant amount of Eu2+ enters the Ca3SiO4Br2 phase, and the Eu2+-doped Ca3SiO4Br2 phosphor shows a strong blue emission band centered at 469 nm under 365 nm UV light, which demonstrates that Ca3SiO4Br2:Eu2+ is a promising blue phosphor for use in white light LEDs.

  7. A measurement of the cosmic-ray H-2 and He-3 spectra and H-2/He-4 and He-3/He-4 ratios in 1989

    NASA Technical Reports Server (NTRS)

    Webber, W. R.; Golden, R. L.; Stochaj, S. J.; Ormes, J. F.; Strittmatter, R. E.

    1991-01-01

    The energy spectra of H-2 and H-3 nuclei up to energies of 450 and 800 MeV nucleon, respectively, were measured during a balloon flight of the NASA/NMSU Balloon Borne Magnet Facility on September 5, 1989. These isotopes were cleanly resolved from the more abundant H-1 and He-4 using a measurement of rigidity versus velocity as measured in a high-resolution scintillation counter. After correction for atmospheric secondaries the measured H-2/He-4 and He-3/He-4 ratios are both consistent with the production expected if H-1 and He-4 have the same path length in the galaxy as heavier cosmic-ray nuclei such as C and Fe, to within about 20 percent. Solar modulation effects play an important role in this uncertainty. This result favors a generally similar propagation history, along with similar types of sources for H-1 and He-4 and the heavier cosmic-ray nuclei.

  8. 40 CFR 721.5262 - 2,7-Naphthalenedisulfonic acid, 5-[[4-chloro-6-[substituted] amino]-1,3,5-triazin-2-yl]amino]-4...

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ...,7-Naphthalenedisulfonic acid, 5- amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3- -, trisodium salt... identified generically as 2,7-Naphthalenedisulfonic acid, 5- amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3... 40 Protection of Environment 30 2010-07-01 2010-07-01 false 2,7-Naphthalenedisulfonic acid,...

  9. 40 CFR 721.5262 - 2,7-Naphthalenedisulfonic acid, 5-[[4-chloro-6-[substituted] amino]-1,3,5-triazin-2-yl]amino]-4...

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ...,7-Naphthalenedisulfonic acid, 5- amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3- -, trisodium salt... identified generically as 2,7-Naphthalenedisulfonic acid, 5- amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3... 40 Protection of Environment 32 2012-07-01 2012-07-01 false 2,7-Naphthalenedisulfonic acid,...

  10. 40 CFR 721.5262 - 2,7-Naphthalenedisulfonic acid, 5-[[4-chloro-6-[substituted] amino]-1,3,5-triazin-2-yl]amino]-4...

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ...,7-Naphthalenedisulfonic acid, 5- amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3- -, trisodium salt... identified generically as 2,7-Naphthalenedisulfonic acid, 5- amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3... 40 Protection of Environment 31 2011-07-01 2011-07-01 false 2,7-Naphthalenedisulfonic acid,...

  11. 40 CFR 721.5262 - 2,7-Naphthalenedisulfonic acid, 5-[[4-chloro-6-[substituted] amino]-1,3,5-triazin-2-yl]amino]-4...

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ...,7-Naphthalenedisulfonic acid, 5- amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3- -, trisodium salt... identified generically as 2,7-Naphthalenedisulfonic acid, 5- amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3... 40 Protection of Environment 32 2013-07-01 2013-07-01 false 2,7-Naphthalenedisulfonic acid,...

  12. N-(2,3,4-Trifluoro­phen­yl)morpholine-4-carboxamide

    PubMed Central

    Jie, Li; Shuchen, Pei; Li, Hai; Yong, Wu

    2012-01-01

    In title mol­ecule, C11H11F3N2O2, the central –N—C(=O)—N– unit is essentially planar [maximum deviation = 0.013 (2) Å] and forms a dihedral angle of 57.33 (9)° with the benzene ring. The morpholine ring is in a chair conformation. In the crystal, mol­ecules are linked into chains along [001] by N—H⋯O hydrogen bonds. PMID:22259417

  13. Synthesis and Characterization of La 3NbSe 2O 4F 2

    NASA Astrophysics Data System (ADS)

    Brennan, Theodore D.; Mansuetto, Michael F.; Ibers, James A.

    1993-12-01

    Crystals of the unusual oxyfluoroselenide La 3NbSe 2O 4F 2 were obtained during the exploration of the quaternary La/Nb/Cu/Se system. Oxygen was extracted from the silica tube, while fluorine was present as a minor impurity in the La powder. The compound crystallizes in space group D 162 h- Pnma of the orthorhombic system with four formula units in a cell with dimensions: a = 11.290(4), b = 4.001(1), and c = 18.062(4) Å ( T = 113 K). The structure has been determined by single-crystal X-ray methods. The presence of F in the crystals was confirmed by windowless EDAX measurements. The two F sites were distinguished from the four O sites from a combination of the X-ray refinement and a bond-valence parameter calculation made with the program EUTAX. In the structure the Nb atom is octahedrally coordinated while each of the three independent La atoms is in a tricapped trigonal prism. The Nb atom is bound to one Se atom and five O atoms while the three La sites are coordinated by various combinations of Se, O, and F atoms. The NbO 5Se octahedra corner share and the LaSe xO yF z tricapped trigonal prisms face share in the b direction.

  14. Scale-4 Analysis of Pressurized Water Reactor Critical Configurations: Volume 2-Sequoyah Unit 2 Cycle 3

    SciTech Connect

    Bowman, S.M.

    1995-01-01

    The requirements of ANSI/ANS 8.1 specify that calculational methods for away-from-reactor criticality safety analyses be validated against experimental measurements. If credit for the negative reactivity of the depleted (or spent) fuel isotopics is desired, it is necessary to benchmark computational methods against spent fuel critical configurations. This report summarizes a portion of the ongoing effort to benchmark away-from-reactor criticality analysis methods using critical configurations from commercial pressurized-water reactors. The analysis methodology selected for all the calculations reported herein is based on the codes and data provided in the SCALE-4 code system. The isotopic densities for the spent fuel assemblies in the critical configurations were calculated using the SAS2H analytical sequence of the SCALE-4 system. The sources of data and the procedures for deriving SAS2H input parameters are described in detail. The SNIKR code module was used to extract the necessary isotopic densities from the SAS2H results and provide the data in the format required by the SCALE criticality analysis modules. The CSASN analytical sequence in SCALE-4 was used to perform resonance processing of the cross sections. The KENO V.a module of SCALE-4 was used to calculate the effective multiplication factor (k{sub eff}) of each case. The SCALE-4 27-group burnup library containing ENDF/B-IV (actinides) and ENDF/B-V (fission products) data was used for all the calculations. This volume of the report documents the SCALE system analysis of three reactor critical configurations for the Sequoyah Unit 2 Cycle 3. This unit and cycle were chosen because of the relevance in spent fuel benchmark applications: (1) the unit had a significantly long downtime of 2.7 years during the middle of cycle (MOC) 3, and (2) the core consisted entirely of burned fuel at the MOC restart. The first benchmark critical calculation was the MOC restart at hot, full-power (HFP) critical conditions. The

  15. BF3·Et2O Catalysed 4-Aryl-3-phenyl-benzopyrones, Pro-SERMs, and Their Characterization

    PubMed Central

    Srivastava, Ambika; Singh, Pooja; Kumar, Rajesh

    2015-01-01

    We have synthesized the novel 4-(4-hydroxy-benzyl)-3-phenyl-chromen-2-one which is a precursor of SERMs with a smaller number of steps and good yield. Two methodologies for the synthesis have been worked out. Anhydrous BF3·Et2O catalyzed reaction was found to be selective for product formation while anhydrous AlCl3, FeCl3, and SnCl4 catalyzed ones were nonselective. PMID:26421007

  16. Phase Transitions in the Na 3M2(PO 4) 2F 3 Family ( M=Al 3+, V 3+, Cr 3+, Fe 3+, Ga 3+): Synthesis, Thermal, Structural, and Magnetic Studies

    NASA Astrophysics Data System (ADS)

    Le Meins, J.-M.; Crosnier-Lopez, M.-P.; Hemon-Ribaud, A.; Courbion, G.

    1999-12-01

    The investigated compounds Na3M2(PO4)2F3 (M=Al3+, V3+, Cr3+, Fe3+, Ga3+) have been prepared by hydrothermal synthesis or by solid state synthesis and characterized by thermal analyses (TGA, DTA, DSC), powder and single crystal X-ray works, or neutron diffraction. Several other ways of characterization have also been used such as diffraction by TEM, IR, magnetism, and Mössbauer spectrometry. These compounds present two crystallographic transitions which involve three modifications: α, β, and α. The room temperature (β) phases can be split into two groups: the first (β1), with M=Al3+, Cr3+, Ga3+, crystallizes in the space group P42/mbc (a=12.406(2) Å, c=10.411(2) Å, Z=8 for M=Al3+) whereas the second group (β3) with M=V3+, Fe3+ crystallizes in the space group P42/mnm (a=9.047(2) Å, c=10.705(2) Å, Z=4 for M=V3+). On the other hand all the high temperature (α) phases adopt the same space group I4/mmm (a=6.206(1) Å, c=10.418(4) Å, Z=2 for M=Al3+). Mössbauer spectrometry and powder neutron diffraction (paramagnetic state) allowed us to evidence a low temperature (γ) phase on the Fe compound which is characterized by an orthorhombic symmetry (a=12.756(1) Å, b=12.803(1) Å, c=10.602(2) Å, Z=8, space group Pbam). All these compounds adopt an identical three-dimensional [M2(PO4)2F3]3-∞ network built up by sharing four corners between PO4 tetrahedra and M2O8F3 bioctahedra (one fluorine apex bridges two octahedra). Na+ ions are statistically distributed inside the resulting channels. Susceptibility measurements reveal an antiferromagnetic behavior for each of the paramagnetic compounds (M=V3+, Cr3+, Fe3+).

  17. Synthesis, antifungal activity and docking study of 2-amino-4H-benzochromene-3-carbonitrile derivatives

    NASA Astrophysics Data System (ADS)

    Mirjalili, BiBi Fatemeh; Zamani, Leila; Zomorodian, Kamiar; Khabnadideh, Soghra; Haghighijoo, Zahra; Malakotikhah, Zahra; Ayatollahi Mousavi, Seyyed Amin; Khojasteh, Shaghayegh

    2016-07-01

    Pathogenic fungi are associated with diseases ranging from simple dermatosis to life-threatening infections, particularly in immunocompromised patients. During the past two decades, resistance to established antifungal drugs has increased dramatically and has made it crucial to identify novel antimicrobial compounds. Here, we selected 12 new compounds of 2-amino-4H-benzochromene-3-carbonitrile drivetives (C1-C12) for synthesis by using nano-TiCl4.SiO2 as efficient and green catalyst, then nine of synthetic compounds were evaluated against different species of fungi, positive gram and negative gram of bacteria. Standard and clinical strains of antibiotics sensitive and resistant fungi and bacteria were cultured in appropriate media. Biological activity of the 2-amino-4H-benzochromene-3-carbonitrile derivatives against fungi and bacteries were estimated by the broth micro-dilution method as recommended by clinical and laboratory standard institute (CLSI). In addition minimal fangicidal and bactericial concenteration of the compounds were also determined. Considering our results showed that compound 2-amino-4-(4-methyl benzoate)-4H-benzo[f]chromen-3-carbonitrile (C9) had the most antifungal activity against Aspergillus clavatus, Candida glabarata, Candida dubliniensis, Candida albicans and Candida tropicalis at concentrations ranging from 8 to ≤128 μg/mL. Also compounds 2-amino-4-(3,4-dimethoxyphenyl)-4H-benzo[f]chromen-3-carbonitrile (C4) and 2-amino-4-(4-isopropylphenyl)-4H-benzo[f]chromen-3-carbonitrile (C3) had significant inhibitory activities against Epidermophyton floccosum following 2-amino-4-(4-methylbenzoate)-4H-benzo[f]chromen-3-carbonitrile (C9), respectively. Docking simulation was performed to insert compounds C3, C4 and C9 in to CYP51 active site to determine the probable binding model.

  18. Effects of Ti4+ Ions on Fluorescence Properties of Sr2CeO4:Sm3+ Phosphors.

    PubMed

    Jiao, Haiyan; Wang, Peiyu; Liu, Liwei; Wang, Yuhua

    2016-04-01

    Ti4+-doped Sr2CeO4:Sm3+ phosphors were synthesized with the solid-state reaction method and the effects of doping Ti4+ on the photoluminescence properties were investigated in detail. A broad excitation band ascribed to the O2- -Ce4+ transition was observed in the range of 200 to 400 nm and with doping Ti4+ nto Ce4+ sites, the intensity of charge transfer band of O2- --> Ce4+ (300-370 nm) was significantly broaden and enhanced. As a result, the emission intensity of Sr2Ce1-xTixO4 has improved about 85% by doping 0.01 mol Ti4+. White emission of Sr2-yCe0.99Ti0.01O4:ySm3+ at y < 0.03 is due the co-existence of Ce4+ --> O2- CT emission and 4G5/2-6HJ Sm3+ transitions whereas only the Sm3+ red emission prevails for 0.03 < y ≤ 0.15. The Sr1.99Ce0.99Ti0.01O4:0.01 Sm3+ phosphor exhibited excellent color purity. Its chromaticity coordinate is measured to be (0.326, 0.322), which is close to the pure white (0.33, 0.33). The results showed that Sr1.99Ce0.99Ti0.01O4: 0.01 Sm3+ phosphors could be considered as a potential single-phase white-emitting phosphor for white light-emitting diodes. PMID:27451755

  19. (2,2-Bipyridyl)bis(eta5-1,2,3,4,5-pentamethylcyclopentadienyl)Strontium(II)

    SciTech Connect

    Kazhdan, Daniel; Kazhdan, Daniel; Hu, Yung-Jin; Kokai, Akos; Levi, Zerubba; Rozenel, Sergio

    2008-07-03

    In the title compound, the Sr-N distances are 2.624 (3) and 2.676 (3) Angstroms. The Sr-centroid distances are 2.571 and 2.561 Angstroms. The N-C-C-N torsion angle in the bipyridine ligand is 2.2 (4){sup o}. Interestingly, the bipyridine ligand is tilted. The angle between the plane defined by Sr1, N1 and N2 and the plane defined by the 12 atoms of the bipyridine ligand is 10.7{sup o}.

  20. 40 CFR 721.5281 - 2-Naphthalenesulfonic acid, 3-[[4-[(2,4-dimethyl-6-sulfophenyl)azo]-2-methoxy-5-methylphenyl]azo...

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 40 Protection of Environment 32 2013-07-01 2013-07-01 false 2-Naphthalenesulfonic acid, 3- -2-methoxy-5-methylphenyl]azo]-4-hydroxy-7-(phenylamino)-, sodium salt, compd. With 2,2â²,2â³-nitrilotris (9CI). 721.5281 Section 721.5281 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) TOXIC SUBSTANCES CONTROL ACT SIGNIFICANT...

  1. 40 CFR 721.5281 - 2-Naphthalenesulfonic acid, 3-[[4-[(2,4-dimethyl-6-sulfophenyl)azo]-2-methoxy-5-methylphenyl]azo...

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 40 Protection of Environment 30 2010-07-01 2010-07-01 false 2-Naphthalenesulfonic acid, 3- -2-methoxy-5-methylphenyl]azo]-4-hydroxy-7-(phenylamino)-, sodium salt, compd. With 2,2â²,2â³-nitrilotris (9CI). 721.5281 Section 721.5281 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) TOXIC SUBSTANCES CONTROL ACT SIGNIFICANT...

  2. Synthesis, structures and hydrogen storage properties of two new H-enriched compounds: Mg(BH4)2(NH3BH3)2 and Mg(BH4)2·(NH3)2(NH3BH3).

    PubMed

    Chen, Xiaowei; Yuan, Feng; Gu, Qinfen; Yu, Xuebin

    2013-10-28

    The synthesis, crystal structure and dehydrogenation performances of two new H-enriched compounds, Mg(BH4)2(NH3BH3)2 and Mg(BH4)2·(NH3)2(NH3BH3), are reported. Due to the introduction of ammonia ligands, the Mg(BH4)2·(NH3)2(NH3BH3) exhibits dramatically improved dehydrogenation properties over its parent compound. PMID:24002106

  3. Synthesis and Electrochemical Performance of the Na3V2(PO4)3 Cathode for Sodium-Ion Batteries

    NASA Astrophysics Data System (ADS)

    Van Nghia, Nguyen; Jafian, Samuel; Hung, I.-Ming

    2016-05-01

    Rhombohedral Na3V2(PO4)3 with a Na+ superionic conductor structure was synthesized using a solid-state reaction method. Citric acid was used as a carbon resource for carbon-thermal reduction reaction to reduce the oxidation state of vanadium. The shape of Na3V2(PO4)3 particles is irregular and its average diameter is in the range 30-50 nm. The Na3V2(PO4)3 exhibits a superior cycling ability and rate capability. The discharge capacity retains 74.3% of the discharge capacity of its first cycle with coulombic efficiency of 99.3% after 100 cycles. The discharge capacity of Na3V2(PO4)3 at 10 C is 48.87 mAh g-1, which is 58.4% of the cell cycled at 0.1 C. Furthermore, the structure of Na3V2(PO4)3 is stable for a considerable amount of Na+ ions (2 mol of Na+ ions) insertion and extraction with only 0.42% difference of unit-cell volume between fully charged and discharged states. Na3V2(PO4)3 is a potential cathode material for sodium-ion battery applications.

  4. Practical and Efficient Synthesis of α-Aminophosphonic Acids Containing 1,2,3,4-Tetrahydroquinoline or 1,2,3,4-Tetrahydroisoquinoline Heterocycles.

    PubMed

    Ordóñez, Mario; Arizpe, Alicia; Sayago, Fracisco J; Jiménez, Ana I; Cativiela, Carlos

    2016-01-01

    We report here a practical and efficient synthesis of α-aminophosphonic acid incorporated into 1,2,3,4-tetrahydroquinoline and 1,2,3,4-tetrahydroisoquinoline heterocycles, which could be considered to be conformationally constrained analogues of pipecolic acid. The principal contribution of this synthesis is the introduction of the phosphonate group in the N-acyliminium ion intermediates, obtained from activation of the quinoline and isoquinoline heterocycles or from the appropriate δ-lactam with benzyl chloroformate. Finally, the hydrolysis of phosphonate moiety with simultaneous cleavage of the carbamate afforded the target compounds. PMID:27589713

  5. Etudes infrarouge et NMR d'aryl-2 dihydro-1,2 (4H) thiéno[2,3-c]benzo[e]pyrannones-4

    NASA Astrophysics Data System (ADS)

    Robert, J. F.; Ombetta, J. E.; Xicluna, A.; Panouse, J. J.

    The spectroscopic properties (i.r., NMR) of 2-aryl-1,2-dihydro (4H) thiéno[2,3-c]benzo[e]pyrane-4-ones have been studied. Chemical shifts and coupling constants of dihydrothienylic protons are affected by substitutions on the aryl ring and on homocycle 2', 8 and 9 positions to give a conformational approach of these new compounds. The crystal structure of 2-phenyl dihydrothiénocoumarine agrees the results of the spectroscopic study.

  6. A temperature dependence kinetics study of the reactions of Cl/2-P-3/2/ with O3, CH4, and H2O2

    NASA Technical Reports Server (NTRS)

    Watson, R.; Machado, G.; Fischer, S.; Davis, D. D.

    1976-01-01

    The temperature dependence of two chlorine atom reactions of considerable fundamental importance to stratospheric chemistry was studied using the technique of flash photolysis-resonance fluorescence. The reactions of interest were: (1) Cl + O3 yields ClO + O2 studied at 220-350 K, and (2) Cl + CH4 yields CH3 + HCl studied at 218-401 K. In addition, the reaction Cl + H2O2 yields HCl + HO2 was studied at 300 K. The corresponding rate constants are provided for the three reactions. The new rate data implies the need to revise downward by a factor of 2.4-3 the magnitude of the ozone perturbation due to the presence of ClO/x/ species in the stratosphere, predicted by earlier model calculations.

  7. 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.

  8. RELAP5-3D Developmental Assessment: Comparison of Versions 4.3.4i and 4.2.1i

    SciTech Connect

    Bayless, Paul David

    2015-10-01

    Figures have been generated comparing the parameters used in the developmental assessment of the RELAP5-3D code using versions 4.3.4i and 4.2.1i. The figures, which are the same as those used in Volume III of the RELAP5-3D code manual, compare calculations using the semi-implicit solution scheme with available experiment data. These figures provide a quick, visual indication of how the code predictions changed between these two code versions and can be used to identify cases in which the assessment judgment may need to be changed in Volume III of the code manual. Changes to the assessment judgments made after reviewing all of the assessment cases are also provided.

  9. 5-(Adamantan-1-yl)-3-[(4-benzyl­piperazin-1-yl)meth­yl]-1,3,4-oxadiazole-2(3H)-thione

    PubMed Central

    El-Emam, Ali A.; El-Brollosy, Nasser R.; Attia, Mohamed I.; Said-Abdelbaky, Mohammed; García-Granda, Santiago

    2012-01-01

    The mol­ecule of the title compound, C24H32N4OS, is a functionalized 1,3,4-oxadiazole-2-thione with substituted piperazine and adamantanyl substituents attached at the 3- and 5-positions, respectively, of the oxadiazole spacer with an approximately C-shaped conformation. In the crystal, mol­ecules form dimers via C—H⋯S inter­action. The piperazine ring has a chair conformation; the substituents S, methyl­ene C and adamantane C of the essentially planar oxadiazole ring are approximately in the same plane, with distances of −0.046 (2), −0.085 (5) and 0.003 (4) Å, respectively. The dihedral angle between the planes of the phenyl and oxadiazole rings is 31.3 (3)°. PMID:22798843

  10. 3-(4-Bromo-benzyl-idene)-1,5-dioxaspiro-[5.5]undecane-2,4-dione.

    PubMed

    Zeng, Wu-Lan

    2011-01-01

    The title mol-ecule, C(16)H(15)BrO(4), was prepared by the reaction of (R)-2,4-dioxo-1,5-dioxaspiro-[5.5]undecane and 4-bromo-benzaldehyde with ethanol. The 1,3-dioxane ring exhibits a distorted boat and the fused cyclo-hexane ring exhibits a chair conformation. PMID:21523094

  11. 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.

  12. 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.

  13. 1,4-Di-aza-bicyclo-[2.2.2]octane-1,4-diium bis-(3-chloro-benzoate).

    PubMed

    Yao, Zi-Shuo; Sato, Osamu

    2014-02-01

    In the title salt C6H14N2 (2+)·2C7H4ClO2 (-), two 3-chloro-benzoate (3CBA) anions are bridged by one diprotonated 1,4-di-aza-bicyclo-[2.2.2]octane-1,4-diium (H2DABCO(2+)) dication through N-H⋯O hydrogen bonds. In this way, a trimeric unit is generated, in which the mean planes of the two 3CBA anions are twisted with respect to each other by a dihedral angle of 59.87 (9)°. The trimeric units are linked into a three-dimensional network via weak C-H⋯O inter-actions.

  14. Synthesis and Thermal Behavior of a Fused, Tricyclic 1,2,3,4-Tetrazine Ring System.

    PubMed

    Chavez, David E; Bottaro, Jeffery C; Petrie, Mark; Parrish, Damon A

    2015-10-26

    This study presents the synthesis and characterization of a fused, tricyclic 1,2,3,4-tetrazine ring system. The molecule is synthesized in a three-step process from 5,5'-dinitro-bis,1,2,4-triazole via a di-N-amino compound. Oxidation to form the azo-coupled fused tricyclic 1,2,3,4-tetrazine is achieved using tert-butyl hypochlorite as the oxidant. The di-N-amino compound and the desired fused tricyclic 1,2,3,4-triazine display interesting thermal behavior and are predicted to be high-performance energetic materials.

  15. Measurement of OH, H2SO4, MSA, and HNO3 Aboard the P-3B Aircraft

    NASA Technical Reports Server (NTRS)

    Eisele, F. L.

    2003-01-01

    This paper addresses the measurement of OH, H2SO4, MSA, and HNO3 aboard the P-3B aircraft under the following headings: 1) Performance Report; 2) Highlights of OH, H2SO4, and MSA Measurements Made Aboard the NASA P-3B During TRACE-P; 3) Development and characteristics of an airborne-based instrument used to measure nitric acid during the NASA TRACE-P field experiment.

  16. Potassium nickel(II) gallium phosphate hydrate, K[NiGa(2)(PO(4))(3)(H(2)O)(2)].

    PubMed

    Chippindale, Ann M; Sharma, Arun V; Hibble, Simon J

    2009-01-01

    The title compound, potassium nickel(II) digallium tris-(phosphate) dihydrate, K[NiGa(2)(PO(4))(3)(H(2)O)(2)], was synthesized hydro-thermally. The structure is constructed from distorted trans-NiO(4)(H(2)O)(2) octa-hedra linked through vertices and edges to GaO(5) trigonal bipyramids and PO(4) tetra-hedra, forming a three-dimensional framework of formula [NiGa(2)(PO(4))(3)(H(2)O)(2)](-). The K, Ni and one P atom lie on special positions (Wyckoff position 4e, site symmetry 2). There are two sets of channels within the framework, one running parallel to the [10] direction and the other parallel to [001]. These inter-sect, forming a three-dimensional pore network in which the water mol-ecules coordinated to the Ni atoms and the K(+) ions required to charge balance the framework reside. The K(+) ions lie in a highly distorted environment surrounded by ten O atoms, six of which are closer than 3.1Å. The coordinated water mol-ecules are within hydrogen-bonding distance to O atoms of bridging Ga-O-P groups. PMID:21583729

  17. Improved luminescence of YPO4:Eu3+ phosphors by codoping Ca2+

    NASA Astrophysics Data System (ADS)

    Yang, Yang; Ding, Meng; Song, Guirong; Fan, Wei; Feng, Hao

    2015-10-01

    YPO4:Eu3+/Ca2+ phosphors were synthesized by the solid state reaction. The XRD and FTIR results indicate that the obtaining YPO4:Eu3+/Ca2+ samples have the tetragonal zircon structure. Under the excitation of 307 nm, YPO4:Eu3+/Ca2+ phosphors show characteristic emission bands of Eu3+ originating from the 5D0 → 7Fj (j = 1, 2, 3, and 4) transitions. The codoping Ca2+ concentrations have obvious influence on the luminescence intensities and decay lifetimes. The luminescence intensity reaches the maximum value when the codoping Ca2+ concentration is 5 mol% and decreases with further increasing Ca2+ concentration. The decay lifetimes decrease with increasing Ca2+ concentrations.

  18. THE STRUCTURE, MAGNETISM AND CONDUCTIVITY OF Li3V2(PO4)3: A THEORETICAL AND EXPERIMENTAL STUDY

    NASA Astrophysics Data System (ADS)

    Lin, Zhi-Ping; Zhao, Yu-Jun; Zhao, Yan-Ming

    2013-10-01

    In this paper, we present a combination of first-principles and experimental investigations on the structural, magnetic and electronic properties of monoclinic Li3V2(PO4)3. The change of dielectric constant indicates that the structural phase transition appear around the temperature 120°C. The first-principles calculation and magnetic measurement display that Li3V2(PO4)3 is a compound with weak ferromagnetism, with Curie constant of C = 0.004 and Curie temperature of 140 K. The experimental and theoretical results demonstrated that the Li3V2(PO4)3 is a typical semiconductor.

  19. Antimicrobial activity of quinoxaline 1,4-dioxide with 2- and 3-substituted derivatives.

    PubMed

    Vieira, Mónica; Pinheiro, Cátia; Fernandes, Rúben; Noronha, João Paulo; Prudêncio, Cristina

    2014-04-01

    Quinoxaline is a chemical compound that presents a structure that is similar to quinolone antibiotics. The present work reports the study of the antimicrobial activity of quinoxaline N,N-dioxide and some derivatives against bacterial and yeast strains. The compounds studied were quinoxaline-1,4-dioxide (QNX), 2-methylquinoxaline-1,4-dioxide (2MQNX), 2-methyl-3-benzoylquinoxaline-1,4-dioxide (2M3BenzoylQNX), 2-methyl-3-benzylquinoxaline-1,4-dioxide (2M3BQNX), 2-amino-3-cyanoquinoxaline-1,4-dioxide (2A3CQNX), 3-methyl-2-quinoxalinecarboxamide-1,4-dioxide (3M2QNXC), 2-hydroxyphenazine-N,N-dioxide (2HF) and 3-methyl-N-(2-methylphenyl)quinoxalinecarboxamide-1,4-dioxide (3MN(2MF)QNXC). The prokaryotic strains used were Staphylococcus aureus ATCC 6538, S. aureus ATCC 6538P, S. aureus ATCC 29213, Escherichia coli ATCC 25922, E. coli S3R9, E. coli S3R22, E. coli TEM-1 CTX-M9, E. coli TEM-1, E. coli AmpC Mox-2, E. coli CTX-M2 e E. coli CTX-M9. The Candida albicans ATCC 10231 and Saccharomyces cerevisiae PYCC 4072 were used as eukaryotic strains. For the compounds that presented activity using the disk diffusion method, the minimum inhibitory concentration (MIC) was determined. The alterations of cellular viability were evaluated in a time-course assay. Death curves for bacteria and growth curves for S. cerevisiae PYCC 4072 were also accessed. The results obtained suggest potential new drugs for antimicrobial activity chemotherapy since the MIC's determined present low values and cellular viability tests show the complete elimination of the bacterial strain. Also, the cellular viability tests for the eukaryotic model, S. cerevisiae, indicate low toxicity for the compounds tested.

  20. Microwave sol-gel synthesis and upconversion photoluminescence properties of CaGd2(WO4)4:Er3+/Yb3+ phosphors with incommensurately modulated structure

    NASA Astrophysics Data System (ADS)

    Lim, Chang Sung; Aleksandrovsky, Aleksandr; Molokeev, Maxim; Oreshonkov, Aleksandr; Atuchin, Victor

    2015-08-01

    CaGd2-x(WO4)4:Er3+/Yb3+ phosphors with the doping concentrations of Er3+ and Yb3+ (x=Er3++Yb3+, Er3+=0.05, 0.1, 0.2 and Yb3+=0.2, 0.45) have been successfully synthesized by the microwave sol-gel method. The crystal structure of CaGd2-x(WO4)4:Er3+/Yb3+ tungstates have been refined, and upconversion photoluminescence properties have been investigated. The synthesized particles, being formed after the heat-treatment at 900 °C for 16 h, showed a well crystallized morphology. Under the excitation at 980 nm, CaGd2(WO4)4:Er3+/Yb3+ particles exhibited a strong 525-nm and a weak 550-nm emission bands in the green region and a very weak 655-nm emission band in the red region. The Raman spectrum of undoped CaGd2(WO4)4 revealed about 12 narrow lines. The strongest band observed at 903 cm-1 was assigned to the ν1 symmetric stretching vibration of WO4 tetrahedrons. The spectra of the samples doped with Er and Yb obtained under the 514.5 nm excitation were dominated by Er3+ luminescence preventing the recording of these samples Raman spectra. Concentration quenching of the erbium luminescence at 2H11/24I15/2 transition is weak in the range of erbium doping level xEr=0.05-0.2, while, for transition 4S3/24I15/2, the signs of concentration quenching become pronounced at xEr=0.2.

  1. The structural and spectroscopic characterisation of three actinyl complexes with coordinated and uncoordinated perrhenate: [UO2(ReO4)2(TPPO)3], [[(UO2)(TPPO)3]2(mu2-O2)][ReO4]2 and [NpO2(TPPO)4][ReO4].

    PubMed

    John, Gordon H; May, Iain; Sarsfield, Mark J; Steele, Helen M; Collison, David; Helliwell, Madeleine; McKinney, James D

    2004-03-01

    The first structural characterization of an actinide complex with coordinated perrhenate is reported, [UO2(ReO4)2(TPPO)3] (1). In this [UO2]2+ complex two [ReO4]- anions and three TPPO (triphenylphosphine oxide) P=O donor ligands are coordinated in the equatorial plane in a cisoid arrangement. This bonding arrangement, and apparent strain observed in the equatorially bonded ligands, is attributed to the solid state packing in adjacent molecules in which hydrophobic TPPO ligands form an effective "shell" around a hydrophilic core of two UO2(ReO4)2 moieties. Solid state vibrational spectroscopy (infrared and Raman), 31P CP MAS NMR and elemental analysis are also consistent with the formula of 1. Solution state vibrational spectroscopy and 31P NMR measurements in EtOH indicate the lability of the TPPO and [ReO4]- groups. The photolytic generation of peroxide in EtOH solutions of 1 leads to the formation of trace quantities of [[(UO2)(TPPO)3]2(mu2-O2)][ReO4]2, 2, in which the coordinated [ReO4]- groups of 1 have been displaced by bridging O2(2-), derived from atmospheric O2. Finally, attempts to synthesise a [NpO2]+ analogue of have resulted only in the formation of [NpO2(TPPO)4][ReO4], 3, in which [ReO4]- acts solely as a counter anion. From these results it can be concluded that [ReO4]- will bond to [UO2]2+, but will be readily displaced by a more strongly coordinating ligand (e.g. peroxide) and will not coordinate to an actinyl cation with a lower charge, [NpO2]+, under the same reaction conditions.

  2. (E)-4-(3-(3,5-dimethoxyphenyl)allyl)-2-methoxyphenol inhibits growth of colon tumors in mice

    PubMed Central

    Son, Dong Ju; Choi, Min Gi; Choi, Jeong Soon; Nam, Kyung Tak; Kim, Hae Deun; Rodriguez, Kevin; Gann, Benjamin; Ham, Young Wan; Han, Sang Bae; Hong, Jin Tae

    2015-01-01

    In our previous study, we found that (E)-2,4-bis(p-hydroxyphenyl)-2-butenal showed anti-cancer effect, but it showed lack of stability and drug likeness. We have prepared several (E)-2,4-bis(p-hydroxyphenyl)-2-butenal analogues by Heck reaction. We selected two compounds which showed significant inhibitory effect of colon cancer cell growth. Thus, we evaluated the anti-cancer effects and possible mechanisms of one compound (E)-4-(3-(3,5-dimethoxyphenyl)allyl)-2-methoxyphenol in vitro and in vivo. In this study, we found that (E)-4-(3-(3,5-dimethoxyphenyl)allyl)-2-methoxyphenol induced apoptotic cell death in a dose dependent manner (0-15 μg/ml) through activation of Fas and death receptor (DR) 3 in HCT116 and SW480 colon cancer cell lines. Moreover, the combination treatment with (E)-4-(3-(3,5-dimethoxyphenyl)allyl)-2-methoxyphenol and nuclear factor κB (NF-κB) inhibitor, phenylarsine oxide (0.1 μM) or signal transducer and activator of transcription 3 (STAT3) inhibitor, Stattic (50 μM) increased the expression of Fas and DR3 more significantly. In addition, (E)-4-(3-(3,5-dimethoxyphenyl)allyl)-2-methoxyphenol suppressed the DNA binding activity of both STAT3 and NF-κB. Knock down of STAT3 or NF-κB p50 subunit by STAT3 small interfering RNA (siRNA) or p50 siRNA magnified (E)-4-(3-(3,5-dimethoxyphenyl)allyl)-2-methoxyphenol-induced inhibitory effect on colon cancer cell growth. Besides, the expression of Fas and DR3 was increased in STAT3 siRNA or p50 siRNA transfected cells. Moreover, docking model and pull-down assay showed that (E)-4-(3-(3,5-dimethoxyphenyl)allyl)-2-methoxyphenol directly bound to STAT3 and NF-κB p50 subunit. Furthermore, (E)-4-(3-(3,5-dimethoxyphenyl)allyl)-2-methoxyphenol inhibited colon tumor growth in a dose dependent manner (2.5 mg/kg-5 mg/kg) in mice. Therefore, these findings indicated that (E)-4-(3-(3,5-dimethoxyphenyl)allyl)-2-methoxyphenol may be a promising anti-cancer agent for colon cancer with more advanced research. PMID

  3. Crystal structure of 2-(3,4-di­meth­oxy­phen­yl)-3-hy­droxy-4H-chromen-4-one

    PubMed Central

    Yoo, Jin Sil; Lim, Yoongho; Koh, Dongsoo

    2014-01-01

    In the title compound, C17H14O5, the dimeth­oxy-substituted benzene ring is twisted relative to the 4H-chromenon skeleton (r.m.s. deviation = 0.015 Å) by 5.2 (4)°. The C atoms of the meth­oxy groups lie close to the plane of their attached benzene ring [deviations = 0.036 (3) and 0.290 (3)Å for the meta and para substituents, respectively]. An intra­molecular O—H⋯O hydrogen bond closes an S(5) ring. In the cystal, inversion dimers linked by pairs of O—H⋯O hydrogen bonds generate R 2 2(10) loops and C—H⋯O inter­actions connect the dimers into [010] chains. PMID:25309302

  4. Microstructure and environmental stability of Si3N4 sintered with mixed Y2O3, MgO, and Cr2O3 additives

    SciTech Connect

    Plucknett, K.P.; Butler, N.D.; Lewis, M.H.

    1991-10-01

    The microstructural evolution of an Si3N4 ceramic pressureless sintered with Y2O3, MgO, and Cr2O3 additives has been studied. Two basic processing variables were investigated: sintered Si3N4 (SSN), starting with Si3N4 powder, and sintered reaction bonded Si3N4 (SRBSN), starting with silicon powder. Glass-encapsulated hot isostatic pressing of SSN-type preforms was also examined, resulting in a finer grain structure than the pressureless sintered equivalent. The lower oxygen content of the SRBSN materials had only a minimal effect upon the observed microstructure relative to SSN materials. However, considerable variation in oxidation behavior was apparent, with partial matrix crystallization to Y2Si2O7 in the SSN ceramic and crystallization to a mixed cation phase in SRBSN variants. 25 refs.

  5. catena-Poly[[aqua-{4-[N'-(2,4-dioxo-3-pentyl-idene)-hydrazino]-benzoato}-copper(II)]-μ-acetato].

    PubMed

    Hao, Lujiang; Mu, Chunhua; Wang, Ridong

    2008-01-01

    In the title compound, [Cu(CH(3)CO(2))(C(12)H(11)N(2)O(4))(H(2)O)](n), the Cu(II) cation is tetra-coordinated by three carboxyl-ate O atoms from one 4-[N'-(2,4-dioxo-3-pentyl-idene)-hydrazino]-benzoate ligand and two acetate bridges, and by one water mol-ecule. The acetate bridges link adjacent Cu(II) cations, forming a chain. The crystal structure involves O-H⋯O hydrogen bonds. PMID:21202784

  6. Heterogeneous reactions of NO2 with CaCO3-(NH4)2SO4 mixtures at different relative humidities

    NASA Astrophysics Data System (ADS)

    Tan, Fang; Tong, Shengrui; Jing, Bo; Hou, Siqi; Liu, Qifan; Li, Kun; Zhang, Ying; Ge, Maofa

    2016-07-01

    In this work, the heterogeneous reactions of NO2 with CaCO3-(NH4)2SO4 mixtures with a series of weight percentage (wt %) of (NH4)2SO4 were investigated using diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) at different relative humidity (RH) values. For comparison, the heterogeneous reactions of NO2 with pure CaCO3 particles and pure (NH4)2SO4 particles, as well as the reaction of CaCO3 with (NH4)2SO4 particles, were also studied. The results indicated that NO2 did not show any significant uptake on (NH4)2SO4 particles, and it reacted with CaCO3 particles to form calcium nitrate under both dry and wet conditions. The heterogeneous reactions of NO2 with CaCO3-(NH4)2SO4 mixtures were markedly dependent on RH. Calcium nitrate was formed from the heterogeneous reactions at all the RHs investigated, whereas CaSO4 ṡ 0.5H2O (bassanite), CaSO42H2O (gypsum), and (NH4)2Ca(SO4)2 ṡ H2O (koktaite) were produced depending on RH. Under the dry condition, the heterogeneous uptake of NO2 on the mixtures was similar to that on CaCO3 particles with neglectable effects from (NH4)2SO4; the duration of initial stages and the NO3- mass concentrations had a negative linear relation with the mass fraction of (NH4)2SO4 in the mixtures. Under wet conditions, the chemical interaction of (NH4)2SO4 with Ca(NO3)2 enhances the nitrate formation, especially at medium RHs, while the coagulation of (NH4)2SO4 with CaCO3 exhibits an increasing inhibiting effects with increasing RH at the same time. In addition, the heterogeneous uptake of NO2 on the mixtures of CaCO3 and (NH4)2SO4 was found to favor the formation of bassanite and gypsum due to the decomposition of CaCO3 and the coagulation of Ca2+ and SO42-. A possible reaction mechanism was proposed and the atmospheric implications were discussed.

  7. The Big E (Energy). 4-H Leader's Guide for Units 2 & 3.

    ERIC Educational Resources Information Center

    Caldwell, William; And Others

    This leader's guide is designed for units 2 and 3 of the Nebraska 4-H Energy Project. The goals of the project are to: (1) help young people understand energy problems related to life styles; (2) use energy resources carefully; (3) guide members in choosing their own energy alternatives; and (4) to enjoy together the challenges and creativity of…

  8. Synthesis and structure of spiro[2-(2-methylphenyl)-4H-1,3-benzoxazine-4,2′-adamantane

    SciTech Connect

    Osyanin, V. A. Ivleva, E. A.; Rybakov, V. B.; Klimochkin, Yu. N.

    2015-01-15

    Synthesis and an X-ray diffraction study of spiro[2-(2-methylphenyl)-4H-1,3-benzoxazine-4,2′-adamantane] C{sub 24}H{sub 25}NO are performed: monoclinic crystal system, space group P2{sub 1}/c, a = 13.9424(3) Å, b = 7.56554(17) Å, c = 17.0155(3) Å, β = 99.6457(18)°, Z = 4, V = 1769.45(6) Å{sup 3}. ρ{sub calcd} = 1.244 g/cm{sup 3}, R = 0.0339 [T = 100(2) K]. The oxazine ring of the molecule adopts the boat conformation. The bond lengths and angles are standard for this class of compounds.

  9. Up-conversion emission in KGd(WO 4 ) 2 single crystals triply-doped with Er 3+ /Yb 3+ /Tm 3+ , Tb 3+ /Yb 3+ /Tm 3+ and Pr 3+ /Yb 3+ /Tm 3+ ions

    NASA Astrophysics Data System (ADS)

    Kasprowicz, D.; Brik, M. G.; Majchrowski, A.; Michalski, E.; Głuchowski, P.

    2011-09-01

    Triply-doped single crystals KGd(WO 4) 2:Er 3+/Yb 3+/Tm 3+, KGd(WO 4) 2:Tb 3+/Yb 3+/Tm 3+ and KGd(WO 4) 2:Pr 3+/Yb 3+/Tm 3+ were grown by the Top Seeded Solution Growth (TSSG) method, with an aim of getting efficient up-converted multicolored luminescence, which subsequently can be used for generation of white light. Such an aim determined the choice of the triply doped compounds: excitation of the Yb 3+ ions in the infrared spectral region is followed by red, green and blue emission from other dopants. It was shown that all these systems exhibit multicolor up-conversion fluorescence under 980 nm laser irradiation. Detailed spectroscopic studies of their absorption and luminescence spectra were performed. From the analysis of the dependence of the intensity of fluorescence on the excitation power the conclusion was made about significant role played by the host's conduction band and other possible defects of the KGd(WO 4) 2 crystal lattice in the up-conversion processes.

  10. Synthesis, structure, biochemical, and docking studies of a new dinitrosyl iron complex [Fe2(μ-SC4H3SCH2)2(NO)4

    NASA Astrophysics Data System (ADS)

    Davidovich, P. B.; Fischer, A. I.; Korchagin, D. V.; Panchuk, V. V.; Shchukarev, A. V.; Garabadzhiu, A. V.; Belyaev, A. N.

    2015-07-01

    A new dinitrosyl iron complex of binuclear structure [Fe2(μ-S-2-methylthiophene)2(NO)4] was first synthesized and structurally characterized by XRD and theoretical methods. Using caspase-3 as an example it was shown that [Fe2(μ-S-2-methylthiophene)2(NO)4] and its analog [Fe2(μ-S-2-methylfurane)2(NO)4] can inhibit the action of active site cysteine proteins; the difference in inhibitory activity was explained by molecular docking studies. Biochemical and in silico studies give grounds that the biological activity of dinitrosyl iron complexes is a μ-SR bridging ligand structure function. Thus the rational design strategy of [Fe2(μ-SR)2(NO)4] complexes can be applied to make NO prodrugs with high affinity to therapeutically significant targets involved in cancer and inflammation.

  11. 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.

  12. Monothiol Glutaredoxins Can Bind Linear [Fe3S4]+ and [Fe4S4]2+ Clusters in Addition to [Fe2S2]2+ Clusters: Spectroscopic Characterization and Functional Implications

    PubMed Central

    Zhang, Bo; Bandyopadhyay, Sibali; Shakamuri, Priyanka; Naik, Sunil G.; Huynh, Boi Hanh; Couturier, Jérémy; Rouhier, Nicolas; Johnson, Michael K.

    2013-01-01

    Saccharomyces cerevisiae mitochondrial glutaredoxin 5 (Grx5) is the archetypical member of a ubiquitous class of monothiol glutaredoxins with a strictly conserved CGFS active-site sequence that has been shown to function in biological [Fe2S2]2+ cluster trafficking. In this work, we show that recombinant S. cerevisiae Grx5 purified aerobically after prolonged exposure of the cell-free extract to air or after anaerobic reconstitution in the presence of glutathione, predominantly contains a linear [Fe3S4]+ cluster. The excited state electronic properties and ground state electronic and vibrational properties of the linear [Fe3S4]+ cluster have been characterized using UV-visible absorption/CD/MCD, EPR, Mössbauer and resonance Raman spectroscopies. The results reveal a rhombic S = 5/2 linear [Fe3S4]+ cluster with properties similar to those reported for synthetic linear [Fe3S4]+ clusters and the linear [Fe3S4]+ clusters in purple aconitase. Moreover, the results indicate that the Fe-S cluster content previously reported for many monothiol Grxs has been misinterpreted exclusively in terms of [Fe2S2]2+ clusters, rather than linear [Fe3S4]+ clusters or mixtures of linear [Fe3S4]+ and [Fe2S2]2+ clusters. In the absence of GSH, anaerobic reconstitution of Grx5 yields a dimeric form containing one [Fe4S4]2+ cluster that competent for in vitro activation of apo-aconitase, via intact cluster transfer. The ligation of the linear [Fe3S4]+ and [Fe4S4]2+ clusters in Grx5 has been assessed by spectroscopic, mutational and analytical studies. Potential roles for monothiol Grx5 in scavenging and recycling linear [Fe3S4]+ clusters released during protein unfolding under oxidative stress conditions and in maturation of [Fe4S4]2+ cluster-containing proteins are discussed in light of these results. PMID:24032439

  13. "Reduced" Coumarin Dyes with an O-Phosphorylated 2,2-Dimethyl-4-(hydroxymethyl)-1,2,3,4-tetrahydroquinoline Fragment: Synthesis, Spectra, and STED Microscopy.

    PubMed

    Nizamov, Shamil; Sednev, Maksim V; Bossi, Mariano L; Hebisch, Elke; Frauendorf, Holm; Lehnart, Stephan E; Belov, Vladimir N; Hell, Stefan W

    2016-08-01

    Large Stokes-shift coumarin dyes with an O-phosphorylated 4-(hydroxymethyl)-2,2-dimethyl-1,2,3,4-tetrahydroquinoline fragment emitting in the blue, green, and red regions of the visible spectrum were synthesized. For this purpose, N-substituted and O-protected 1,2-dihydro-7-hydroxy-2,2,4-trimethylquinoline was oxidized with SeO2 to the corresponding α,β-unsaturated aldehyde and then reduced with NaBH4 in a "one-pot" fashion to yield N-substituted and 7-O-protected 4-(hydroxymethyl)-7-hydroxy-2,2-dimethyl-1,2,3,4-tetrahydroquinoline as a common precursor to all the coumarin dyes reported here. The photophysical properties of the new dyes ("reduced coumarins") and 1,2-dihydroquinoline analogues (formal precursors) with a trisubstituted C=C bond were compared. The "reduced coumarins" were found to be more photoresistant and brighter than their 1,2-dihydroquinoline counterparts. Free carboxylate analogues, as well as their antibody conjugates (obtained from N-hydroxysuccinimidyl esters) were also prepared. All studied conjugates with secondary antibodies afforded high specificity and were suitable for fluorescence microscopy. The red-emitting coumarin dye bearing a betaine fragment at the C-3-position showed excellent performance in stimulation emission depletion (STED) microscopy. PMID:27385071

  14. "Reduced" Coumarin Dyes with an O-Phosphorylated 2,2-Dimethyl-4-(hydroxymethyl)-1,2,3,4-tetrahydroquinoline Fragment: Synthesis, Spectra, and STED Microscopy.

    PubMed

    Nizamov, Shamil; Sednev, Maksim V; Bossi, Mariano L; Hebisch, Elke; Frauendorf, Holm; Lehnart, Stephan E; Belov, Vladimir N; Hell, Stefan W

    2016-08-01

    Large Stokes-shift coumarin dyes with an O-phosphorylated 4-(hydroxymethyl)-2,2-dimethyl-1,2,3,4-tetrahydroquinoline fragment emitting in the blue, green, and red regions of the visible spectrum were synthesized. For this purpose, N-substituted and O-protected 1,2-dihydro-7-hydroxy-2,2,4-trimethylquinoline was oxidized with SeO2 to the corresponding α,β-unsaturated aldehyde and then reduced with NaBH4 in a "one-pot" fashion to yield N-substituted and 7-O-protected 4-(hydroxymethyl)-7-hydroxy-2,2-dimethyl-1,2,3,4-tetrahydroquinoline as a common precursor to all the coumarin dyes reported here. The photophysical properties of the new dyes ("reduced coumarins") and 1,2-dihydroquinoline analogues (formal precursors) with a trisubstituted C=C bond were compared. The "reduced coumarins" were found to be more photoresistant and brighter than their 1,2-dihydroquinoline counterparts. Free carboxylate analogues, as well as their antibody conjugates (obtained from N-hydroxysuccinimidyl esters) were also prepared. All studied conjugates with secondary antibodies afforded high specificity and were suitable for fluorescence microscopy. The red-emitting coumarin dye bearing a betaine fragment at the C-3-position showed excellent performance in stimulation emission depletion (STED) microscopy.

  15. Competition Between H2SO4(-)(CH3)3N and H2SO4-H2O Interactions: Theoretical Studies on the Clusters [(CH3)3N]·(H2SO4)·(H2O)(3-7).

    PubMed

    Xu, Zhen-Zhen; Fan, Hong-Jun

    2015-08-27

    The role of the nucleation of sulfuric acid with amines in aerosol formation and its implications for environment is one of the fundamental unsettled questions in atmospheric chemistry. We have investigated the cluster of [(CH3)3N]·(H2SO4)·(H2O)n (n = 3–7) by molecular dynamics to obtain configurational sampling combination with CAM-B3LYP/6-311G(d,p) level to locate the global and many local minima for each cluster size. According to the binding energies at the method of MP2/6-311++G(d,p), the total binding energies decrease with the increasing of the water molecules. For each global minimum, the average binding energies decrease from n = 3 to 4, then increase slowly. The protons of H2SO4 are preferred to transfer to the (CH3)3N to form ion-pair HSO4(–) and (CH3)3NH(+), and the (CH3)3NH(+) ions are coordinated at the first hydrated shell of HSO4(–) when n is between 3 and 5 and coordinated at the second or third hydrated shell when n is larger than 5.

  16. 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.

  17. 40 CFR 180.530 - 2,2-Dimethyl-1,3-benzodioxol-4-ol methylcarbamate; tolerances for residues.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... residues. (a) General. (1) The insecticide 2,2-dimethyl-1,3-benzodioxol-4-yl methylcarbamate may be safely... insecticide 2,2-dimethyl-1,3-benzodioxol-4-yl methylcarbamate may be safely used in spot and/or crack...

  18. 40 CFR 180.530 - 2,2-Dimethyl-1,3-benzodioxol-4-ol methylcarbamate; tolerances for residues.

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... residues. (a) General. (1) The insecticide 2,2-dimethyl-1,3-benzodioxol-4-yl methylcarbamate may be safely... insecticide 2,2-dimethyl-1,3-benzodioxol-4-yl methylcarbamate may be safely used in spot and/or crack...

  19. 40 CFR 180.530 - 2,2-Dimethyl-1,3-benzodioxol-4-ol methylcarbamate; tolerances for residues.

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... residues. (a) General. (1) The insecticide 2,2-dimethyl-1,3-benzodioxol-4-yl methylcarbamate may be safely... insecticide 2,2-dimethyl-1,3-benzodioxol-4-yl methylcarbamate may be safely used in spot and/or crack...

  20. 40 CFR 180.530 - 2,2-Dimethyl-1,3-benzodioxol-4-ol methylcarbamate; tolerances for residues.

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... residues. (a) General. (1) The insecticide 2,2-dimethyl-1,3-benzodioxol-4-yl methylcarbamate may be safely... insecticide 2,2-dimethyl-1,3-benzodioxol-4-yl methylcarbamate may be safely used in spot and/or crack...

  1. Synthesis and biological properties of some 3-[(N-substituted-amino)pyridinium-4-thiomethyl]-7-[2-(2-amino-thiazol- 4-yl)-2-(Z)-(methoxyimino)acetamido]ceph-3-em-4-carboxylates.

    PubMed

    Branch, C L; Adams, R G; Brain, E G; Guest, A W; Harrington, F P; Knott, S J; Pearson, M J; Zomaya, I I

    1993-08-01

    The synthesis and antibacterial activity of a series of beta-lactamase stable, broad spectrum 7-[2-(2-amino-thiazol-4-yl)-2-(Z)-(methoxyimino)acetamido]-cephalo sporins, characterised by a C-3-[N-(substituted-amino)pyridinium-4-thiomethyl] group, is described. Gram-positive and Gram-negative bacteria including extended spectrum beta-lactamase-producing strains were most susceptible to the N-amino- and N-methylamino derivatives (3a) and (3b); with the exception of Pseudomonas aeruginosa, (3b) was more active in vitro and in vivo than cefpirome or ceftazidime. PMID:8407591

  2. Structural definition of the active site and catalytic mechanism of 3,4-dihydroxy-2-butanone 4-phosphate synthase

    SciTech Connect

    Liao, D.-I.; Zheng, Y.-J.; Viitanen, P.V.; Jordan, D.B.

    2010-03-08

    X-ray crystal structures of L-3,4-dihydroxy-2-butanone-4-phosphate synthase from Magnaporthe grisea are reported for the E-SO{sub 4}{sup 2-}, E-{sub 4}{sup 2-}-Mg{sup 2+}, E-SO{sub 4}{sup 2-}-Mn{sup 2+}, E-SO{sub 4}{sup 2-}-Mn{sup 2+}-glycerol, and E-SO{sub 4}{sup 2-}-Zn{sup 2+} complexes with resolutions that extend to 1.55, 0.98, 1.60, 1.16, and 1.00 {angstrom}, respectively. Active-site residues of the homodimer are fully defined. The structures were used to model the substrate ribulose 5-phosphate in the active site with the phosphate group anchored at the sulfate site and the placement of the ribulose group guided by the glycerol site. The model includes two Mg{sup 2+} cations that bind to the oxygen substituents of the C2, C3, C4, and phosphate groups of the substrate, the side chains of Glu37 and His153, and water molecules. The position of the metal cofactors and the substrate's phosphate group are further stabilized by an extensive hydrogen-bond and salt-bridge network. On the basis of their proximity to the substrate's reaction participants, the imidazole of an Asp99-His136 dyad from one subunit, the side chains of the Asp41, Cys66, and Glu174 residues from the other subunit, and Mg{sup 2+}-activated water molecules are proposed to serve specific roles in the catalytic cycle as general acid-base functionalities. The model suggests that during the 1,2-shift step of the reaction, the substrate's C3 and C4 hydroxyl groups are cis to each other. A cis transition state is calculated to have an activation barrier that is 2 kcal/mol greater than that of the trans transition state in the absence of the enzyme.

  3. Reaction mechanism for the thermal decomposition of BCl3/CH4/H2 gas mixtures.

    PubMed

    Reinisch, Guillaume; Vignoles, Gérard L; Leyssale, Jean-Marc

    2011-10-27

    This paper presents an ab initio study of the B/C/Cl/H gas phase mechanism, featuring 10 addition-elimination reactions involving BH(i)Cl(j) (i + j ≤ 3) species and a first description of the chemical interaction between the carbon-containing and boron-containing subsystems through the three reactions BCl(3) + CH(4) ⇌ BCl(2)CH(3) + HCl, BHCl(2) + CH(4) ⇌ BCl(2)CH(3) + H(2), and BCl(2) + CH(4) ⇌ BHCl(2) + CH(3). A reaction mechanism is then proposed and used to perform some illustrative equilibrium and kinetic calculations in the context of chemical vapor deposition (CVD) of boron carbide. Our results show that the new addition-elimination reaction paths play a crucial role by lowering considerably the activation barrier with respect to previous theoretical evaluations; they also confirm that BCl(2)CH(3) is an important species in the mechanism.

  4. Synthesis, Antiviral and Cytotoxic Activities of 2-(2-Phenyl carboxylic acid)-3-Phenylquinazolin -4(3H)-one Derivatives

    PubMed Central

    Selvam, P.; Murugesh, N.; Chandramohan, M.; Pannecouque, C.; DE Clercq, E.

    2010-01-01

    A series of novel 2,3-disubstitutedquinazolin-4(3H)-ones have been synthesized by condensation of 2-substituted benzo[1,3]oxazine-4-ones and anthranilic acid. Synthesized compounds were evaluated for in vitro antiviral activity against HIV, HSV and vaccinia viruses. 5-Bromo-2-(6-bromo-4-oxo-2-phenyl-4H-quinazolin-3-yl)-benzoic acid (MBR2) exhibited distinct antiviral activity against Herpes simplex and vaccinia viruses. PMID:21969760

  5. Synthesis, Antiviral and Cytotoxic Activities of 2-(2-Phenyl carboxylic acid)-3-Phenylquinazolin -4(3H)-one Derivatives.

    PubMed

    Selvam, P; Murugesh, N; Chandramohan, M; Pannecouque, C; DE Clercq, E

    2010-11-01

    A series of novel 2,3-disubstitutedquinazolin-4(3H)-ones have been synthesized by condensation of 2-substituted benzo[1,3]oxazine-4-ones and anthranilic acid. Synthesized compounds were evaluated for in vitro antiviral activity against HIV, HSV and vaccinia viruses. 5-Bromo-2-(6-bromo-4-oxo-2-phenyl-4H-quinazolin-3-yl)-benzoic acid (MBR2) exhibited distinct antiviral activity against Herpes simplex and vaccinia viruses.

  6. Synthesis and photoluminescence properties of Pb2+ doped inorganic borate phosphor NaSr4(BO3)3

    NASA Astrophysics Data System (ADS)

    Chauhan, A. O.; Koparkar, K. A.; Bajaj, N. S.; Omanwar, S. K.

    2016-05-01

    A series of Inorganic borate phosphors NaSr4(BO3)3 doped with Pb2+ was successfully synthesized by modified solid state diffusion method. The crystal structure and the phase purity of sample were characterized by powder X-ray diffraction (XRD). The photoluminescence properties of synthesized materials were investigated using spectrofluorometer at room temperature. The phosphor show strong broad band emission spectra in UVA region maximum at 370 nm under the excitation of 289 nm. The dependence of the emission intensity on the Pb2+ concentration for the NaSr4(BO3)3 were studied in details. The concentration quenching of Pb2+ doped NaSr4(BO3)3 was observed at 0.02 mol. The Stokes shifts of NaSr4(BO3)3: Pb2+ phosphor was calculated to be 7574 cm-1.

  7. Analogues of the muscarinic agent 2'-methylspiro[1-azabicyclo[2.2.2]octane-3,4'-[1,3]dioxolane]: synthesis and pharmacology.

    PubMed

    Nordvall, G; Sundquist, S; Glas, G; Gogoll, A; Nilvebrant, L; Hacksell, U

    1992-05-01

    A number of tetrahydrofuran analogues of 2'-methylspiro[1-azabicyclo[2.2.2]octane-3,4'-[1,3]dioxolane] (1) have been prepared with the aim to obtain information about the relative importance of each of the oxygens in 1 for efficacy and for selectivity. In addition, the dimethyl and desmethyl analogues of 1 were prepared. The new compounds were compared to cis- and trans-1 with regard to their ability to displace (-)-[3H]-3-quinuclidinyl benzilate ((-)-[3H]QNB) from muscarinic receptors in cerebral cortex, heart, parotid gland, and urinary bladder from guinea pigs. Functional studies were made on isolated guinea pig bladder and ileum. The new compounds exhibited both lower affinity and efficacy than cis-1. A conformational study was performed, and the effects of steric and electronic factors on the biological activity of the compounds are discussed.

  8. Synthesis and structural study on (1E,2E,1'E,2'E)-3,3'-bis[(4-bromophenyl)-3,3'-(4-methy-1,2-phenylene diimine)] acetaldehyde dioxime: A combined experimental and theoretical study

    NASA Astrophysics Data System (ADS)

    Topal, T.; Kart, H. H.; Tunay Taşlı, P.; Karapınar, E.

    2015-06-01

    Tetradentate (1E,2E,1'E,2'E)-3,3'-bis[(4-bromophenyl)-3,3'-(4-methy-1,2-phenylene diimine)] acetaldehyde dioxime which possess N4 donor sets derived from the condensation of isonitroso- p-bromoacetophenone and 3,4-diaminotoluene are synthesized and characterized. The characterization of tetradentate Schiff base ligand has been deduced from LC-MS, FTIR, 13C and 1H NMR spectra and elemental analysis. Furthermore, the molecular geometry, infrared and NMR spectra of the title molecule in the ground state have been calculated by using the quantum chemical computational methods such as density functional theory (DFT) and ab initio Hartree-Fock (HF) methods with the 6-31G(d) and 6-311G(d) basis sets. The computed bond lengths and bond angles by using the both methods show the good agreement with each other. Moreover, the vibrational frequencies have been calculated and the scaled values have been compared with the experimental FTIR spectroscopic data. Assignments of the vibrational modes are made on the basis of potential energy distribution (PED) calculated from by using VEDA program. The correlations between the observed and calculated frequencies are in good agreement with each other as well as the correlation of the NMR data.

  9. 2-Sulfanylidene-1,3-dithiolo[4,5-b]naphtho-[2,3-e][1,4]dithiine-5,10-dione.

    PubMed

    Méndez-Rojas, Miguel Angel; Bernès, Sylvain; Pérez-Benítez, Aarón; Romero Zarazúa, María Fernanda; Castellanos-Uribe, Adrián

    2011-11-01

    The title mol-ecule, C(13)H(4)O(2)S(5), is folded by 47.83 (6)° along the S⋯S vector of the [1,4]dithiine six-membered ring, with the naphtho-quinone and [1,3]dithiole-2-thione moieties being nearly planar [largest deviations from least-squares planes = 0.028 (2) and 0.016 (1) Å, respectively]. This boat conformation is close to that observed in the analogous compound [Mendez-Rojas et al. (2001). J. Chem. Crystallogr.31, 17-28] including a 2-oxo group [folding angle: 42.3 (1)° at 213 (2) K]. Both compounds are indeed isomorphous, and the small difference in the folding angle probably results from the involvement of the thioxo group of the title compound in inter-molecular S⋯S contacts [3.5761 (13) Å]. In the crystal structure, mol-ecules are stacked in the [100] direction, with dithiole rings making π-π inter-actions. In a stack, alternating short and long separations are observed between the centroids of dithiole rings, 3.5254 (17) and 4.7010 (18) Å.

  10. Synthesis and tunable luminescence of RbCaGd(PO4)2:Ce3+, Mn2+ phosphors

    NASA Astrophysics Data System (ADS)

    Chen, Xue; Lv, Fengzhu; Li, Penggang; Zhang, Yihe

    2016-04-01

    RbCaGd(PO4)2 doped with Ce3+, Mn2+ was synthesized by the sol-gel method. The crystal structure and crystallographic location of Ce3+ in RbCaGd(PO4)2 were identified by Rietveld refinement. Powder X-ray diffraction (XRD) revealed that the structure of RbCaGd(PO4)2:Ce3+ compounds is hexagonal structure which is similar to that of hexagonal LnPO4 with the lattice constant of a = b = 7.005(57) Å, c = 6.352(05) Å, and V (cell volume) = 269.980 Å3. The photoluminescence behavior and emission mechanism were studied systematically by doping activators in the RbCaGd(PO4)2 host. The Mn2+ incorporated RbCaGd(PO4)2:Ce3+, Mn2+ compounds exhibited blue emission from the parity- and spin-allowed f-d transition of Ce3+ and orange-to-red emission from the forbidden 4T1 → 6A1 transition of Mn2+. The emission chromaticity coordinates of RbCaGd(PO4)2:0.10Ce3+, xMn2+ (x = 0.16, 0.25) are close to the white region due to an energy transfer process and the energy transfer mechanism from Ce3+ to Mn2+ in the RbCaGd(PO4)2 host was dominated by dipole-dipole interactions.

  11. A variable temperature study of the transport properties of aqueous solutions of VOSO4 and NH4VO3 in 2 M H2SO4

    NASA Astrophysics Data System (ADS)

    Suarez, Sophia; Sahin, Meriam; Adam, Yara; Moussignac, Lucy; Cuffari, David; Paterno, Domenec

    2015-02-01

    Variable temperature ionic conductivity, viscosity and 1H NMR spin-lattice relaxation times, linewidths and chemical shifts measurements were determined for various concentrations of aqueous ammonium metavanadate (NH4VO3) and vanadyl sulfate (VOSO4) over the temperature range of 20-100 °C. Concentration ranges of 0.05-2 M and 0.05-0.2 M were investigated for VOSO4 and NH4VO3 respectively in 2 M H2SO4. Results show ion and proton transport processes that are mediated strongly by increasing solution viscosity, especially in the case of VOSO4. Activation energies calculated from ionic conductivity and solution viscosity show greater energy being needed for translational ion dynamics with increasing concentration for both solutions. Additionally, data suggest that with greater metal ion concentration ion association is more prevalent for the vanadyl ion. The differences between the transport capabilities of the two solution are discussed in terms of the 1H NMR, ionic conductivity and viscosity data.

  12. The crystal structure of cesium biuranyl trisulphate, Cs2(UO2)2(SO4)3

    USGS Publications Warehouse

    Ross, M.; Evans, H.T.

    1960-01-01

    The crystal structure of the new compound Cs(UO2)2(SO4)3 has been determined by X-ray diffraction methods. The compound is tetragonal, space group P421m (D2d3), with a = 9??62 ?? 0??02, c = 8??13 ?? 0??01 A ??, and Z = 2; s.g. (calc.) = 4??80 ?? 0??03, s.g. (obs.) = 4??74 ?? 0??05. The compound forms plates parallel to (001) bounded by the form (110). Intensity data were obtained from Buerger precession photographs of the (hk0) and (0kl) reciprocal lattice nets. No corrections for absorption were made. The co-ordinates of the U and Cs atoms were obtained by interpretation of the Patterson projections normal to (001) and (100) and a plausible structure was derived from electron density projections. The final parameters of the structure were determined from subtraction electron density maps, least squares analysis of the structure factors, and spatial considerations. The compound has a layer structure consisting of (UO2)2(SO4)3]n2n- sheets paralle to (001), tied together by cesium ions. The UO22+ group is co-ordinated by five sulphate oxygens which form a nearly plane pentagon approximately normal to the uranyl axis. The Cs2 atom is co-ordinated by twelve oxygen atoms and the Cs1 atom by eight oxygen atoms. X-ray and optical data are also given for the compound Rb2UO2(SO4)2??2H2O. ?? 1960.

  13. Polarized spectral properties and potential application of large-size Nd3+:Ba3Gd2(BO3)4 crystal

    NASA Astrophysics Data System (ADS)

    Gao, S. F.; Lv, S. Z.; Zhu, Z. J.; Wang, Y.; You, Z. Y.; Li, J. F.; Xu, J. L.; Wang, H. Y.; Tu, C. Y.

    2014-06-01

    The Nd3+-doped Ba3Gd2(BO3)4 crystal with high optical quality and large size is reported in this paper. The growing processes and characteristics of Nd3+:Ba3Gd2(BO3)4 crystal are discussed. The absorption and luminescence spectra of Nd3+ in Ba3Gd2(BO3)4 crystal were measured at room temperature. The luminescence decay curve in correspondence with the 4F3/24I11/2 transition centered at 1062 nm was also measured. The JO intensity parameters Ωt (t = 2,4,6) were calculated to be Ω2 = 1.263, Ω4 = 2.496, Ω6 = 3.606. The radiative lifetime τr and fluorescence lifetime τf are 317.771 and 115 μs respectively, and the fluorescence quantum efficiency is 37.1%.

  14. N-(3-Fluoro-4-(4-(2-methoxy or 2,3-dichlorophenyl) piperazine-1-yl)-butyl)-aryl carboxamides as Selective Dopamine D3 Receptor Ligands: Critical Role of the Carboxamide Linker for D3 Receptor Selectivity

    PubMed Central

    Banala, Ashwini K.; Levy, Benjamin A.; Khatri, Sameer S.; Furman, Cheryse A.; Roof, Rebecca A.; Mishra, Yogesh; Griffin, Suzy A.; Sibley, David R.; Luedtke, Robert R.; Newman, Amy Hauck

    2011-01-01

    N-(3-fluoro-4-(4-(2,3-dichloro- or 2-methoxyphenyl)piperazine-1-yl)-butyl)-aryl carboxamides were prepared and evaluated for binding and function at dopamine D3 (D3R) and D2 receptors (D2R). In this series, we discovered some of the most D3R selective compounds reported to date, (e.g. 8d and 8j >1000-fold D3R-selective over D2R.) In addition, chimeric receptor studies further identified the second extracellular (E2) loop as an important contributor to D3R binding selectivity. Further, compounds lacking the carbonyl group in the amide linker were synthesized and while these amine-linked analogues bound with similar affinities to the amides at D2R, this modification dramatically reduced binding affinities at D3R by >100-fold (e.g. D3RKi for 15b = 393 v. for 8j = 2.6 nM) resulting in compounds with significantly reduced D3R selectivity. This study supports a pivotal role for the D3R E2 loop and the carbonyl group in the 4-phenylpiperazine class of compounds and further reveals a point of separation between structure-activity relationships at D3R and D2R. PMID:21495689

  15. Synthesis and cytotoxic evaluation of certain 4-(phenylamino)furo[2,3-b]quinoline and 2-(furan-2-yl)-4-(phenylamino)quinoline derivatives.

    PubMed

    Zhao, Yue-Ling; Chen, Yeh-Long; Tzeng, Cherng-Chyi; Chen, I-Li; Wang, Tai-Chi; Han, Chien-Hwa

    2005-02-01

    Certain 4-(phenylamino)furo[2,3-b]quinoline and 2-(furan-2-yl)-4-(phenylamino)quinoline derivatives were synthesized and evaluated in vitro against the full panel of NCIs 60 cancer cell lines. The preliminary results indicated these tricyclic 4-(phenylamino)furo[2,3-b]quinolines were more cytotoxic than their corresponding 2-(furan-2-yl)-4-(phenylamino)quinoline isomers. For the 4-(phenylamino)furo[2,3-b]quinolines, compounds 2a and 3d are two of the most potent with a mean GI50 value of 0.025 microM in each case. Inactivity of 2b and 2c (positional isomers of 2a) indicated that both electronic environment, and the distance between intercalating pharmacophore and H-bond-donating MeO group are important. For the 2-(furan-2-yl)-4-(phenylamino)quinoline isomers, compound 12 (a mean GI50 of 4.36 microM), which bears a para-COMe substituent, is more active than its meta-substituted counterpart 13 (10.5 microM). However, the electron-donating MeO substituent is preferred at the meta-position, and the cytotoxicity for the meta-substituted derivatives decreased in the order: MeO derivative 14b (3.05 microM) > oxime 16 (6.85 microM) > ketone 13 (10.5 microM) > methyl oxime 18 (20.6 microM). PMID:17191973

  16. 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.

  17. Phenyl Substituted 4-Hydroxypyridazin-3(2H)-ones and 5-Hydroxypyrimidin-4(3H)-ones: Inhibitors of Influenza A Endonuclease

    PubMed Central

    2015-01-01

    Seasonal and pandemic influenza outbreaks remain a major human health problem. Inhibition of the endonuclease activity of influenza RNA-dependent RNA polymerase is attractive for the development of new agents for the treatment of influenza infection. Our earlier studies identified a series of 5- and 6-phenyl substituted 3-hydroxypyridin-2(1H)-ones that were effective inhibitors of influenza endonuclease. These agents identified as bimetal chelating ligands binding to the active site of the enzyme. In the present study, several aza analogues of these phenyl substituted 3-hydroxypyridin-2(1H)-one compounds were synthesized and evaluated for their ability to inhibit the endonuclease activity. In contrast to the 4-aza analogue of 6-(4-fluorophenyl)-3-hydroxypyridin-2(1H)-one, the 5-aza analogue (5-hydroxy-2-(4-fluorophenyl)pyrimidin-4(3H)-one) did exhibit significant activity as an endonuclease inhibitor. The 6-aza analogue of 5-(4-fluorophenyl)-3-hydroxypyridin-2(1H)-one (6-(4-fluorophenyl)-4-hydroxypyridazin-3(2H)-one) also retained modest activity as an inhibitor. Several varied 6-phenyl-4-hydroxypyridazin-3(2H)-ones and 2-phenyl-5-hydroxypyrimidin-4(3H)-ones were synthesized and evaluated as endonuclease inhibitors. The SAR observed for these aza analogues are consistent with those previously observed with various phenyl substituted 3-hydroxypyridin-2(1H)-ones. PMID:25225968

  18. 2-Methyl-3-(2-methyl­phen­yl)-4-oxo-3,4-dihydro­quinazolin-8-yl benzoate

    PubMed Central

    El-Azab, Adel S.; Abdel-Aziz, Alaa A.-M.; Ng, Seik Weng; Tiekink, Edward R. T.

    2012-01-01

    In the title quinazolin-4-one derivative, C23H18N2O3, both the benzoate [dihedral angle = 79.99 (6)°] and the 2-tolyl [89.02 (7)°] groups are close to orthogonal to the central fused ring system. Both aryl groups are orientated towards the quinazolin-4-one-bound methyl group. In the crystal, mol­ecules are connected into a three-dimensional architecture by C—H⋯O, C—H⋯N and C—H⋯π inter­actions. PMID:22412614

  19. 3,4-Homoadamantadiene: generation and regioselective [2+2] cycloaddition of a novel tricyclic bridgehead allene.

    PubMed

    Ogawa, Kohei; Okazaki, Takao; Kinoshita, Tomomi

    2003-02-21

    Dehalogenation of 3-bromo-4-iodo-4-homoadamantene with n-BuLi gave rise to 3,4-homoadamantadiene, a novel tricyclic bridgehead allene, which readily dimerized to head-to-head and head-to-tail [2+2] cycloadducts in a ratio of 96:4. Trapping with 1,3-diphenylisobenzofuran was successful to yield the corresponding Diels-Alder adduct.

  20. 2-(3,4-Dichloro-phen-yl)-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)acetamide.

    PubMed

    Mahan, Aneeka; Butcher, Ray J; Nayak, Prakash S; Narayana, B; Yathirajan, H S

    2013-03-01

    In the title compound, C19H17Cl2N3O2, there are three mol-ecules (A, B and C) in the asymmetric unit and each differs in the conformation adopted. As a result of steric repulsion, the amide group is rotated with respect to both the dichloro-phenyl and 2,3-dihydro-1H-pyrazol-4-yl rings, making dihedral angles of 44.5 (2) and 56.2 (2)°, respectively in A, 51.1 (2) and 54.1 (2)° in B, and 53.8 (2) and 54.6 (2)° in C. The dihedral angles between the dichloro-phenyl and 2,3-dihydro-1H-pyrazol-4-yl rings are 54.8 (2), 76.2 (2) and 77.5 (2)° in mol-ecules A, B and C, respectively, while the 2,3-dihydro-1H-pyrazol-4-yl and phenyl rings make dihedral angles of 45.3 (2), 51.2 (2) and 42.8 (2)°, respectively. In the crystal, two of the mol-ecules are linked through N-H⋯O hydrogen bonding to an adjoining mol-ecule, forming dimers of the R2(2)(10) type, while the third mol-ecule forms such dimers with itself. C-H⋯O inter-actions link the dimers. PMID:23476584

  1. Variation in PTCHD2, CRISP3, NAP1L4, FSCB, and AP3B2 associated with spherical equivalent

    PubMed Central

    Chen, Fei; Duggal, Priya; Klein, Barbara E.K.; Lee, Kristine E.; Truitt, Barbara; Klein, Ronald; Iyengar, Sudha K.

    2016-01-01

    Purpose Ocular refraction is measured in spherical equivalent as the power of the external lens required to focus images on the retina. Myopia (nearsightedness) and hyperopia (farsightedness) are the most common refractive errors, and the leading causes of visual impairment and blindness in the world. The goal of this study is to identify rare and low-frequency variants that influence spherical equivalent. Methods We conducted variant-level and gene-level quantitative trait association analyses for mean spherical equivalent, using data from 1,560 individuals in the Beaver Dam Eye Study. Genotyping was conducted using the Illumina exome array. We analyzed 34,976 single nucleotide variants and 11,571 autosomal genes across the genome, using single-variant tests as well as gene-based tests. Results Spherical equivalent was significantly associated with five genes in gene-based analysis: PTCHD2 at 1p36.22 (p = 3.6 × 10−7), CRISP3 at 6p12.3 (p = 4.3 × 10−6), NAP1L4 at 11p15.5 (p = 3.6 × 10−6), FSCB at 14q21.2 (p = 1.5 × 10−7), and AP3B2 at 15q25.2 (p = 1.6 × 10−7). The variant-based tests identified evidence suggestive of association with two novel variants in linkage disequilibrium (pairwise r2 = 0.80) in the TCTE1 gene region at 6p21.1 (rs2297336, minor allele frequency (MAF) = 14.1%, β = –0.62 p = 3.7 × 10−6; rs324146, MAF = 16.9%, β = –0.55, p = 1.4 × 10−5). In addition to these novel findings, we successfully replicated a previously reported association with rs634990 near GJD2 at 15q14 (MAF = 47%, β = –0.29, p=1.8 × 10−3). We also found evidence of association with spherical equivalent on 2q37.1 in PRSS56 at rs1550094 (MAF = 31%, β = –0.33, p = 1.7 × 10−3), a region previously associated with myopia. Conclusions We identified several novel candidate genes that may play a role in the control of spherical equivalent. However, further studies are needed to replicate these findings. In addition, our results contribute to the

  2. 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...

  3. 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...

  4. 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...

  5. 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...

  6. 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...

  7. YCa3(CrO)3(BO3)4: A Cr(3+) Kagomé Lattice Compound Showing No Magnetic Order down to 2 K.

    PubMed

    Wang, Chun-Hai; Avdeev, Maxim; Kennedy, Brendan J; Küpers, Michael; Ling, Chris D

    2016-08-01

    We report a new gaudefroyite-type compound YCa3(CrO)3(BO3)4, in which Cr(3+) ions (3d(3), S = 3/2) form an undistorted kagomé lattice. Using a flux agent, the synthesis was significantly accelerated with the typical calcining time reduced from more than 2 weeks to 2 d. The structure of YCa3(CrO)3(BO3)4 was determined by combined Rietveld refinements against X-ray and neutron diffraction data. Symmetry distortion refinement starting from a disordered YCa3(MnO)3(BO3)4 model was applied to avoid overparameterization. There are two ordering models, namely, K2-1 and K2-2, with the space groups P63 (No. 173) and P3̅ (No. 147), respectively, that differ in the [BO3] ordering between different channels (in-phase or out-of-phase). Both models give similarly good fits to the diffraction data. YCa3(CrO)3(BO3)4 is an insulator with the major band gap at Eg = 1.65 eV and a second transition at 1.78 eV. Magnetically, YCa3(CrO)3(BO3)4 is dominated by anti-ferromagnetic exchange along edge-sharing CrO6 octahedral chains perpendicular to the kagomé planes, with Θ ≈ -120 K and μeff ≈ 3.92 μB. The compound shows no spin ordering or freezing down to at least 2 K.

  8. RELAP5-3D Developmental Assessment: Comparison of Versions 4.0.3is and 2.4.2is

    SciTech Connect

    Paul D. Bayless

    2012-09-01

    Figures have been generated comparing the parameters used in the developmental assessment of the RELAP5-3D code using versions 4.0.3is and 2.4.2is. The figures, which are the same as those used in Volume III of the RELAP5-3D code manual, compare calculations using the semi-implicit solution scheme with available experiment data. These figures provide a quick, visual indication of how the code predictions changed between these two code versions and can be used to identify cases in which the assessment judgment may need to be changed in Volume III of the code manual. Changes to the assessment judgments made after reviewing all of the assessment cases are also provided.

  9. Biosynthesis of riboflavin. Studies on the mechanism of L-3,4-dihydroxy-2-butanone 4-phosphate synthase.

    PubMed

    Volk, R; Bacher, A

    1991-11-01

    The riboflavin precursor, L-3,4-dihydroxy-2-butanone 4-phosphate, is formed from D-ribulose 5-phosphate by a single 24-kDa enzyme. Studies with various specifically 13C-labeled D-ribulose 5-phosphates as substrate showed that the carbon atoms 1-3 of the enzyme product correspond to carbon atoms 1-3 of the substrate, whereas C-4 of the product stems from C-5 of the substrate. Carbon atom 4 of the substrate is released as formate together with the hydrogen atom attached to it. The skeletal rearrangement which leads to the loss of C-4 and the direct linkage between C-3 and C-5 of the substrate is an intramolecular reaction. The hydrogen atom at C-3 of the enzyme product is introduced from solvent water. A reaction mechanism which is in agreement with all experimental data is proposed. PMID:1939111

  10. 75 FR 11428 - Airworthiness Directives; Airbus Model A300 B2-1C, B2-203, B2K-3C, B4-103, B4-203, B4-2C...

    Federal Register 2010, 2011, 2012, 2013, 2014

    2010-03-11

    ... FR 48024). That NPRM proposed to correct an unsafe condition for the specified products. The MCAI... Procedures (44 FR 11034, February 26, 1979); and 3. Will not have a significant economic impact, positive or... B2-1C, B2-203, B2K- 3C, B4-103, B4-203, B4-2C Airplanes; Model A310 Series Airplanes; and Model...

  11. The crystal structure of 3-chloro-2-(4-methyl­phenyl)-2H-pyrazolo­[3,4-b]quinoline

    PubMed Central

    Sowmya, Haliwana B. V.; Suresha Kumara, Tholappanavara H.; Jasinski, Jerry P.; Millikan, Sean P.; Yathirajan, Hemmige S.; Glidewell, Christopher

    2015-01-01

    In the mol­ecule of 3-chloro-2-(4-methyl­phen­yl)-2H-pyrazolo­[3,4-b]quinoline, C17H12ClN3, (I), the dihedral angle between the planes of the pyrazole ring and the methyl­ated phenyl ring is 54.25 (9)°. The bond distances in the fused tricyclic system provide evidence for 10-π delocalization in the pyrazolo­pyridine portion of the mol­ecule, with diene character in the fused carbocyclic ring. In the crystal, mol­ecules of (I) are linked by two independent C—H⋯N hydrogen bonds, forming sheets containing centrosymmetric R 2 2(16) and R 6 4(28) rings, and these sheets are all linked together by π–π stacking inter­actions with a ring-centroid separation of 3.5891 (9) Å. PMID:25995882

  12. Catalytic performance of Fe3O4-CoO/Al2O3 catalyst in ozonation of 2-(2,4-dichlorophenoxy)propionic acid, nitrobenzene and oxalic acid in water.

    PubMed

    Tong, Shaoping; Shi, Rui; Zhang, Hua; Ma, Chunan

    2010-01-01

    Fe3O4-CoO/Al2O3 catalyst was prepared by incipient wetness impregnation using Fe(NO3)3 x 9H2O and Co(NO3)2 x 6H2O as the precursors, and its catalytic performance was investigated in ozonation of 2-(2,4-dichlorophenoxy)propionic acid (2,4-DP), nitrobenzene and oxalic acid. The experimental results indicated that Fe3O4-CoO/Al2O3 catalyst enabled an interesting improvement of ozonation efficiency during the degradation of each organic pollutant, and the Fe3O4-CoO/Al2O3 catalytic ozonation system followed a radical-type mechanism. The kinetics of ozonation alone and Fe3O4-CoO/Al2O3 catalytic ozonation of three organic pollutants in aqueous solution were discussed under the mere consideration of direct ozone reaction and OH radical reaction to well investigate its performance. In the catalytic ozonation of 2,4-DP, the apparent reaction rate constants (k) were determined to be 1.456 x 10(-2) min(-1) for ozonation alone and 4.740 x 10(-2) min(-1) for O3/Fe3O4-CoO/Al203. And O3/Fe3O4-CoO/Al2O3 had a larger R(ct) (6.614 x 10(-9)) calculated by the relative method than O3 did (1.800 x 10(-9)), showing O3/Fe3O4-CoO/Al2O3 generated more hydroxyl radical. Similar results were also obtained in the catalytic ozonation of nitrobenzene and oxalic acid. The above results demonstrated that the catalytic performance of Fe3O4-CoO/Al2O3 in ozonation of studied organic substance was universal to a certain degree. PMID:21235195

  13. (E)-4-(1,3-Benzodioxol-5-yl)but-3-en-2-one

    PubMed Central

    Sarveswari, S.; Vijayakumar, V.; Mathew, Priya Susan; Mendoza-Meroño, Rafael; García-Granda, Santiago

    2011-01-01

    In the title compound, C11H10O3, the benzodioxole ring adopts a flattened [puckering parameters: q 2 = 0.107 (2) Å, ϕ2 = 160 (1)°] envelope conformation with the methylene C atom as the flap. The crystal packing features chains, parallel to the c axis, composed of dimers connected by weak C—H–O hydrogen bonds and extending in layers in the bc plane. PMID:21522344

  14. Characterisation and properties of the n = 3 and n = 4 members of the Al 2[O 3PC nH 2 nPO 3](H 2O) 2F 2 framework aluminium alkylenediphosphonate series

    NASA Astrophysics Data System (ADS)

    Attfield, Martin P.; Mendieta-Tan, Carlos; Yuan, Zhanhui; Clegg, William

    2008-09-01

    A combination of techniques has been used to fully determine the structure and properties of Al 2[O 3PC 4H 8PO 3](H 2O) 2F 2·2H 2O (monoclinic, P2 1/ m, a = 4.96926(6) Å, b = 12.0013(1) Å, c = 10.7440(2) Å, β = 94.058(1)°, Z = 2, Rp = 0.0732, Rwp = 0.0939), the n = 4 member of the framework aluminium alkylenediphosphonate Al 2[O 3PC nH 2 nPO 3](H 2O) 2F 2 series. The combination of thermogravimetric and thermodiffraction data and the structure determination of the partially dehydrated structure, Al 2[O 3PC 4H 8PO 3](H 2O) 2F 2·0.17(1)H 2O (monoclinic, P2 1/ m, a = 4.9392(3) Å, b = 12.1867(4) Å, c = 10.7830(5) Å, β = 94.767(3)°, Z = 2, Rp = 0.0839, Rwp = 0.1121), indicate that the framework structure is stable to, and remains unchanged, with respect to the loss of the extra-framework water molecules but not the framework water molecules. This behaviour is in stark contrast to the n = 3 member of the Al 2[O 3PC nH 2 nPO 3](H 2O) 2F 2 series, Al 2[O 3PC 3H 6PO 3](H 2O) 2F 2·H 2O, for which the combination of thermogravimetric and thermodiffraction data indicates that the framework structure contracts during the loss of the extra-framework water molecules before collapsing after loss of the framework water molecules. The formation of the n = 4 member of the series indicates that the design of the alkyl chain can be used to successfully control aspects of the pore volume within this family of materials and comparison of the dehydration behaviour of the n = 3 and n = 4 members of the series indicates that related materials containing channels housing the same number of water molecules exhibit different dehydration behaviour depending on the stacking of the constituent inorganic layers within the material.

  15. 3-(Fur-2-yl)-10-(2-phenylethyl)-[1,2,4]triazino[4,3-a]benzimidazol-4(10H)-one, a Novel Adenosine Receptor Antagonist with A2A-Mediated Neuroprotective Effects

    PubMed Central

    2011-01-01

    In this study, compound FTBI (3-(2-furyl)-10-(2-phenylethyl)[1,2,4]triazino[4,3-a]benzimidazol-4(10H)-one) was selected from a small library of triazinobenzimidazole derivatives as a potent A2A adenosine receptor (AR) antagonist and tested for its neuroprotective effects against two different kinds of dopaminergic neurotoxins, 1-methyl-4-phenylpyridinium (MPP+) and methamphetamine (METH), in rat PC12 and in human neuroblastoma SH-SY5Y cell lines. FTBI, in a concentration range corresponding to its affinity for A2A AR subtype, significantly increased the number of viable PC12 cells after their exposure to METH and, to a similar extent, to MPP+, as demonstrated in both trypan blue exclusion assay and in cytological staining. These neuroprotective effects were also observed with a classical A2A AR antagonist, ZM241385, and appeared to be completely counteracted by the AR agonist, NECA, supporting A2A ARs are directly involved in FTBI-mediated effects. Similarly, in human SH-SY5Y cells, FTBI was able to prevent cell toxicity induced by MPP+ and METH, showing that this A2A AR antagonist has a neuroprotective effect independently by the specific cell model. Altogether these results demonstrate that the A2A AR blockade mediates cell protection against neurotoxicity induced by dopaminergic neurotoxins in dopamine containing cells, supporting the potential use of A2A AR antagonists in dopaminergic degenerative diseases including Parkinson’s disease. PMID:22860174

  16. Synthesis and characterization of a new metal organic framework structure with a 2D porous system: (H 2NEt 2) 2[Zn 3(BDC) 4]ṡ3DEF

    NASA Astrophysics Data System (ADS)

    Biemmi, Enrica; Bein, Thomas; Stock, Norbert

    2006-03-01

    A new open-framework zinc terephthalate (H 2NEt 2) 2[Zn 3(BDC) 4]ṡ3DEF (BDC = 1,4-benzendicarboxylate, DEF=N,N-diethylformamide) was obtained under slightly acidic condition by reacting 1,4-benzendicarboxylic acid (H 2BDC) with ZnO in a DEF solution. The structure was obtained by single crystal X-ray diffraction and consists of trimetallic zinc building units, that are interconnected by eight BDC units each (crystal data: monoclinic, C2/c, a=3337.24(5), b=983.17(2), c=1819.67(2) pm, β=92.455(1, V=5965.0(2)×10 pm, Z=4, R=0.0395, wR=0.0843 for 4533 reflections I>2σ(I)). Six BDC ions together with the trimetallic zinc units form a two-dimensional (3,6)-net while the other two BDC unit pillar these layers. Thus a three-dimensional anionic framework with a 2D pore system is formed. The pore space is occupied by solvent molecules (DEF) and diethylammonium ions, produced by in situ hydrolysis of DEF. These are interconnected as well as connected to the framework by hydrogen-bonds. The TG investigation in combination with powder X-ray diffraction and vibrational-spectroscopy show a two-step loss of the pore filling molecules as well as one H 2BDC molecule leading to crystalline phases which are stable up to 250 and 400 °C, respectively. In addition, 13C MAS-NMR data of the title compound is presented.

  17. Phelligridins C-F: cytotoxic pyrano[4,3-c][2]benzopyran-1,6-dione and furo[3,2-c]pyran-4-one derivatives from the fungus Phellinus igniarius.

    PubMed

    Mo, Shunyan; Wang, Sujuan; Zhou, Guangxiong; Yang, Yongchun; Li, Yan; Chen, Xiaoguang; Shi, Jiangong

    2004-05-01

    Three unique pyrano[4,3-c][2]benzopyran-1,6-dione derivatives and a new furo[3,2-c]pyran-4-one, named phelligridins C-F (2-5), together with hispolon (8), (E)-4-(3,4-dihydroxyphenyl)but-3-en-2-one (9), 4-hydroxybenzaldehyde, protocatechualdehyde, syringic acid, protocatechuic acid, caffeic acid, isoergosterone, and octadecyl ferulate were isolated and identified from the ethanolic extract of Phellinus igniarius. Their structures were determined by spectroscopic methods including IR, MS, and 1D and 2D NMR experiments. The structures of the new compounds were characterized as 3-(4-hydroxystyryl)-8,9-dihydroxypyrano[4,3-c]isochromene-4-one (2), 3-(3,4-hydroxystyryl)-8,9-dihydroxypyrano[4,3-c]isochromene-4-one (3), 8,9-dihydroxy-3-[5',6'-dihydroxy-5' '-methyl-3' '-oxo-spiro[fural-2' '(3' 'H),1'-indene]-2'-yl]-1H,6H-pyrano[4,3-c][2]benzopyran-1,6-dione (4), and (3Z)-3-(3,4-dihydroxybenzylidene)-6-(3,4-dihydroxystyryl)-2,3-dihydro-2-methoxy-2-(2-oxo-propyl)furo[3,2-c]pyran-4-one (5), respectively. Some compounds including 2 and 3 showed in vitro selective cytotoxicity against a human lung cancer cell line (A549) and a liver cancer cell line (Bel7402). Possible biogenetic sequences to the formation of 1-9 are postulated. PMID:15165144

  18. Phelligridins C-F: cytotoxic pyrano[4,3-c][2]benzopyran-1,6-dione and furo[3,2-c]pyran-4-one derivatives from the fungus Phellinus igniarius.

    PubMed

    Mo, Shunyan; Wang, Sujuan; Zhou, Guangxiong; Yang, Yongchun; Li, Yan; Chen, Xiaoguang; Shi, Jiangong

    2004-05-01

    Three unique pyrano[4,3-c][2]benzopyran-1,6-dione derivatives and a new furo[3,2-c]pyran-4-one, named phelligridins C-F (2-5), together with hispolon (8), (E)-4-(3,4-dihydroxyphenyl)but-3-en-2-one (9), 4-hydroxybenzaldehyde, protocatechualdehyde, syringic acid, protocatechuic acid, caffeic acid, isoergosterone, and octadecyl ferulate were isolated and identified from the ethanolic extract of Phellinus igniarius. Their structures were determined by spectroscopic methods including IR, MS, and 1D and 2D NMR experiments. The structures of the new compounds were characterized as 3-(4-hydroxystyryl)-8,9-dihydroxypyrano[4,3-c]isochromene-4-one (2), 3-(3,4-hydroxystyryl)-8,9-dihydroxypyrano[4,3-c]isochromene-4-one (3), 8,9-dihydroxy-3-[5',6'-dihydroxy-5' '-methyl-3' '-oxo-spiro[fural-2' '(3' 'H),1'-indene]-2'-yl]-1H,6H-pyrano[4,3-c][2]benzopyran-1,6-dione (4), and (3Z)-3-(3,4-dihydroxybenzylidene)-6-(3,4-dihydroxystyryl)-2,3-dihydro-2-methoxy-2-(2-oxo-propyl)furo[3,2-c]pyran-4-one (5), respectively. Some compounds including 2 and 3 showed in vitro selective cytotoxicity against a human lung cancer cell line (A549) and a liver cancer cell line (Bel7402). Possible biogenetic sequences to the formation of 1-9 are postulated.

  19. Synthesis of some new 1,2,4-triazole derivatives starting from 3-(4-chlorophenyl)-5-(4-methoxybenzyl)-4H-1,2,4-triazol with anti-lipase and anti-urease activities.

    PubMed

    Bekircan, Olcay; Menteşe, Emre; Ulker, Serdar; Kucuk, Cagatay

    2014-06-01

    In the present study, starting compound 4 was prepared by deamination of compound 2 in the presence of hypophosphorous acid and sodium nitrite. Treatment of compound 4 with ethyl bromoacetate produced ethyl[3-(4-chlorophenyl)-5-(4-methoxybenzyl)-4H-1,2,4-triazol-4-yl]acetate (5), which was converted to the hydrazide derivative (6) by treatment with hydrazine hydrate. The reaction of compound 6 with aromatic aldehydes resulted in the formation of arylidene hydrazides (7). Treatment of 6 with CS2 in the presence of potassium hydroxide (KOH), followed by cyclization with hydrazine hydrate, afforded 4-amino-5-{[3-(4-chlorophenyl)-5-(4-methoxybenzyl)-4H-1,2,4-triazol-4-yl]methyl}-2,4-dihydro-3H-1,2,4-triazole-3-thione (9). The condensation of 9 with appropriate aldehydes gave Schiff bases (10), which were converted into Mannich bases (11) in the presence of formaldehyde. All the synthesized compounds were screened for their anti-lipase and anti-urease activities. Compounds 7b, 7d, 11b, 11c, and 11d showed moderate-to-good lipase inhibitory effects compared to orlistat. Compounds 7b and 7d exhibited better anti-lipase activity. Furthermore, among the compounds tested, 11a and 11d were found to show high inhibitory effect against urease with IC50 values of 12.39 ± 0.35 and 16.12 ± 1.06 µg/mL, respectively. Compound 11c showed moderate inhibitory activity. The Mannich base containing compound 11 may be a source of good leads for the synthesis of lipase and urease dual inhibitors.

  20. Spectra and energy levels of Er3+(4f11) in NaBi(WO4)2

    NASA Astrophysics Data System (ADS)

    Gruber, John B.; Sardar, Dhiraj K.; Russell, Charles C.; Yow, Raylon M.; Zandi, Bahram; Kokanyan, Edvard P.

    2003-12-01

    Absorption and fluorescence spectra of Er3+(4f11) in crystals of NaBi(WO4)2 (NBW) are reported at temperatures between 15 K and room temperature. The absorption spectra include the details of the crystal-field splitting of 11 multiplet manifolds, 2S+1LJ of Er3+(4f11), spanning the wavelength range between 350 nm and 1550 nm. The crystal-field splitting of the ground-state 4I15/2, is obtained from an analysis of the fluorescence spectrum, 4S3/24I15/2. Spectra are characterized by inhomogeneous broadening due to the disordered crystal structure in which different valency cations, Na+ and Bi3+, statistically fill the S4 symmetry sites. The Er3+ ions likely replace the Bi3+ ions in these sites. A quasi-center model has been chosen to interpret the crystal-field splitting of each manifold, using D2d rather than S4 symmetry as the site for the rare-earth ion in the lattice. To test the feasibility of the model, the splitting of the energy levels of Nd3+ in NBW was carried out first and compared with experimental levels reported in literature. A least-squares fitting analysis between 26 calculated-to-observed energy (Stark) levels gave a root-mean-square (rms) deviation of 8 cm-1 for the 4IJ and 4F3/2 multiplet manifolds of Nd3+ in NBW. Using the phenomenological lattice-sum parameters, Anm, obtained from the analysis of the Nd3+ energy levels, we predicted an initial set of crystal-field parameters, Bnm, for Er3+. With only a modest fitting of the multiplet centroids, these Bnm predict the observed splitting in the Er3+ spectra remarkably well. In a fitting of the energy levels in which both the Bnm and centroids are allowed to vary, we obtained a rms deviation of 6 cm-1 for 57 calculated-to-observed Stark levels. The results suggest that the quasi-center model has merit when used to calculate the crystal-field splitting of the energy levels of the trivalent rare-earth ions in crystal hosts having a disordered structure.

  1. Synthesis and Pharmacological Evaluation of α4β2 Nicotinic Ligands with a 3-Fluoropyrrolidine Nucleus.

    PubMed

    Tamborini, Lucia; Pinto, Andrea; Ettari, Roberta; Gotti, Cecilia; Fasoli, Francesca; Conti, Paola; De Micheli, Carlo

    2015-06-01

    Nicotinic acetylcholine receptors (nAChRs) play an important role in many central nervous system disorders such as Alzheimer's and Parkinson's diseases, schizophrenia, and mood disorders. The α(4)β(2) subtype has emerged as an important target for the early diagnosis and amelioration of Alzheimer's disease symptoms. Herein we report a new class of α(4)β(2) receptor ligands characterized by a basic pyrrolidine nucleus, the basicity of which was properly decreased through the insertion of a fluorine atom at the 3-position, and a pyridine ring carrying at the 3-position substituents known to positively affect affinity and selectivity toward the α(4)β(2) subtype. Derivatives 3-(((2S,4R)-4-fluoropyrrolidin-2-yl)methoxy)-5-(phenylethynyl)pyridine (11) and 3-((4-fluorophenyl)ethynyl)-5-(((2S,4R)-4-fluoropyrrolidin-2-yl)methoxy)pyridine (12) were found to be the most promising ligands identified in this study, showing good affinity and selectivity for the α(4)β(2) subtype and physicochemical properties predictive of a relevant central nervous system penetration. PMID:25882435

  2. Synthesis of 1,4-, 2,4-, and 3,4-dimethylphenanthrenes: A novel deoxygenation of arene 1,4-endoxides with trimethylsilyl iodide

    SciTech Connect

    Jung, Keeyong; Koreeda, Masato )

    1989-11-24

    A mild, efficient synthesis of the carcinogen 1,4-dimethylphenanthrene (2) and its bay-region methyl-bearing regioisomers 2,4-dimethyl- and 3,4-dimethylphenanthrenes (3 and 4) is described. The synthesis involves a generally applicable strategy that features a furan/dimethyl-1-naphthyne cycloaddition reaction followed by a convenient direct deoxygenation of the resulting enooxide with excess trimethylsilyl iodide generated in situ. The Friedel-Crafts cyclization of p-xylene with {gamma}-butyrolactone/AlCl{sub 3} or {gamma}-(2,5-dimethylphenyl)butyric acid via its trifluoromethanesulfonic anhydride derivative results in the formation of a mixture of 5,8-, 6,8-, and 5,7-dimethyl-1-tetralones (17, 20, and 21, respectively) through migration of aromatic methyl groups. The precursor to 6,8-dimethyl-1-naphthyne (10) was prepared from tetralone 20, isolable only as a 5:1 inseparable mixture with 17 from the direct Friedel-Crafts cyclization of p-xylene with {gamma}-butyrolactone, by {alpha}-dibromination with CuBr{sub 2}, dehydrobromination, and tosylation. The precursors to 5,8-dimethyl-1-naphthyne (9) and 7,8-dimethyl-1-naphthyne (11) were synthesized from the corresponding 1-naphthols 15 and 31, respectively. The synthesis of these naphthols involved cycloaddition between the corresponding dimethylated benzyne and furan followed by acid-catalyzed isomerization.

  3. 1,2,3-thiadiazole thioacetanilides. Part 2: Synthesis and biological evaluation of a new series of 2-{[4-(3,4-dichlorophenyl)-1,2,3-thiadiazol-5-yl]sulfanyl}acetanilides as HIV-1 inhibitors.

    PubMed

    Zhan, Peng; Liu, Xin-Yong; Li, Zhen-Yu; Fang, Zeng-Jun; Pannecouque, Christophe; De Clercq, Erik

    2010-07-01

    As part of our studies to discover new HIV-1 reverse transcriptase inhibitors, a series of 3,4-dichlorophenyl substituted 1,2,3-thiadiazole thioacetanilide (TTA=[(1,2,3-thiadiazole-5-yl)sulfanyl]acetanilide) derivatives were synthesized, and in vitro anti-HIV activity was evaluated. The results revealed that nearly half of the compounds show moderate-to-good inhibitory potency against HIV-1. In particular, compound 7f is highly potent, with an EC(50) value of 0.95+/-0.33 microM. The preliminary structure-activity relationship among the newly synthesized congeners is discussed. PMID:20658659

  4. Growth of BPO 4 single crystals from Li 2O-MoO 3 flux

    NASA Astrophysics Data System (ADS)

    Zhang, Shufeng; Zhang, Erpan; Fu, Peizhen; Wu, Yicheng

    2009-04-01

    A new flux system, Li 2O-MoO 3, has been applied to growing BPO 4 single crystals. Transparent BPO 4 single crystals with sizes up to 31×18×16 mm 3 have been successfully grown from the new flux by the top-seeded solution growth method. The viscosity of solution using this new flux decreased significantly compared with that of previously utilized Li 4P 2O 7-Li 2O flux. The solubility was measured and favorable concentration for BPO 4 crystal growth was in the range of 55-64%. The powder SHG effect of as-grown BPO 4 crystal was observed and its intensity was about twice as large as that of KDP. The laser damage threshold of BPO 4 crystal at λ=1.064 nm and τ=8.0 ns is about 10.3 GW/cm 2.

  5. Calculation of the total electron excitation cross section in the Born approximation using Slater wave functions for the Li (2s yields 2p), Li (2s yields 3p), Na (3s yields 4p), Mg (3p yields 4s), Ca (4s yields 4p) and K (4s yields 4p) excitations. M.S. Thesis

    NASA Technical Reports Server (NTRS)

    Simsic, P. L.

    1974-01-01

    Excitation of neutral atoms by inelastic scattering of incident electrons in gaseous nebulae were investigated using Slater Wave functions to describe the initial and final states of the atom. Total cross sections using the Born Approximation are calculated for: Li(2s yields 2p), Na(3s yields 4p), k(4s yields 4p). The intensity of emitted radiation from gaseous nebulae is also calculated, and Maxwell distribution is employed to average the kinetic energy of electrons.

  6. Charge, orbital and spin ordering phenomena in the mixed valence manganite (NaMn3+(3))(Mn3+(2)Mn4+(2))O12.

    PubMed

    Prodi, A; Gilioli, E; Gauzzi, A; Licci, F; Marezio, M; Bolzoni, F; Huang, Q; Santoro, A; Lynn, J W

    2004-01-01

    Mixed-valence manganites with the ABO3 perovskite structure display a variety of magnetic and structural transitions, dramatic changes of electrical conductivity and magnetoresistance effects. The physical properties vary with the relative concentration of Mn3+ and Mn4+ in the octahedral corner-sharing network, and the proportion of these two cations is usually changed by doping the trivalent large A cation (for example, La3+) with divalent cations. As the dopant and the original cation have, in general, different sizes, and as they are distributed randomly in the structure, such systems are characterized by local distortions that make it difficult to obtain direct information about their crystallographic and physical properties. On the other hand, the double oxides of formula AA'3Mn4O12 contain a perovskite-like network of oxygen octahedra centred on the Mn cations, coupled with an ordered arrangement of the A and A' cations, whose valences control the proportion of Mn3+ and Mn4+ in the structure. The compound investigated in this work, (NaMn3+(3))(Mn3+(2)Mn4+(2))O12, contains an equal number of Mn3+ and Mn4+ in the octahedral sites. We show that the absence of disorder enables the unambiguous determination of symmetry, the direct observation of full, or nearly full, charge ordering of Mn3+ and Mn4+ in distinct crystallographic sites, and a nearly perfect orbital ordering of the Mn3+ octahedra.

  7. 27 CFR 555.214 - Storage within types 1, 2, 3, and 4 magazines.

    Code of Federal Regulations, 2011 CFR

    2011-04-01

    ..., 3, and 4 magazines. 555.214 Section 555.214 Alcohol, Tobacco Products, and Firearms BUREAU OF... Storage § 555.214 Storage within types 1, 2, 3, and 4 magazines. (a) Explosive materials within a magazine... materials are not to be unpacked or repacked inside a magazine or within 50 feet of a magazine, and must...

  8. 27 CFR 555.214 - Storage within types 1, 2, 3, and 4 magazines.

    Code of Federal Regulations, 2013 CFR

    2013-04-01

    ..., 3, and 4 magazines. 555.214 Section 555.214 Alcohol, Tobacco Products, and Firearms BUREAU OF... Storage § 555.214 Storage within types 1, 2, 3, and 4 magazines. (a) Explosive materials within a magazine... materials are not to be unpacked or repacked inside a magazine or within 50 feet of a magazine, and must...

  9. 27 CFR 555.214 - Storage within types 1, 2, 3, and 4 magazines.

    Code of Federal Regulations, 2012 CFR

    2012-04-01

    ..., 3, and 4 magazines. 555.214 Section 555.214 Alcohol, Tobacco Products, and Firearms BUREAU OF... Storage § 555.214 Storage within types 1, 2, 3, and 4 magazines. (a) Explosive materials within a magazine... materials are not to be unpacked or repacked inside a magazine or within 50 feet of a magazine, and must...

  10. 27 CFR 555.214 - Storage within types 1, 2, 3, and 4 magazines.

    Code of Federal Regulations, 2014 CFR

    2014-04-01

    ..., 3, and 4 magazines. 555.214 Section 555.214 Alcohol, Tobacco Products, and Firearms BUREAU OF... Storage § 555.214 Storage within types 1, 2, 3, and 4 magazines. (a) Explosive materials within a magazine... materials are not to be unpacked or repacked inside a magazine or within 50 feet of a magazine, and must...

  11. Synthesis and diversification of 1,2,3-triazole-fused 1,4-benzodiazepine scaffolds.

    PubMed

    Donald, James R; Martin, Stephen F

    2011-03-01

    A substituted heterocyclic scaffold comprising a 1,4-benzodiazepine fused with a 1,2,3-triazole ring has been synthesized and diversified via a variety of refunctionalizations. The strategy features the rapid assembly of the scaffold by combining 3-4 reactants in an efficient multicomponent assembly process, followed by an intramolecular Huisgen cycloaddition.

  12. 27 CFR 555.214 - Storage within types 1, 2, 3, and 4 magazines.

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ..., 3, and 4 magazines. 555.214 Section 555.214 Alcohol, Tobacco Products, and Firearms BUREAU OF... Storage § 555.214 Storage within types 1, 2, 3, and 4 magazines. (a) Explosive materials within a magazine... materials are not to be unpacked or repacked inside a magazine or within 50 feet of a magazine, and must...

  13. Biotransformation of 2,2',5,5'-tetrachlorobiphenyl (PCB 52) and 3,3',4,4'-tetrachlorobiphenyl (PCB 77) by liver microsomes from four species of sea turtles.

    PubMed

    Richardson, Kristine L; Schlenk, Daniel

    2011-05-16

    The rates of oxidative metabolism of two tetrachlorobiphenyl congeners were determined in hepatic microsomes from four species of sea turtles, green (Chelonia mydas), olive ridley (Lepidochelys olivacea), loggerhead (Caretta caretta), and hawksbill (Eretmochelys imbricata). Hydroxylation of 3,3',4,4'-tetrachlorobiphenyl (PCB 77), an ortho-meta unsubstituted rodent cytochrome P450 (P450) 1A substrate PCB, was not observed in sea turtle microsomes. Sea turtle microsomes hydroxylated 2,2',5,5'-tetrachlorobiphenyl (PCB 52), a meta-para unsubstituted rodent P450 family 2 substrate PCB, at rates ranging from less than 0.5 to 53 pmol/min/mg protein. The P450 inhibitor ketoconazole inhibited hydroxylation of PCB 52, supporting the role of P450 catalysis. Sea turtle PCB 52 hydroxlyation rates strongly correlated with immunodetected P450 family 2-like and less so with P450 family 3-like hepatic proteins. Testosterone 6β-, 16α-, 16β-hydroxylase activities were also significantly correlated with the expression of these enzymes, indicating that P450 family 2 or P450 family 3 proteins are responsible for PCB hydroxylation in sea turtles. This study indicated species-specific PCB biotransformation in sea turtles and preferential elimination of meta-para unsubstituted PCB congeners over ortho-meta unsubstituted PCB congeners consistent with PCB accumulation patterns observed in tissues of sea turtles.

  14. 40 CFR 35.935-4 - Step 2+3 projects.

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 40 Protection of Environment 1 2013-07-01 2013-07-01 false Step 2+3 projects. 35.935-4 Section 35.935-4 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY GRANTS AND OTHER FEDERAL ASSISTANCE STATE AND LOCAL ASSISTANCE Grants for Construction of Treatment Works-Clean Water Act § 35.935-4 Step...

  15. Overview of Piers O2 and O3, Dry Dock No. 4 ...

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

    Overview of Piers O-2 and O-3, Dry Dock No. 4 Caisson between piers - U.S. Naval Base, Pearl Harbor, Dry Dock No. 4, East & West Quay Walls, East & west sides of Dry Dock No. 4, Pearl City, Honolulu County, HI

  16. Fragrance material review on 1-(2,4-dimethyl-3-cyclohexenyl)-2,2-dimethylpropan-1-one.

    PubMed

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

    2013-12-01

    A toxicologic and dermatologic review of 1-(2,4-dimethyl-3-cyclohexenyl)-2,2-dimethylpropan-1-one when used as a fragrance ingredient is presented. 1-(2,4-Dimethyl-3-cyclohexenyl)-2,2-dimethylpropan-1-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-(2,4-dimethyl-3-cyclohexenyl)-2,2-dimethylpropan-1-one were evaluated then summarized and includes physical properties, acute toxicity, skin irritation, sensitization, 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. (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.

  17. 4-Acetyl-3,3-diethyl-5-hydr­oxy-2-morpholino-2,3-dihydro-1-benzofuran

    PubMed Central

    Vega, Andrés; Ramírez-Rodríguez, Oney; Martínez-Cifuentes, Maximiliano; Ibañez, Andrés; Araya-Maturana, Ramiro

    2008-01-01

    In the title compound, C18H25NO4, the benzofuran ring is almost planar and the morpholino ring displays a chair conformation. The packing of compound has a one-dimensional structure constructed through inter­molecular O—H⋯O hydrogen bonds. The conformation is stabilized by intra­molecular C—H⋯N and C—H⋯O inter­actions. PMID:21581304

  18. Laser-spectroscopy measurement of the fine-structure splitting 2 3P1-2 3P2 of 4He

    NASA Astrophysics Data System (ADS)

    Feng, G.-P.; Zheng, X.; Sun, Y. R.; Hu, S.-M.

    2015-03-01

    Laser spectroscopy has been performed on a beam of neutral 4He atoms. By using transverse laser cooling and focusing, we are able to prepare a bright beam of atoms in the metastable state 2 3S1 deflected from the original effusive atomic beam. The initial state preparation is completed with optical pumping on the 2 3P1←2 3S1 transition at the wavelength of 1083 nm, followed by laser spectroscopy on the 2 3P1 ,22 3S1 transitions. The 2 3P1-2 3P2 fine-structure splitting is determined to be 2 291 177.69 ±0.36 kHz . The quantum interference effect is included in data extraction. This is the most precise laser spectroscopy measurement of the interval. Our result is in agreement with both the latest QED-based calculation and the most precise measurement conducted with microwave spectroscopy.

  19. Synthesis and structural characterization of 3,5-dinitro-1,2,4-triazolates.

    PubMed

    Haiges, R; Bélanger-Chabot, G; Kaplan, S M; Christe, K O

    2015-02-21

    Salts of 3,5-dinitro-1H-1,2,4-triazole, a building block for energetic materials, have been prepared and fully characterized. Most of the studied salts exhibit high thermal stability and very low shock and friction sensitivities. 3,5-Dinitro-1,2,4-triazolates with the nitrogen-rich ammonium, guanidinium, aminoguanidinium, and aminotetrazolium cations are energetic and have potential for energetic material applications. Salts containing alkali, alkali earth metal, and silver cations exhibit coloured emissions upon combustion while salts with large organic cations such as PPh4(+) and (Ph3P)2N(+) are highly insensitive and can be easily crystallized.

  20. Design and synthesis of N-(5-chloro-2,4-dihydroxybenzoyl)-(R)-1,2,3,4-tetrahydroisoquinoline-3-carboxamides as novel Hsp90 inhibitors.

    PubMed

    Liang, Chuanpeng; Hao, Huilin; Wu, Xingkang; Li, Zhenyu; Zhu, Jing; Lu, Chunhua; Shen, Yuemao

    2016-10-01

    Heat shock protein 90 (Hsp90) is an attractive chemotherapeutic target for antitumor drug development. Herein, we reported the design and synthesis of two series of novel N-(5-chloro-2,4-dihydroxybenzoyl)-1,2,3,4-tetrahydroisoquinoline-3- carboxamides as Hsp90 inhibitors using (S)-Tic (1,2,3,4-tetrahydroisoquinoline-3- carboxylic acid) (A1-13) and (R)-Tic (B1-13) as scaffold, respectively. Cellular thermal shift assay (CETSA) screening showed that compounds B1-13 with (R)-Tic scaffold exhibited potent ability to stabilize Hsp90α. Compound B7 showed not only the most potent ability to induce thermal stabilization of Hsp90α but also the strongest cytotoxicity. The IC50 values of B7 were 0.98 μM and 1.74 μM against the proliferation of human breast cancer MDA-MB-231 and human cervical cancer HeLa cell lines, respectively. Moreover, CETSA melt and ITDRFCETSA (isothermal dose-response fingerprint) curves confirmed that B7 bound to Hsp90α in 293T cells. Western blotting results indicated that B7 induced the degradation of Hsp90 clients CDK4, Her2, Cdc-2 and C-raf. In addition, docking and Molecular dynamics (MD) refinement of the B7-Hsp90 complex showed that the binding model of B7 to Hsp90 was similar with that of 8-benzyladenines. The overall properties warrant compound B7 a promising lead for the development of Hsp90 inhibitor antitumor drugs. PMID:27266997

  1. 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.

  2. Crystal structures of the co-crystalline adduct 5-(4-bromo-phen-yl)-1,3,4-thia-diazol-2-amine-4-nitro-benzoic acid (1/1) and the salt 2-amino-5-(4-bromo-phen-yl)-1,3,4-thia-diazol-3-ium 2-carb-oxy-4,6-di-nitro-phenolate.

    PubMed

    Smith, Graham; Lynch, Daniel E

    2014-11-01

    The structures of the 1:1 co-crystalline adduct C8H6BrN3S·C7H5NO4, (I), and the salt C8H7BrN3S(+)·C7H3N2O7 (-), (II), obtained from the inter-action of 5-(4-bromo-phen-yl)-1,3,4-thia-diazol-2-amine with 4-nitro-benzoic acid and 3,5-di-nitro-salicylic acid, respectively, have been determined. The primary inter-species association in both (I) and (II) is through duplex R (2) 2(8) (N-H⋯O/O-H⋯O) or (N-H⋯O/N-H⋯O) hydrogen bonds, respectively, giving heterodimers. In (II), these are close to planar [the dihedral angles between the thia-diazole ring and the two phenyl rings are 2.1 (3) (intra) and 9.8 (2)° (inter)], while in (I) these angles are 22.11 (15) and 26.08 (18)°, respectively. In the crystal of (I), the heterodimers are extended into a chain along b through an amine N-H⋯Nthia-diazole hydrogen bond but in (II), a centrosymmetric cyclic hetero-tetra-mer structure is generated through N-H⋯O hydrogen bonds to phenol and nitro O-atom acceptors and features, together with the primary R (2) 2(8) inter-action, conjoined R (4) 6(12), R (2) 1(6) and S(6) ring motifs. Also present in (I) are π-π inter-actions between thia-diazole rings [minimum ring-centroid separation = 3.4624 (16) Å], as well as short Br⋯Onitro inter-actions in both (I) and (II) [3.296 (3) and 3.104 (3) Å, respectively]. PMID:25484726

  3. Structure and bonding in Yb4MgGe4: Yb2+/Yb3+ mixed-valency and charge separation.

    PubMed

    Tobash, Paul H; Bobev, Svilen

    2006-03-22

    Reported are the synthesis and the structural characterization of a new derivative of the RE5Tt4 family (RE = Rare-earth; Tt = Tetrel, = Si, Ge, i.e., group 14 element), Yb5-xMgxGe4 (x approximately 1). Crystal data for Yb4.04(1)Mg0.96(1)Ge4 at 23 degrees C: orthorhombic, space group Pnma (No. 62), Z = 4; a = 7.155(2) A, b = 14.769(5) A, c = 7.688(2) A; V = 812.5(4) A3. This phase is an example of a substitution of lanthanide metal (Yb) with a nonmagnetic element (Mg) within this structure type. Its structure can alternatively be described as an intergrowth of the hypothetical Yb2MgGe2, which features flat infinite [MgGe2]4- layers and the hypothetical YbGe with [Ge2]6- dimers. The flat [MgGe2]4- layers propagate in two dimensions (a and c), and they are offset by a distance of 1/4.a with respect to one another and are interspaced with layers of [Ge2]6- dimers and Yb cations filling the space between them. According to the structural and physical property data, Yb4MgGe4 is a heterogeneous mixed-valent compound, i.e. a system where one of the two symmetry-inequivalent Yb sites has atoms in closed-shell Yb2+ configuration, whereas the Yb3+ cations occupy a different crystallographic site.

  4. 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.

  5. Synthesis, experimental and theoretical study of the spectroscopic properties in (2E)-3-{3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

    NASA Astrophysics Data System (ADS)

    Espinoza-Hicks, J. C.; Rodríguez-Valdez, L. M.; Nevárez-Moorillón, G. V.; Camacho-Dávila, A.

    2012-08-01

    We reported the synthesis of (2E)-3-{3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one. The molecular structure and spectroscopic properties of this compound were calculated using the density functional theory (DFT) method with the B3LYP hybrid functional in combination with Pople type 6-311++G(d,p) basis set. The geometry analysis shows that the calculated bond angles and bond distances have a satisfactory relation compared with experimental values. The NMR studies were realized using the GIAO Method, a satisfactory linear correlation was observed for 1H with r = 0.993 and 13C with r = 0.988, finding the highest value for 1H NMR spectrum. The analysis of IR spectra shows a good correlation with the theoretical spectrum. The results show that the DFT-B3LYP/6-311++G(d,p) can describe with a good correlation the spectroscopic properties of the chalcone analyzed.

  6. Redetermination of ruizite, Ca2Mn3+ 2[Si4O11(OH)2](OH)2·2H2O

    PubMed Central

    Fendrich, Kim V.; Downs, Robert T.; Origlieri, Marcus J.

    2016-01-01

    The crystal structure of ruizite, ideally Ca2Mn3+ 2[Si4O11(OH)2](OH)2·2H2O [dicalcium dimanganese(III) tetra­silicate tetra­hydroxide dihydrate] was first determined in space group A2 with an isotropic displacement parameter model (R = 5.6%) [Hawthorne (1984 ▸). Tschermaks Mineral. Petrogr. Mitt. 33, 135–146]. A subsequent refinement in space group C2/m with anisotropic displacement parameters for non-H atoms converged with R = 8.4% [Moore et al. (1985 ▸). Am. Mineral. 70, 171–181]. The current study reports a redetermination of the ruizite structure by means of single-crystal X-ray diffraction data of a natural sample from the Wessels mine, Kalahari Manganese Field, Northern Cape Province, South Africa. Our data (R 1 = 3.0%) confirm that the space group of ruizite is that of the first study rather than C2/m. This work improves upon the structure reported by Hawthorne (1984 ▸) in that all non-H atoms were refined with anisotropic displacement parameters and all hydrogen atoms were located. The crystal structure consists of [010] chains of edge-sharing MnO6 octa­hedra flanked by finite [Si4O11(OH)2] chains. The Ca2+ cations are situated in the cavities of this arrangement and exhibit a coordination number of seven. PMID:27555940

  7. Five new anthocyanins, ternatins A3, B4, B3, B2, and D2, from Clitoria ternatea flowers.

    PubMed

    Terahara, N; Oda, M; Matsui, T; Osajima, Y; Saito, N; Toki, K; Honda, T

    1996-02-01

    Five new ternatins 1-5 have been isolated from Clitoria ternatea flowers, and the structures have been determined by chemical and spectroscopic methods as delphinidin 3-malonylG having 3'-GCG-5'-GCG, 3'-GCG-5'-GC, 3'-GCGCG-5'-GC, 3'-GCGC-5'-GCG, and 3'-GCGC-5'-GC side chains, respectively, in which G is D-glucose and C is p-coumaric acid. Pigment 1 had symmetric 3',5'-side chains. Compounds 3 and 4 are structural isomers. These ternatins were shown to form an intramolecular stacking between the aglycon ring and the 3',5'-side chains in solution. PMID:8991946

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

    PubMed

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

    2004-05-01

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

  9. Search for sup 3 H, sub 3 He, and sub 4 He in D sub 2 -loaded titanium

    SciTech Connect

    Clarke, W.B.; Clarke, R.M. )

    1992-03-01

    In this paper a search is described for {sup 3}He, {sup 4}He, and tritium produced when D{sub 2} is absorbed by titanium sponge, or released when titanium deuteride is heated. The D{sub 2} is prepared from pre-nuclear-era D{sub 2}O, which has a tritium/deuterium (T/D) ratio of 1.8 {times} 10{sup {minus}15}. Two reservoirs of titanium sponge in a vacuum system attached to the inlet line of a mass spectrometer are heated to allow rapid transfer of D{sub 2} from one sponge to the other. Significant amounts of {sup 3}He and {sup 4}He are released only after the deuterium content is increased to reach TiD{sub 1.5} in one sponge. Then {sup 3}He and {sup 4}He are decreased as the D{sub 2} is transferred back and forth. When the titanium is loaded to a composition of TiD{sub 2.0}, {sup 3}He and {sup 4}He increase during the next two transfers, then decrease. When the D{sub 2} is replaced by H{sub 2}, then D{sub 2}-H{sub 2} (1:1), {sup 3}He and {sup 4}He decrease steadily, indicating that the transfer process causes partial release of {sup 3}He and {sup 4}He trapped in the titanium.

  10. Emissions of N2O from tropical forest soils - Response to fertilization with NH4(+), NO3(-), and PO4(3-)

    NASA Technical Reports Server (NTRS)

    Keller, M.; Kaplan, W. A.; Wofsy, S. C.; Da Costa, Jose Maria

    1988-01-01

    Undisturbed oxisols in a central Amazon tropical forest were fertilized with ammonium, nitrate, or phosphate. Enhanced emissions of N2O were observed for all treatments within one day of fertilization, with the response NO3(-) much greater than NH4(+) much greater than PO4(3-). Approximately, 0.5 percent of applied NO3(-) was converted to N2O within two weeks after application, with less than 0.1 percent of the NH4(+) converted to N2O. These experiments reveal a potentially large source of N2O from microbial reduction of NO3(-) in the clay soils of Amazonia.

  11. Synthesis, molecular structure, and catalytic potential of the tetrairon complex [Fe4(N3O2-L)4(mu-O)2]4+ (L = 1-carboxymethyl-4,7-dimethyl-1,4,7-triazacyclononane).

    PubMed

    Romakh, Vladimir B; Therrien, Bruno; Süss-Fink, Georg; Shul'pin, Georgiy B

    2007-04-16

    The reaction of iron sulfate with 1-carboxymethyl-4,7-dimethyl-1,4,7-triazacyclononane (L) and hydrogen peroxide in aqueous ethanol gives a brown dinuclear complex considered to be [Fe2(N3O-L)2(mu-O)(mu-OOCCH3)] + (1), which converts upon standing in acetonitrile solution into the green tetranuclear complex [Fe4(N3O2-L)4(mu-O)2]4+ (2). A single-crystal X-ray structure analysis of [2][PF6]4.5MeCN reveals 2 to contain four iron(III) centers, each of which is coordinated to three nitrogen atoms of a triazacyclononane ligand and is bridged by one oxo and two carboxylato bridges, a structural feature known from the active center of methane monooxygenase. Accordingly, complex 2 was found to catalyze the oxidative functionalization of methane with hydrogen peroxide in aqueous solution to give methanol, methyl hydroperoxide, and formic acid; the total turnover numbers attain 24 catalytic cycles within 4 h. To gain more insight into the catalytic process, the catalytic potential of 2 was also studied for the oxidation of higher alkanes, cycloalkanes, and isopropanol in acetonitrile, as well as in aqueous solution. The bond selectivities of the oxidation of linear and branched alkanes suggest a ferroxy radical pathway.

  12. Synthesis and Characterization of 1,4-Dihydro-3,1-Benzoxazines and 1,2,3,4-Tetrahydroquinazolines: An Unknown Structure Determination Experiment

    ERIC Educational Resources Information Center

    Bendorf, Holly D.; Vebrosky, Emily N.; Eck, Brian J.

    2016-01-01

    In this experiment for an upper-division course in organic structure determination, each student prepares an unknown compound and characterizes the product using multiple spectroscopic techniques. The unknowns, 2-aryl-substituted 1,4-dihydro-3,1-benzoxazines and 1,2,3,4-tetrahydroquinazolines, are prepared in a single step by the condensation of…

  13. Solvothermal synthesis and structure of a novel 3D zincophosphite |Co(en) 3|[Zn 4(HPO 3) 5(H 2PO 3)] containing helical chains

    NASA Astrophysics Data System (ADS)

    Qiao, Jian; Zhang, Lirong; Liu, Li; Yu, Yang; Bi, Minghui; Huo, Qisheng; Liu, Yunling

    2008-11-01

    A new three-dimensional (3D) zincophosphite |Co(en) 3| [Zn 4(HPO 3) 5(H 2PO 3)] ( 1) has been solvothermally synthesized by using a racemic mixture of a chiral cobaltammine complex Co(en) 3Cl 3 as the structure-directing agent. Single-crystal X-ray diffraction analysis reveals that compound 1 crystallizes in the monoclinic space group P2 1/ c (no. 14) with a=18.6180 (4) Å, b=8.7601(18) Å, c=17.4840(4) Å, β=93.42(3)°, V=2846.4(10) Å 3, Z=4 with R1=0.0530. Its structure is built up from strict alternation of ZnO 4 tetrahedra and HPO 3 pseudo-tetrahedra, giving rise to a 3D inorganic framework with 4-, 6-, 8-, 10- and 12 MRs, and the metal complex molecules, both the Δ and Λ enantiomers, sit in 10-MRs channels. In addition, it is worth noting that left- and right-handed helical chains exist in the framework, which is induced by chiral metal complex Co(en) 3Cl 3 template molecules. Further characterization of compound 1 has been performed, including X-ray powder diffraction, ICP, CHN, IR and TG analyses.

  14. 2-(4-Methyl­phen­yl)-2-oxoethyl 3-bromo­benzoate

    PubMed Central

    Khan, Imtiaz; Ibrar, Aliya; Korzański, Artur; Kubicki, Maciej

    2012-01-01

    The mol­ecule of the title compound, C16H13BrO3, is built of two approximately planar fragments, viz. 3-bromo­benzoate [maximum deviation = 0.055 (2) Å and 2-oxo-2-p-tolyl­ethyl [maximum deviation = 0.042 (2) Å], inclined by 46.51 (7)°. In the crystal, weak C—H⋯O hydrogen bonds and Br⋯Br contacts [3.6491 (7) Å] connect the mol­ecules into infinite layers parallel to (-221). PMID:23476275

  15. Bis(diethylenetriamine-kappa3N)nickel(II) 5-amino-1,3,4-thiadiazole-2-sulfonamidate chloride monohydrate.

    PubMed

    Liu-Gonzalez, M; Sanz-Ruiz, F; Chufán, E E; Pedregosa, J C; Borras-Tortonda, J

    2001-10-01

    In the X-ray crystal structure of the title complex, [Ni(C(4)H(13)N(3))(2)](C(2)H(3)N(4)O(2)S(2))Cl.H(2)O, the coordination polyhedron is composed of non-centrosymmetric [Ni(diethylenetriamine)(2)](2+) cations in which the triamine ligands coordinate to the metal centre as tridentate ligands in a facial position. The Ni(II) ions are linked to six N atoms in an octahedral arrangement, slightly compressed in one extreme. The sulfonamide behaves as a counter-ion instead of as a ligand. Important information about the deprotonated sulfonamide group conformation has been obtained.

  16. Raman spectroscopy of the multi-anion mineral schlossmacherite (H 3O,Ca)Al 3(AsO 4,PO 4,SO 4) 2(OH) 6

    NASA Astrophysics Data System (ADS)

    Frost, Ray L.; Palmer, Sara J.; Xi, Yunfei

    2012-02-01

    The mineral schlossmacherite (H 3O,Ca)Al 3(AsO 4,PO 4,SO 4) 2(OH) 6, a multi-cation-multi-anion mineral of the beudantite mineral subgroup has been characterised by Raman spectroscopy. The mineral and related minerals functions as a heavy metal collector and is often amorphous or poorly crystalline, such that XRD identification is difficult. The Raman spectra are dominated by an intense band at 864 cm -1, assigned to the symmetric stretching mode of the AsO 43- anion. Raman bands at 809 and 819 cm -1 are assigned to the antisymmetric stretching mode of AsO 43-. The sulphate anion is characterised by bands at 1000 cm -1 ( ν1), and at 1031, 1082 and 1139 cm -1 ( ν3). Two sets of bands in the OH stretching region are observed: firstly between 2800 and 3000 cm -1 with bands observed at 2850, 2868, 2918 cm -1 and secondly between 3300 and 3600 with bands observed at 3363, 3382, 3410, 3449 and 3537 cm -1. These bands enabled the calculation of hydrogen bond distances and show a wide range of H-bond distances.

  17. Acute hepatotoxicity of the polycyclic musk 7-acetyl-1,1,3,4,4,6-hexamethyl-1,2,3,4-tetrahydronaphtaline (AHTN).

    PubMed

    Steinberg, P; Fischer, T; Arand, M; Park, E; Elmadfa, I; Rimkus, G; Brunn, H; Dienes, H P

    1999-12-20

    Synthetic musks are present in fine fragrances, cosmetics, soaps and laundry detergents. One of the most important synthetic musks is 7-acetyl-1,1,3,4,4,6-hexamethyl-1,2,3,4-tetrahydro-naphthaline+ ++ (AHTN; annual production: about 1500 metric tons). An increasing number of studies show that AHTN accumulates in surface water and fish and can be detected in human adipose tissue, as well in human milk. In the present report it is shown that a single high dose of AHTN leads to acute hepatic damage in rats, characterized by single cell necrosis, inflammation, swelling of liver parenchymal cells, and the presence of cytoplasmic condensations in the hepatocytes, while at the ultrastructural level disorganization of the rough endoplasmic reticulum and mitochondria as well as focal cytolysis is evident. Furthermore, evidence is presented that AHTN is not genotoxic, does not induce peroxisome proliferation, and does not lead to the induction of drug-metabolizing enzymes as phenobarbital and 3-methylcholanthrene do.

  18. Crystal and electronic structure changes during the charge-discharge process of Na4Co3(PO4)2P2O7

    NASA Astrophysics Data System (ADS)

    Moriwake, Hiroki; Kuwabara, Akihide; Fisher, Craig A. J.; Nose, Masafumi; Nakayama, Hideki; Nakanishi, Shinji; Iba, Hideki; Ikuhara, Yuichi

    2016-09-01

    Sodium-ion batteries offer a potential solution to the problem of limited lithium resources, and the newly developed positive electrode material Na4Co3(PO4)2P2O7 is attracting significant attention due to its high rate, high capacity, and high voltage compared to other sodium-ion battery materials. However, details of its electronic structure and its charge/discharge behavior are still uncertain. Here we report detailed first-principles calculations of the desodiation behavior of Na4Co3(PO4)2P2O7 using the GGA + U formalism of density functional theory. Assuming a stepwise desodiation process, removal of Na down to NaCo3(PO4)2P2O7 is found to be accompanied by oxidation of Co2+ to Co3+. Further removal of Na to give Co3(PO4)2P2O7 requires oxidation of oxygen 2p orbitals in the P2O7 polyhedra instead of Co3+ being oxidized to Co4+. The holes thus formed are expected to be strongly self-trapped, rendering them immobile at room temperature. At the same time, a large volume shrinkage is observed during this last desodiation step, constricting the Na migration channels. These two factors may explain the difficulty encountered experimentally in removing all Na from Na4Co3(PO4)2P2O7.

  19. Octa-n-butyl-1κ2 C,2κ2 C,3κ2,4κ2 C-bis­(μ-2,3-dibromo­propionato)-1:2κ2 O:O′,3:4κ2 O:O′-bis­(2,3-dibromo­propionato)-1κO,3κO-di-μ3-oxido-1:2:4κ3 O:O:O,2:3:4κ3 O:O:O-tetra­tin(IV)

    PubMed Central

    Win, Yip Foo; Teoh, Siang Guan; Ha, Sie Tiong; Kia, Reza; Fun, Hoong-Kun

    2008-01-01

    In the centrosymmetric tetra­nuclear title complex, [Sn4(C4H9)8(C3H3Br2O2)4O2], one of the two independent Sn atoms is five-coordinated by one O atom of the carboxyl­ate anion, two bridging O atoms and two n-butyl groups in a C2SnO3 distorted trigonal bipyramidal geometry. The other Sn atom also has a distorted trigonal bipyramidal geometry, being coordinated by two O atoms of two carboxyl­ate anions, one bridging O atom and two butyl groups. An inter­esting feature of the crystal structure is the short Sn⋯O [2.756 (4) Å] and O⋯O [2.608 (3) Å] inter­actions. The –BrCH2—CHBr– segments of the two carboxyl­ate anions are disordered over two positions [site occupancies of 0.60 (1)/0.40 (1) and 0.53 (2)/0.47 (2)]. Weak non-directional C—H⋯O inter­actions lead to the formation of infinte chains along the a axis; other weak inter­molecular C—H⋯π inter­actions are also present. PMID:21581176

  20. 40 CFR 721.8940 - Chromate(3-), bis[3-[[6-amino-1,4-dihydro-2-[[[4-[(2-hydroxy-1-naphthalenyl)azo] phenyl]sulfonyl...

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ...] amino]-4-(oxo-.kappa.O)-5- pyrimidinyl]azo-.kappaN1] -4-hydroxy-.kappa.O)-5-nitrobenzenesulfonato(3... Specific Chemical Substances § 721.8940 Chromate(3-), bis phenyl]sulfonyl] amino]-4-(oxo-.kappa.O)-5...-), bis phenyl] sulfonyl]amino]-4-(oxo-.kappa.O)-5-pyrimidinyl]azo-.kappaN1]...

  1. 40 CFR 721.8940 - Chromate(3-), bis[3-[[6-amino-1,4-dihydro-2-[[[4-[(2-hydroxy-1-naphthalenyl)azo] phenyl]sulfonyl...

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ...] amino]-4-(oxo-.kappa.O)-5- pyrimidinyl]azo-.kappaN1] -4-hydroxy-.kappa.O)-5-nitrobenzenesulfonato(3... Specific Chemical Substances § 721.8940 Chromate(3-), bis phenyl]sulfonyl] amino]-4-(oxo-.kappa.O)-5...-), bis phenyl] sulfonyl]amino]-4-(oxo-.kappa.O)-5-pyrimidinyl]azo-.kappaN1]...

  2. Multiple superconducting transitions in the Sr3Ru2O7 region of Sr3Ru2O7-Sr2RuO4 eutectic crystals

    NASA Astrophysics Data System (ADS)

    Kittaka, S.; Fusanobori, S.; Yonezawa, S.; Yaguchi, H.; Maeno, Y.; Fittipaldi, R.; Vecchione, A.

    2008-06-01

    We report the superconducting properties of Sr3Ru2O7-Sr2RuO4 eutectic crystals, which consist of the spin-triplet superconductor Sr2RuO4 with a monolayer stacking of RuO2 planes and the metamagnetic normal metal Sr3Ru2O7 with a bilayer stacking. Although Sr3Ru2O7 so far has not been reported to exhibit superconductivity, our ac susceptibility measurements revealed multiple superconducting transitions that occur in the Sr3Ru2O7 region of the eutectic crystals. The diamagnetic shielding essentially reached the full fraction at low ac fields parallel to the c axis. However, both the shielding fraction and the onset temperature are easily suppressed by ac fields larger than 0.1 mT rms and no anomaly was observed in the specific heat. Moreover, the critical field curves of these transitions have a positive curvature near zero fields, which is different from the upper critical field curve of the bulk Sr2RuO4 . These facts suggest that the superconductivity observed in the Sr3Ru2O7 region is not a bulk property. To explain these experimental results, we propose the scenario that stacking RuO2 planes, which are the building blocks of superconducting Sr2RuO4 , are contained in the Sr3Ru2O7 region as stacking faults.

  3. Dysprosium thiogallate laser: source of mid-infrared radiation at 2.4, 4.3, and 5.4 µm

    NASA Astrophysics Data System (ADS)

    Jelinkova, H.; Doroshenko, M. E.; Osiko, V. V.; Jelínek, M.; Šulc, J.; Němec, M.; Vyhlídal, D.; Badikov, V. V.; Badikov, D. V.

    2016-08-01

    Various Dy:PbGa2S4 laser-active material energy transitions originating from the 6H9/2 + 6F11/2 or 6H11/2 energy level were investigated, and the mid-infrared radiation generation has been demonstrated. The Dy:PbGa2S4 laser was pumped by a 1.32-µm free-running Nd:YAG laser or laser diode radiation corresponding to the Dy:PbGa2S4 absorption peak. The Dy:PbGa2S4 crystal was placed in the stable optical resonator with the mirrors chosen according to the required generated wavelength. New laser wavelengths of 2.4 and 5.4 µm were generated from the Dy:PbGa2S4 laser at room temperature. Laser output characteristics at 4.3 µm are also presented.

  4. 2. 3/4 view looking SW showing threeroll can mill, reduction ...

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

    2. 3/4 view looking SW showing three-roll can mill, reduction gear, flywheel with steam engine in background. - Hacienda Azucarera la Igualdad, Sugar Mill Ruins & Steam Engine, PR Route 332, Guanica, Guanica Municipio, PR

  5. HAER DEL,3MILF.V,2 (sheet 1 of 4) Mispillion Lighthouse, South ...

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

    HAER DEL,3-MILF.V,2- (sheet 1 of 4) - Mispillion Lighthouse, South bank of Mispillion River at its confluence with Delaware River at northeast end of County Road 203, 7 miles east of Milford, Milford, Sussex County, DE

  6. 2. Building D9; 3/4 view, looking NE; showing relationship of ...

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

    2. Building D-9; 3/4 view, looking NE; showing relationship of reactor leg to building proper. (Ryan) - Holston Army Ammunition Plant, RDX-and-Composition-B Manufacturing Line 9, Kingsport, Sullivan County, TN

  7. Synthesis and Characterization of a New Layered Aluminophosphate [Al 3P 4O 16][(CH 3) 2NHCH 2CH 2NH(CH 3) 2][H 3O

    NASA Astrophysics Data System (ADS)

    Yan, Wenfu; Yu, Jihong; Li, Yi; Shi, Zhan; Xu, Ruren

    2002-09-01

    A new layered aluminophosphate, denoted AlPO-CJ12, has been synthesized in the system Al(OPr i) 3-H 3PO 4-tetramethylethylenediamine-triethyleneglycol and its structure solved by single-crystal X-ray diffraction analysis. It is further characterized by X-ray powder diffraction, ICP, TG, DTA, and elemental analyses. The compound has an empirical formula of [Al 3P 4O 16][(CH 3) 2NHCH 2CH 2NH(CH 3) 2][H 3O], and crystallizes in the triclinic space group P-1 (No. 2) with a=8.9907(6) Å b=9.8359(6) Å, c=14.5566(8) Å, α=75.872(3)°, β=88.616(3)°, γ=63.404(3)°, Z=2, R1=0.0451, and w R2=0.1094. The alternation of tetrahedral AlO 4 and PO 3 (=O) units forms a sheet structure with a 4×6×8 network. The inorganic layers stacked in an AAAA sequence are held together by the protonated organic amine and water molecules. The co-templating role of the water molecules is studied by the calculation of the nonbonding host-guest interaction energies through a computational simulation.

  8. 40 CFR 721.8950 - Chromate(3-), bis[3-[[6-amino-1,4-dihydro-2-[[[4-[(2-hydroxy-1-naphthalenyl)azo] phenyl]sulfonyl...

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ...]amino]-4-(oxo-.kappa.O)-5-pyrimidinyl]azo-.kappaN1]-4-hydroxy-.kappa.O)-5-nitrobenzenesulfonato(3... substance identified as chromate(3-), bis phenyl]sulfonyl]amino]-4-(oxo-.kappa.O)-5-pyrimidinyl]azo-.kappaN1... Significant New Uses for Specific Chemical Substances § 721.8950 Chromate(3-), bis...

  9. Synthesis, bioassay, and QSAR study of bronchodilatory active 4H-pyrano[3,2-c]pyridine-3-carbonitriles.

    PubMed

    Girgis, Adel S; Saleh, Dalia O; George, Riham F; Srour, Aladdin M; Pillai, Girinath G; Panda, Chandramukhi S; Katritzky, Alan R

    2015-01-01

    A statistically significant QSAR model describing the bioactivity of bronchodilatory active 4H-pyrano[3,2-c]pyridine-3-carbonitriles (N = 41, n = 8, R(2) = 0.824, R(2)cv = 0.724, F = 18.749, s(2) = 0.0018) was obtained employing CODESSA-Pro software. The bronchodilatory active 4H-pyrano[3,2-c]pyridine-3-carbonitriles 17-57 were synthesized through a facile approach via reaction of 1-alkyl-4-piperidones 1-4 with ylidenemalononitriles 5-16 in methanol in the presence of sodium. The bronchodilation properties of 17-57 were investigated in vitro using isolated guinea pig tracheal rings pre-contracted with histamine (standard method) and compared with theophylline (standard reference). Most of the compounds synthesized exhibit promising bronchodilation properties especially, compounds 25 and 28. PMID:25462283

  10. Optically stimulated luminescence (OSL) response of Al2O3:C, BaFCl:Eu and K2Ca2(SO4)3:Eu phosphors.

    PubMed

    Kumar, Pratik; Bahl, Shaila; Sahare, P D; Kumar, Surender; Singh, Manveer

    2015-12-01

    This paper investigates the optically stimulated luminescence (OSL) response of BaFCl:Eu and K2Ca2(SO4)3:Eu phosphors for different doses and bleaching durations. The results have also been compared with the commercially available Landauer Al2O3:C (Luxel®) dosemeter. Nanocrystalline K2Ca2(SO4)3:Eu is known to be a sensitive thermoluminescent phosphor, but its OSL response is hardly reported. At first, pellets of nanocrystalline K2Ca2(SO4)3:Eu powder were prepared by adding Teflon as a binder. Their OSL signal was compared with that of the material in pure form, i.e. without adding the binder (in 100:1 ratio). It was observed that adding the binder does not appreciably affect the OSL intensity. On comparison with the commercially available Al2O3:C from Landauer, it was found that K2Ca2(SO4)3:Eu is around 15 times less sensitive than Al2O3:C. 'Homemade' BaFCl:Eu phosphor has also been studied. The intensity of BaFCl:Eu was ∼20 times more than the standard Al2O3:C dosemeter and ∼200 times more sensitive than K2Ca2(SO4)3:Eu in the dose range of 13-200 cGy. OSL dosemeters are believed to give luminescence signal even if they are read before, i.e. multiple reading may be possible under suitable conditions after single exposure. This was also checked for all the prepared dosemeters and it was found that Al2O3:C showed the least decrease of <2 %, followed by BaFCl:Eu of 15 % and K2Ca2(SO4)3:Eu with 20 %. Finally, Al2O3:C and BaFCl:Eu phosphors were also studied for their optical bleaching durations to which the respective signals get completely removed so that the phosphor can be re-used. It was observed that BaFCl:Eu is bleached faster and more easily than Al2O3:C. PMID:25646524

  11. Formation and characterization of the oxygen-rich hafnium dioxygen complexes: OHf(eta2-O2)(eta2-O3), Hf(eta2-O2)3, and Hf(eta2-O2)4.

    PubMed

    Gong, Yu; Zhou, Mingfei

    2007-09-20

    Hafnium atom oxidation by dioxygen molecules has been investigated using matrix isolation infrared absorption spectroscopy. The ground-state hafnium atom inserts into dioxygen to form primarily the previously characterized HfO(2) molecule in solid argon. Annealing allows the dioxygen molecules to diffuse and react with HfO(2) to form OHf(eta(2)-O(2))(eta(2)-O(3)), which is characterized as a side-on bonded oxo-superoxo hafnium ozonide complex. Under visible light (532 nm) irradiation, the OHf(eta(2)-O(2))(eta(2)-O(3)) complex either photochemically rearranges to a more stable Hf(eta(2)-O(2))(3) isomer, a side-on bonded di-superoxo hafnium peroxide complex, or reacts with dioxygen to form an unprecedented homoleptic tetra-superoxo hafnium complex: Hf(eta(2)-O(2))(4). The Hf(eta(2)-O(2))(4) complex is determined to possess a D(2d) geometry with a tetrahedral arrangement of four side-on bonded O(2) ligands around the hafnium atom, which thus presents an 8-fold coordination. These oxygen-rich complexes are photoreversible; that is, formation of Hf(eta(2)-O(2))(3) and Hf(eta(2)-O(2))(4) is accompanied by demise of OHf(eta(2)-O(2))(eta(2)-O(3)) under visible (532 nm) light irradiation and vice versa with UV (266 nm) light irradiation.

  12. Synthesis and Anticonvulsant Activity Evaluation of 4-Phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one and Its Derivatives.

    PubMed

    Zhang, Hong-Jian; Jin, Peng; Wang, Shi-Ben; Li, Fu-Nan; Guan, Li-Ping; Quan, Zhe-Shan

    2015-08-01

    A series of 4-(substituted-phenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-ones (6a-x) with triazole and other heterocyclic substituents (7-14) were synthesized and the compounds were evaluated for their anticonvulsant activity and neurotoxicity by maximal electroshock (MES) and rotarod neurotoxicity tests. Among the compounds studied, 6o and 6q showed wide margins of safety with protective indices (PIs) that were much higher than those of currently used drugs (PI6o  > 25.5, PI6q  > 26.0). Compounds 6o and 6q showed significant oral activity against MES-induced seizures in mice, with ED50 values of 88.02 and 94.6 mg/kg, respectively. The two compounds were also found to have potent activity against seizures that were induced by pentylenetetrazole and bicuculline.

  13. Combustion Synthesis of Ca3(PO4)2 Net-Shape Surgical Implants

    NASA Technical Reports Server (NTRS)

    Ayers, Reed A.; Castillo, Martin; Gottoli, Guglielmo; Moore, John J.; Simske, Steven J.

    2006-01-01

    Self-propagating high-temperature combustion synthesis (SHS) is the basis of a method of making components of porous tricalcium phosphate [Ca3(PO4)2] and related compounds in net sizes and shapes for use as surgical implants that are compatible with bone. The SHS method offers advantages over prior methods of manufacturing Ca3(PO4)2-based surgical implants.

  14. 3-nitro-1,2,4-triazol-5-one, a less sensitive explosive

    DOEpatents

    Lee, Kien-Yin; Coburn, Michael D.

    1988-01-01

    A less sensitive explosive, 3-nitro-1,2,4-triazol-5-one. The compound 3-nitro-1,2,4-triazol-5-one (NTO) has a crystal density of 1.93 g/cm.sup.3 and calculated detonation velocity and pressure equivalent to those of RDX. It can be prepared in high yield from inexpensive starting materials in a safe synthesis. Results from initial small-scale sensitivity tests indicate that NTO is less sensitive than RDX and HMX in all respects. A 4.13 cm diameter, unconfined plate-dent test at 92% of crystal density gave the detonation pressure predicted for NTO by the BKW calculation.

  15. Crystal structure of 1-[2,4-bis(4-methoxy­phenyl)-3-azabicyclo[3.3.1]nonan-3-yl]ethanone

    PubMed Central

    Shreevidhyaa Suressh, V.; Sathya, S.; Akila, A.; Ponnuswamy, S.; Usha, G.

    2014-01-01

    In the title compound, C24H29NO3, the aza­bicycle contains two six-membered rings, viz. a cyclo­hexane ring and a piperidine ring. The first adopts a chair conformation and the second a half-chair conformation. The dihedral angle between their mean planes is 86.21 (13)°, indicating that they are almost perpendicular to one another. The dihedral angle between the planes of the 4-meth­oxy­phenyl rings is 17.51 (13)°, and they make dihedral angles of 81.9 (3) and 81.3 (3)° with the ethan-1-one group. In the crystal, mol­ecules are linked by C—H⋯π inter­actions forming chains along [10-1]. PMID:25484811

  16. ERIC/CRESS News Letter, Volume 4, Nos. 1, 2, 3, & 4, 1969.

    ERIC Educational Resources Information Center

    ERIC Clearinghouse on Rural Education and Small Schools, Las Cruces, NM.

    Included in this publication are the 4 issues of the ERIC/CRESS (Educational Research Information Center/Clearinghouse on Rural Education and Small Schools) newsletter published during 1969. Articles in issue Number 1 include: "Office of Education Summer Training Institutes"; "Migrant Education Conference"; "The Principalship-Fellowship…

  17. Tuning of magnetic frustration in S = 1 / 2 Kagomé lattices {[Cu3(CO3)2(bpe)3](CLO4)2}n and {[Cu3(CO3)2(bpy)3](CLO4)2}n through rigid and flexible ligands

    NASA Astrophysics Data System (ADS)

    Ajeesh, M. O.; Yogi, A.; Padmanabhan, M.; Nath, R.

    2015-04-01

    Single crystalline and polycrystalline samples of S = 1 / 2 Kagomé lattices { [Cu3(CO3)2(bpe)3 ](CLO4)2 } n and { [Cu3(CO3)2(bpy)3 ](CLO4)2 } n, respectively were synthesized. Their structural and magnetic properties were characterized by means of x-ray diffraction and magnetization measurements. Both compounds crystalize in a hexagonal structure (space group P-6) consisting of CuO4 Kagomé layers in the ab-plane but linked along c direction through either rigid bpy or flexible bpe ligands to form 3D frame works. Magnetic measurements reveal that both the compounds undergo ferromagnetic ordering (TC) at low temperatures and the TC and the extent of frustration could be tuned by changing the nature of the pillar ligands. {[Cu3(CO3)2(bpe)3](CLO4)2}n which is made up of flexible bpe ligands has a TC of 5.7 K and a Curie-Weiss temperature (θCW) of -39.7 K giving rise to a frustration parameter of |θCW | /TC ≃ 6.96. But the replacement of bpe by a more rigid and electronically delocalized bpy ligand leads to an enhanced TC ≃ 9.3 K and a reduced frustration parameter of |θCW | /TC ≃ 3.54.

  18. New constituents related to 3-methyl-2,4-nonanedione identified in green tea.

    PubMed

    Naef, Regula; Jaquier, Alaini; Velluz, Alain; Maurer, Bruno

    2006-11-29

    The volatile constituents of two exquisite green tea varieties, Kiyosawa tea from Japan and Long Jing tea from China, were investigated in order to identify new compounds responsible for the characteristic flavor of a green tea brew. The extracts were prepared by solid-phase extraction using Oasis-HLB-cartridges. Besides the common compounds of green tea chemistry, the already described compounds 3-methyl-2,4-nonanedione (1) and 3-hydroxy-3-methyl-2,4-nonanedione (2), products of degradation of furan fatty acids, as well as three new compounds related to compound 1 were identified. These were 1-methyl-2-oxopropyl hexanoate (3), 1-methyl-2-oxoheptyl acetate (4) and 2-butyl-4,5-dimethyl-3(2H)-furanone (5). Their syntheses and spectroscopic data are reported. Compound 2 increases the sweet, creamy aroma and the characteristic mouthfeel of a green tea flavor, compounds 3 and 4 contribute to its floral, juicy notes and compound 5 exhibits an interesting sweet, buttery flavor.

  19. Mediator enhanced water oxidation using Rb4[Ru(II)(bpy)3]5[{Ru(III)4O4(OH)2(H2O)4}(γ-SiW10O36)2] film modified electrodes.

    PubMed

    Guo, Si-Xuan; Lee, Chong-Yong; Zhang, Jie; Bond, Alan M; Geletii, Yurii V; Hill, Craig L

    2014-07-21

    The water insoluble complex Rb4[Ru(II)(bpy)3]5[{Ru(III)4O4(OH)2(H2O)4}(γ-SiW10O36)2], ([Ru(II)bpy]5[Ru(III)4POM]), was synthesized from Rb8K2[{Ru(IV)4O4(OH)2(H2O)4}(γ-SiW10O36)2] and used for electrocatalytic water oxidation under both thin- and thick-film electrode conditions. Results demonstrate that the [Ru(II)bpy]5[Ru(III)4POM] modified electrode enables efficient water oxidation to be achieved at neutral pH using thin-film conditions, with [Ru(bpy)3](3+)([Ru(III)bpy]) acting as the electron transfer mediator and [Ru(V)4POM] as the species releasing O2. The rotating ring disc electrode (RRDE) method was used to quantitatively determine the turnover frequency (TOF) of the catalyst, and a value of 0.35 s(-1) was obtained at a low overpotential of 0.49 V (1.10 V vs Ag/AgCl) at pH 7.0. The postulated mechanism for the mediator enhanced catalytic water process in a pH 7 buffer containing 0.1 M LiClO4 as an additional electrolyte includes the following reactions (ion transfer for maintaining charge neutrality is omitted for simplicity): [Ru(II)bpy]5[Ru(III)4POM] → [Ru(III)bpy]5[Ru(V)4POM] + 13 e(-) and [Ru(III)bpy]5[Ru(V)4POM] + 2H2O → [Ru(III)bpy]5[Ru(IV)4POM] + O2 + 4H(+). The voltammetry of related water insoluble [Ru(II)bpy]2[S2M18O62] (M = W and Mo) and [Fe(II)Phen]x[Ru(III)4POM] materials has also been studied, and the lack of electrocatalytic water oxidation in these cases supports the hypothesis that [Ru(III)bpy] is the electron transfer mediator and [Ru(V)4POM] is the species responsible for oxygen evolution. PMID:25000486

  20. Synthesis of 2,3-anti-3,4-anti and 2,3-anti-3,4-syn propionate motifs: a diastereoselective tandem sequence of Mukaiyama and free-radical-based hydrogen transfer reactions.

    PubMed

    Guindon, Yvan; Prévost, Michel; Mochirian, Philippe; Guérin, Brigitte

    2002-03-21

    [reaction: see text] Reported herein is a strategy employing a Mukaiyama reaction in tandem with a hydrogen transfer reaction for the elaboration of 2,3-anti-3,4-anti and 2,3-anti-3,4-syn propionate motifs. The mode of complexation is controlled through monodentate or chelate pathways for the Mukaiyama reaction to give access to either syn or anti aldol products, precursors of the free-radical reduction reaction. Boron Lewis acid is used to control the free-radical reaction through the exocyclic pathway.

  1. 4-Carboxyanilinium (2R,3R)-tartrate and a redetermination of the alpha-polymorph of 4-aminobenzoic acid.

    PubMed

    Athimoolam, S; Natarajan, S

    2007-09-01

    In the title compounds, 4-carboxyanilinium (2R,3R)-tartrate, C(7)H(8)NO(2)+.C(4)H(5)O(6)-, (I), and 4-aminobenzoic acid, C(7)H(7)NO(2), (II), the carboxyl planes of the 4-carboxyanilinium cations/4-aminobenzoic acid are twisted from the aromatic plane. In (I), the characteristic head-to-tail interactions are observed through the tartrate anions, forming two C2(2)(7) chain motifs propagating parallel to the a and c axes of the unit cell. Also, the tartrate anions are connected through two primary C1(1)(6) and C1(1)(7) chain motifs, leading to a secondary R4(4)(22) ring motif. In (II), head-to-tail interaction is seen through a discrete D1(1)(2) motif and carboxyl group dimerization is observed through centrosymmetrically related R2(2)(8) motifs around the inversion centres of the unit cell. The crystal structures of both compounds are stabilized by intricate three-dimensional hydrogen-bonding networks. Alternate hydrophobic and hydrophilic layers are observed in (I) as a result of a column-like arrangement of the anions and the aromatic rings of the cations.

  2. Superior Antibacterial Activity of Fe3O4-TiO2 Nanosheets under Solar Light.

    PubMed

    Ma, Shuanglong; Zhan, Sihui; Jia, Yanan; Zhou, Qixing

    2015-10-01

    Fe3O4-TiO2 nanosheets (Fe3O4-TNS) were synthesized by means of lamellar reverse micelles and solvothermal method, which were characterized by TEM, XRD, XPS, BET, and magnetic property analysis. It can be found that Fe3O4-TNS nanosheets exhibited better photocatalytic antibacterial activity toward Gram-negative Escherichia coli and Gram-positive Staphylococcus aureus than pure Fe3O4 and TNS, and the antibacterial efficiency could reach 87.2% and 93.7% toward E. coli and S. aureus with 100 μg/mL Fe3O4-TNS after 2 h of simulated solar light illumination, respectively. The photocatalytic destruction of bacteria was further confirmed by fluorescent-based cell live/dead test and SEM images. It was uncovered that Fe3O4-TNS inactivated G- E. coli and G+ S. aureus by different mechanisms: the destruction of outer membranes and ruptured cell bodies were responsible for the bactericidal effect against E. coli, while the antibacterial effect toward S. aureus were due to the fact that the cells were adsorbed in form of clusters by massive Fe3O4-TNS, which could restrict their activities and cause malfunction of the selective permeable barriers. Furthermore, the antibacterial mechanism was studied by employing scavengers to understand exact roles of different reactive species, indicating the key roles of h(+) and H2O2. The recovery and reusability experiments indicated that Fe3O4-TNS still retained more than 90% bacteria removal efficiency even after five cycles. Considering the easy magnetic separation, bulk availability, and high antibacterial activity of Fe3O4-TNS, it is a promising candidate for cleaning the microbial contaminated water environment.

  3. Superior Antibacterial Activity of Fe3O4-TiO2 Nanosheets under Solar Light.

    PubMed

    Ma, Shuanglong; Zhan, Sihui; Jia, Yanan; Zhou, Qixing

    2015-10-01

    Fe3O4-TiO2 nanosheets (Fe3O4-TNS) were synthesized by means of lamellar reverse micelles and solvothermal method, which were characterized by TEM, XRD, XPS, BET, and magnetic property analysis. It can be found that Fe3O4-TNS nanosheets exhibited better photocatalytic antibacterial activity toward Gram-negative Escherichia coli and Gram-positive Staphylococcus aureus than pure Fe3O4 and TNS, and the antibacterial efficiency could reach 87.2% and 93.7% toward E. coli and S. aureus with 100 μg/mL Fe3O4-TNS after 2 h of simulated solar light illumination, respectively. The photocatalytic destruction of bacteria was further confirmed by fluorescent-based cell live/dead test and SEM images. It was uncovered that Fe3O4-TNS inactivated G- E. coli and G+ S. aureus by different mechanisms: the destruction of outer membranes and ruptured cell bodies were responsible for the bactericidal effect against E. coli, while the antibacterial effect toward S. aureus were due to the fact that the cells were adsorbed in form of clusters by massive Fe3O4-TNS, which could restrict their activities and cause malfunction of the selective permeable barriers. Furthermore, the antibacterial mechanism was studied by employing scavengers to understand exact roles of different reactive species, indicating the key roles of h(+) and H2O2. The recovery and reusability experiments indicated that Fe3O4-TNS still retained more than 90% bacteria removal efficiency even after five cycles. Considering the easy magnetic separation, bulk availability, and high antibacterial activity of Fe3O4-TNS, it is a promising candidate for cleaning the microbial contaminated water environment. PMID:26372171

  4. Synthesis and analgesic activity of 1,3-dihydro-3-(substituted phenyl)imidazo[4,5-b]pyridin-2-ones and 3-(substituted phenyl)-1,2,3-triazolo[4,5-b]pyridines.

    PubMed

    Clark, R L; Pessolano, A A; Shen, T Y; Jacobus, D P; Jones, H; Lotti, V J; Flataker, L M

    1978-09-01

    In a study of nonsteroidal antiinflammatory and analgesic agents, a series of 1,3-dihydro-3-(substituted phenyl)imidazo[4,5-b]pyridin-2-ones-and 3-(substituted phenyl)triazolo[4,5-b]pyridines was prepared. Many of the imidazolones were alkylated on the free nitrogen. In a modified Randall-Selitto analgesic assay, the pain thresholds of both the inflamed and normal foot were elevated. This is not commonly observed with nonsteroidal antiinflammatory agents. The most active compounds were 1,3-dihydro-3[3,4-(methylenedioxy)phenyl]imidazo[4,5-b]pyridin-2-one (I-15) and its N-allyl (I-21) and N-isopropyl (I-121) derivatives. In the triazole series the 3-(2-fluoro- and 2,4-difluorophenyl)triazolo[4,5-b]pyridines (T-1 and T-8) were the best. The imidazole compounds were somewhat superior in analgesic activity to codeine and d-propoxyphene without showing any narcotic characteristics. Some of the compounds also possessed activity against carrageenan-induced foot edema in the rat, so these compounds represent a new class of nonnarcotic analgesic antiinflammatories, capable of producing a greater degree of analgesia than that obtainable with other nonsteroidal antiinflammatory agents.

  5. 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.

  6. CERES ERBE-like Monthly Geographical Averages (ES-4) in HDF (CER_ES4_FM1+FM2+FM3+FM4_Edition1)

    NASA Technical Reports Server (NTRS)

    Wielicki, Bruce A. (Principal Investigator)

    The ERBE-like Monthly Geographical Averages (ES-4) product contains a month of space and time averaged Clouds and the Earth's Radiant Energy System (CERES) data for a single scanner instrument. The ES-4 is also produced for combinations of scanner instruments. For each observed 2.5-degree spatial region, the daily average, the hourly average over the month, and the overall monthly average of shortwave and longwave fluxes at the Top-of-the-Atmosphere (TOA) from the CERES ES-9 product are spatially nested up from 2.5-degree regions to 5- and 10-degree regions, to 2.5-, 5-, and 10-degree zonal averages, and to global monthly averages. For each nested area, the albedo and net flux are given. For each region, the daily average flux is estimated from an algorithm that uses the available hourly data, scene identification data, and diurnal models. This algorithm is 'like' the algorithm used for the Earth Radiation Budget Experiment (ERBE). The following CERES ES4 data sets are currently available: CER_ES4_FM1+FM2_Edition1 CER_ES4_PFM+FM1+FM2_Edition1 CER_ES4_PFM+FM1+FM2_Edition2 CER_ES4_PFM+FM1_Edition1 CER_ES4_PFM+FM2_Edition1 CER_ES4_TRMM-PFM_Edition1 CER_ES4_TRMM-PFM_Edition2 CER_ES4_Terra-FM1_Edition1 CER_ES4_Terra-FM2_Edition1 CER_ES4_FM1+FM2_Edition2 CER_ES4_Terra-FM1_Edition2 CER_ES4_Terra-FM2_Edition2 CER_ES4_Aqua-FM3_Edition1 CER_ES4_Aqua-FM4_Edition1 CER_ES4_FM1+FM2+FM3+FM4_Edition1 CER_ES4_Aqua-FM3_Edition2 CER_ES4_Aqua-FM4_Edition2 CER_ES4_FM1+FM3_Edition2 CER_ES4_FM1+FM4_Edition2 CER_ES4_PFM+FM1_Edition2 CER_ES4_PFM+FM2_Edition2 CER_ES4_Aqua-FM3_Edition1-CV CER_ES4_Aqua-FM4_Edition1-CV CER_ES4_Terra-FM1_Edition1-CV CER_ES4_Terra-FM2_Edition1-CV. [Location=GLOBAL] [Temporal_Coverage: Start_Date=1998-01-01; Stop_Date=2003-12-31] [Spatial_Coverage: Southernmost_Latitude=-90; Northernmost_Latitude=90; Westernmost_Longitude=-180; Easternmost_Longitude=180] [Data_Resolution: Latitude_Resolution=2.5 degree; Longitude_Resolution=2.5 degree; Horizontal

  7. Crystal structure of 4,4-dibutyl-2-phenyl-3,4-di­hydro­quinazoline

    PubMed Central

    El-Hiti, Gamal A.; Smith, Keith; Hegazy, Amany S.; Alshammari, Mohammed B.; Kariuki, Benson M.

    2014-01-01

    In the title compound, C22H28N2, the dihedral angle between the planes of the phenyl ring and the di­hydro­quinazoline ring system (r.m.s. deviation = 0.030 Å) is 24.95 (7)° and both n-butane chains assume all-trans conformations. In the crystal, N—H⋯N hydrogen bonds link the mol­ecules into C(4) chains propagating in the [001] direction. PMID:25484693

  8. Total Synthesis of (-)-Vindoline and (+)-4-epi-Vindoline Based on a 1,3,4-Oxadiazole Tandem Intramolecular [4 + 2]/[3 + 2] Cycloaddition Cascade Initiated by an Allene Dienophile.

    PubMed

    Sears, Justin E; Barker, Timothy J; Boger, Dale L

    2015-11-01

    It is reported that an allene dienophile can initiate a tandem intramolecular [4 + 2]/[3 + 2] cycloaddition cascade of 1,3,4-oxadiazoles, that the intermediate cross-conjugated 1,3-dipole (a carbonyl ylide) can participate in an ensuing [3 + 2] dipolar cycloaddition in a remarkably effective manner, and that the reaction can be implemented to provide the core pentacyclic ring system of vindoline. Its discovery improves a previous total synthesis of (-)-vindoline and was used in a total synthesis of (+)-4-epi-vindoline and (+)-4-epi-vinblastine that additionally enlists an alternative series of late-stage transformations.

  9. Comparative integromics on FAT1, FAT2, FAT3 and FAT4.

    PubMed

    Katoh, Yuriko; Katoh, Masaru

    2006-09-01

    WNT5A, WNT5B, WNT11, FZD3, FZD6, VANGL1, VANGL2, DVL1, DVL2, DVL3, PRICKLE1, PRICKLE2, ANKRD6, NKD1, NKD2, DAAM1, DAAM2, CELSR1, CELSR2, CELSR3, ROR1 and ROR2 are planar cell polarity (PCP) signaling molecules implicated in the regulation of cellular polarity, convergent extension, and invasion. FAT1, FAT2, FAT3 and FAT4 are Cadherin superfamily members homologous to Drosophila Fat, functioning as a positive regulator of PCP in the Drosophila wing. Complete coding sequence (CDS) for human FAT1 (NM_005245.3) and FAT2 (NM_001447.1) are available, while artificial CDS for human FAT3 (XM_926199 and XM_936538) and partial CDS for FAT4 (NM_024582.2). Here, complete CDS of human FAT3 and FAT4 were determined by using bioinformatics and human intelligence (Humint). FAT3 gene, consisting of 26 exons, encoded a 4557-aa protein with extracellular 33 Cadherin repeats, one Laminin G (LamG) domain and two EGF domains. FAT4 gene encoded a 4924-aa protein with extracellular 34 Cadherin repeats, two LamG domains and three EGF domains. Cytoplasmic VCSVxPxLP and SDYxS motifs were identified as novel motifs conserved among FAT1, FAT2 and FAT3 orthologs. Domain architecture comparison and phylogenetic analysis revealed that FAT1, FAT2 and FAR3 were divergent from FAT4. FAT1-MTNR1A locus at 4q35.2 and FAT3-MTNR1B locus at 11q14.3-q21 were paralogous regions within the human genome. FAT1 mRNA was expressed in embryonic stem (ES) cells, neural tissues, gastric cancer, pancreatic cancer, colorectal cancer, breast cancer, lung cancer and brain tumors. FAT2 mRNA was expressed in infant brain, cerebellum, gastric cancer, pancreatic cancer, ovarian cancer, esophageal cancer, skin squamous cell carcinoma, head and neck cancer. FAT3 mRNA was expressed in ES cells, primitive neuroectoderm, fetal brain, infant brain, adult neural tissues and prostate. FAT4 mRNA was expressed in fetal brain, infant brain, brain tumor and colorectal cancer. FAT family members were revealed to be targets of systems

  10. Poly[(μ3-3,5-diisopropyl-4H-1,2,4-triazolato-κ3 N:N′:N′′)silver(I)

    PubMed Central

    Cui, Guo-Gen; Yang, Xiao-Xi; Yang, Jian-Ping; Jiang, Xiang

    2014-01-01

    In the polymeric title compound, [Ag(C8H14N3)]n, the AgI cation is coordinated by three N atoms from three 3,5-diisopropyl-1,2,4-triazolate anions in a T-shaped geometry. The AgI cation deviates from the coordination plane by 0.014 (1) Å and the N—Ag—N bond angles are 96.85 (11), 97.72 (10) and 165.39 (12)°. The triazolate anion bridges three AgI cations, forming a three-dimensional polymeric network. PMID:24860318

  11. Design, synthesis and biological evaluation of novel 2-[(2,4-diaryl-3-azabicyclo[3.3.1]nonan-9-ylidene)hydrazono]-1,3-thiazolidin-4-ones as a new class of antimicrobial agents.

    PubMed

    Ramachandran, R; Rani, M; Kabilan, S

    2009-05-15

    New series of 2,4-diaryl-3-azabicyclo[3.3.1]nonan-9-one thiosemicarbazones (9-16) obtained from the corresponding 2,4-diaryl-3-azabicyclo[3.3.1]nonan-9-ones (1-8) upon cyclization with ethylbromoacetate in the presence of sodium acetate-acetic acid buffer afforded novel 2-[(2,4-diaryl-3-azabicyclo[3.3.1]nonan-9-ylidene)hydrazono]-1,3-thiazolidin-4-ones (17-24). The synthesized compounds have been characterized by their elemental, analytical and spectral studies. Besides, the reported compounds were screened for their antibacterial and antifungal activities against a spectrum of microbial organisms. These studies proved that compounds 11/18/20/23 against Staphylococcus aureus, 19/20/24 against Salmonella typhi show maximum inhibition potency at low concentration (6.25microg/ml) whereas 18/19 against Candida albicans and 19/20/21 against Rhizopus sp. showed beneficial antifungal activity at minimum concentration. PMID:19361987

  12. Nqrs Data for C8H8Cl3N3O4S2 (Subst. No. 1087)

    NASA Astrophysics Data System (ADS)

    Chihara, H.; Nakamura, N.

    This document is part of Subvolume A `Substances Containing Ag … C10H15' of Volume 48 `Nuclear Quadrupole Resonance Spectroscopy Data' of Landolt-Börnstein - Group III `Condensed Matter'. It contains an extract of Section `3.2 Data tables' of the Chapter `3 Nuclear quadrupole resonance data' providing the NQRS data for C8H8Cl3N3O4S2 (Subst. No. 1087)

  13. 2-(2,4-Dioxy-1,2,3,4-Tetrahydropyrimidin-1-yl)-N-(4-Phenoxyphenyl)-Acetamides as a Novel Class of Cytomegalovirus Replication Inhibitors

    PubMed Central

    Babkov, D. A.; Paramonova, M. P.; Ozerov, A. A.; Khandazhinskaya, A. L.; Snoeck, R.; Andrei, G.; Novikov, M. S.

    2015-01-01

    A series of novel uracil derivatives, bearing N-(4-phenoxyphenyl)acetamide moiety at N3 of a pyrimidine ring, has been synthesized. Their antiviral activity has been evaluated. It has been found that the novel compounds possess high inhibitory activity against replication of human cytomegalovirus (AD-169 and Davis strains) in HEL cell cultures. In addition, some of the derivatives proved to be inhibitory against varicella zoster virus. PMID:26798502

  14. Inhibition of monoamine oxidase by 3,4-dihydro-2(1H)-quinolinone derivatives.

    PubMed

    Meiring, Letitia; Petzer, Jacobus P; Petzer, Anél

    2013-10-15

    In the present study, a series of 3,4-dihydro-2(1H)-quinolinone derivatives were synthesized and evaluated as inhibitors of recombinant human monoamine oxidase (MAO) A and B. The 3,4-dihydro-2(1H)-quinolinone derivatives are structurally related to a series of coumarin (1-benzopyran-2-one) derivatives which have been reported to act as MAO-B inhibitors. The results document that the quinolinones are highly potent and selective MAO-B inhibitors with most homologues exhibiting IC50 values in the nanomolar range. The most potent MAO-B inhibitor, 7-(3-bromobenzyloxy)-3,4-dihydro-2(1H)-quinolinone, exhibits an IC50 value of 2.9 nM with a 2750-fold selectivity for MAO-B over the MAO-A isoform. An analysis of the structure-activity relationships for MAO-B inhibition shows that substitution on the C7 position of the 3,4-dihydro-2(1H)-quinolinone scaffold leads to significantly more potent inhibition compared to substitution on C6. In this regard, a benzyloxy substituent on C7 is more favourable than phenylethoxy and phenylpropoxy substitution on this position. It may be concluded that C7-substituted 3,4-dihydro-2(1H)-quinolinones are promising leads for the therapy of Parkinson's disease.

  15. Improved luminescence behavior of YVO4:Eu3+ hollow microspheres by Ca2+ doping

    NASA Astrophysics Data System (ADS)

    Jiu, Hongfang; Jiao, Hongqian; Zhang, Lixin; Jia, Wanbao; Huang, Changshui; Chang, Jianxia

    2015-07-01

    The YVO4:Eu3+/Ca2+ hollow microspheres were prepared via a urea-based homogeneous precipitation method in the presence of colloidal melamine formaldehyde resin (MF) microspheres as templates without heat treatment. Photoluminescence characteristics of YVO4:Eu3+ hollow microspheres are studied. X-ray diffraction (XRD) pattern, scanning electron microscopy (SEM), transmission electron microscopy (TEM) and photoluminescence (PL) measurements were carried out to characterize their structural and luminescent properties. When compared with those of YVO4:Eu3+ hollow microsphere, the emissions of codoped sample with Ca2+ are greatly enhanced. The intensity of charge transfer absorption at 312 nm and its red emission have been greatly increased by codoping the Ca2+ ion into the YVO4:Eu3+ lattice.

  16. Ethyl 2-amino-4-(3-nitro-phen-yl)-4H-1-benzothieno[3,2-b]pyran-3-carboxyl-ate.

    PubMed

    Bakhouch, Mohamed; Al Houari, Ghali; El Yazidi, Mohamed; Saadi, Mohamed; El Ammari, Lahcen

    2014-05-01

    The mol-ecule of the title compound, C20H16N2O5S, is built up by one fused five-membered and two fused six-membered rings linked to eth-oxy-carbonyl and 3-nitro-phenyl groups. The benzothieno-pyran ring system is nearly planar (r.m.s deviation = 0.0392 Å) and forms a dihedral angle of 86.90 (6)° with the aromatic ring of the nitro-benzene group. In the crystal, mol-ecules are linked by N-H⋯O hydrogen bonds and by π-π inter-actions between the phenyl ring and the six-membered heterocyle [inter-centroid distance = 3.5819 (8) Å], forming a three-dimensional network. PMID:24860386

  17. Ethyl 2-amino-4-(3-nitro­phen­yl)-4H-1-benzothieno[3,2-b]pyran-3-carboxyl­ate

    PubMed Central

    Bakhouch, Mohamed; Al Houari, Ghali; El Yazidi, Mohamed; Saadi, Mohamed; El Ammari, Lahcen

    2014-01-01

    The mol­ecule of the title compound, C20H16N2O5S, is built up by one fused five-membered and two fused six-membered rings linked to eth­oxy­carbonyl and 3-nitro­phenyl groups. The benzothieno­pyran ring system is nearly planar (r.m.s deviation = 0.0392 Å) and forms a dihedral angle of 86.90 (6)° with the aromatic ring of the nitro­benzene group. In the crystal, mol­ecules are linked by N—H⋯O hydrogen bonds and by π–π inter­actions between the phenyl ring and the six-membered heterocyle [inter­centroid distance = 3.5819 (8) Å], forming a three-dimensional network. PMID:24860386

  18. Co3O4-Co2ZnO4 spinels: The case for a solid solution

    NASA Astrophysics Data System (ADS)

    Perry, Nicola H.; Mason, Thomas O.; Ma, Chengcheng; Navrotsky, Alexandra; Shi, Yezhou; Bettinger, Joanna S.; Toney, Michael F.; Paudel, Tula R.; Lany, Stephan; Zunger, Alex

    2012-06-01

    In prior first-principles theoretical work we predicted a complete solid solution in the Co3O4-Co2ZnO4 system, with a negligibly small mixing enthalpy. In this work we tested this prediction on bulk, large-grained specimens across the Co3O4-Co2ZnO4 join, combining oxide melt solution calorimetry, differential scanning calorimetry, precise lattice parameter measurements, anomalous X-ray and neutron diffraction, and in situ electrical measurements. The calorimetric results confirm the presence of a solid solution at high temperatures, but with a large enthalpy of mixing that exceeds the predicted value. Because Co3O4 and Co2ZnO4 have essentially identical lattice parameters, this energetic destabilization must arise from factors other than the strain energy resulting from size mismatch. Changes in Co3+ spin states vs. temperature and zinc content are proposed to account for the positive excess enthalpy, and may also provide additional entropy to stabilize the solid solution at high temperature.

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

    PubMed

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

    2014-01-24

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

  20. N-(3,4-Dimethyl-phen-yl)-4-hydr-oxy-2-methyl-2H-1,2-benzothia-zine-3-carboxamide 1,1-dioxide.

    PubMed

    Siddiqui, Waseeq Ahmad; Ali, Muhammad; Zia-Ur-Rehman, Muhammad; Sharif, Saima; Tizzard, Graham John

    2009-03-28

    1,2-Benzothia-zines similar to the title compound, C(18)H(18)N(2)O(4)S, are well known in the literature for their biological activities and are used as medicines in the treatment of inflammation and rheumatoid arthritis. The thia-zine ring adopts a distorted half-chair conformation. The enolic H atom is involved in an intra-molecular O-H⋯O hydrogen bond, forming a six-membered ring. In the crystal, mol-ecules arrange themselves into centrosymmetric dimers by means of pairs of weak inter-molecular N-H⋯O hydrogen bonds.