Science.gov

Sample records for 2 3 5

  1. 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

  2. 10 CFR 960.5-2-3 - Meteorology.

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... 10 Energy 4 2012-01-01 2012-01-01 false Meteorology. 960.5-2-3 Section 960.5-2-3 Energy DEPARTMENT OF ENERGY GENERAL GUIDELINES FOR THE PRELIMINARY SCREENING OF POTENTIAL SITES FOR A NUCLEAR WASTE REPOSITORY Preclosure Guidelines Preclosure Radiological Safety § 960.5-2-3 Meteorology. (a)...

  3. 10 CFR 960.5-2-3 - Meteorology.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 10 Energy 4 2010-01-01 2010-01-01 false Meteorology. 960.5-2-3 Section 960.5-2-3 Energy DEPARTMENT OF ENERGY GENERAL GUIDELINES FOR THE PRELIMINARY SCREENING OF POTENTIAL SITES FOR A NUCLEAR WASTE REPOSITORY Preclosure Guidelines Preclosure Radiological Safety § 960.5-2-3 Meteorology. (a)...

  4. 10 CFR 960.5-2-3 - Meteorology.

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... 10 Energy 4 2014-01-01 2014-01-01 false Meteorology. 960.5-2-3 Section 960.5-2-3 Energy DEPARTMENT OF ENERGY GENERAL GUIDELINES FOR THE PRELIMINARY SCREENING OF POTENTIAL SITES FOR A NUCLEAR WASTE REPOSITORY Preclosure Guidelines Preclosure Radiological Safety § 960.5-2-3 Meteorology. (a)...

  5. 10 CFR 960.5-2-3 - Meteorology.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... 10 Energy 4 2011-01-01 2011-01-01 false Meteorology. 960.5-2-3 Section 960.5-2-3 Energy DEPARTMENT OF ENERGY GENERAL GUIDELINES FOR THE PRELIMINARY SCREENING OF POTENTIAL SITES FOR A NUCLEAR WASTE REPOSITORY Preclosure Guidelines Preclosure Radiological Safety § 960.5-2-3 Meteorology. (a)...

  6. 10 CFR 960.5-2-3 - Meteorology.

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... 10 Energy 4 2013-01-01 2013-01-01 false Meteorology. 960.5-2-3 Section 960.5-2-3 Energy DEPARTMENT OF ENERGY GENERAL GUIDELINES FOR THE PRELIMINARY SCREENING OF POTENTIAL SITES FOR A NUCLEAR WASTE REPOSITORY Preclosure Guidelines Preclosure Radiological Safety § 960.5-2-3 Meteorology. (a)...

  7. 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.

  8. Aromatic fluorine compounds. I. The synthesis of 2,5- and 3,5-difluorobenzotrifluorides

    USGS Publications Warehouse

    Finger, G.C.; Reed, F.H.

    1944-01-01

    The preparation of 2,5- and 3,5-difluorobenzotrifluoride and some of their intermediates is described. 3,5-Dinitrobenzotrifluoride was prepared from 3-nitrobenzotrifluoride with a fuming nitric-sulfuric acid mixture.

  9. 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

  10. Ti(3+)-, V(2+/3+)-, Cr(2+/3+)-, Mn(2+)-, and Fe(2+)-substituted MOF-5 and redox reactivity in Cr- and Fe-MOF-5.

    PubMed

    Brozek, Carl K; Dincă, Mircea

    2013-08-28

    The metal nodes in metal-organic frameworks (MOFs) are known to act as Lewis acid catalysts, but few reports have explored their ability to mediate reactions that require electron transfer. The unique chemical environments at the nodes should facilitate unusual redox chemistry, but the difficulty in synthesizing MOFs with metal ions in reduced oxidation states has precluded such studies. Herein, we demonstrate that MZn3O(O2C-)6 clusters from Zn4O(1,4-benzenedicarboxylate)3 (MOF-5) serve as hosts for V(2+) and Ti(3+) ions and enable the synthesis of the first MOFs containing these reduced early metal ions, which can be accessed from MOF-5 by postsynthetic ion metathesis (PSIM). Additional MOF-5 analogues featuring Cr(2+), Cr(3+), Mn(2+), and Fe(2+) at the metal nodes can be obtained by similar postsynthetic methods and are reported here for the first time. The inserted metal ions are coordinated within an unusual all-oxygen trigonal ligand field and are accessible to both inner- and outer-sphere oxidants: Cr(2+)- converts into Cr(3+)-substituted MOF-5, while Fe(2+)-MOF-5 activates NO to produce an unusual Fe-nitrosyl complex.

  11. Repumping and spectroscopy of laser-cooled Sr atoms using the (5s5p)3P2-(5s4d)3D2 transition

    NASA Astrophysics Data System (ADS)

    Mickelson, P. G.; Martinez de Escobar, Y. N.; Anzel, P.; De Salvo, B. J.; Nagel, S. B.; Traverso, A. J.; Yan, M.; Killian, T. C.

    2009-12-01

    We describe repumping and spectroscopy of laser-cooled strontium (Sr) atoms using the (5s5p)3P2-(5s4d)3D2 transition. Atom number in a magneto-optical trap is enhanced by driving this transition because Sr atoms that have decayed into the (5s5p)3P2 dark state are repumped back into the (5s2)1S0 ground state. Spectroscopy of 84Sr, 86Sr, 87Sr and 88Sr improves the value of the (5s5p)3P2-(5s4d)3D2 transition frequency and determines the isotope shifts for the transition accurately enough to guide laser-cooling experiments with less abundant isotopes.

  12. 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.

  13. 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.

  14. 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.

  15. 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.

  16. Neutron diffraction study of the antiferromagnetic oxyhalides Sr 3Fe 2O 5Cl 2, Sr 3Fe 2O 5Br 2 and Sr 3FeCoO 5Cl 2

    NASA Astrophysics Data System (ADS)

    Knee, Christopher S.; Field, Marianne A. L.; Weller, Mark T.

    2004-05-01

    The crystal and magnetic structures of the Ruddlesden-Popper related iron oxyhalides, Sr 3Fe 2O 5X 2, X=Cl and Br and the mixed B site material Sr 3FeCoO 5Cl 2 have been studied using neutron powder diffraction. The materials consist of double layers of Fe(Co)O 5 square pyramids separated along the z-direction by SrX rocksalt layers. Neutron powder diffraction data were collected at room temperature and 2 K for Sr 3Fe 2O 5Br 2 and Sr 3FeCoO 5Cl 2, whilst the thermal dependence of both the nuclear structure and the long range magnetic order of Sr 3Fe 2O 5Cl 2 in the range 17 K< T<625 K has been studied, allowing the materials T N éel =590 K to be determined. All three phases adopt G-type antiferromagnetic spin structures, with the moments confined within the xy-plane. The materials possess low temperature moments μ=4.40(4) μB, μ=4.07(6) μB and μ=2.11(4) μB for Sr 3Fe 2O 5Cl 2, Sr 3Fe 2O 5Br 2 and Sr 3FeCoO 5Cl 2, respectively, indicating the presence of high spin iron (III) in all compounds.

  17. 10 CFR 960.3-2-2-5 - Formal site nomination.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 10 Energy 4 2010-01-01 2010-01-01 false Formal site nomination. 960.3-2-2-5 Section 960.3-2-2-5 Energy DEPARTMENT OF ENERGY GENERAL GUIDELINES FOR THE PRELIMINARY SCREENING OF POTENTIAL SITES FOR A NUCLEAR WASTE REPOSITORY Implementation Guidelines § 960.3-2-2-5 Formal site nomination. After the...

  18. 10 CFR 960.3-2-2-5 - Formal site nomination.

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... 10 Energy 4 2013-01-01 2013-01-01 false Formal site nomination. 960.3-2-2-5 Section 960.3-2-2-5 Energy DEPARTMENT OF ENERGY GENERAL GUIDELINES FOR THE PRELIMINARY SCREENING OF POTENTIAL SITES FOR A NUCLEAR WASTE REPOSITORY Implementation Guidelines § 960.3-2-2-5 Formal site nomination. After the...

  19. 10 CFR 960.3-2-2-5 - Formal site nomination.

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... 10 Energy 4 2012-01-01 2012-01-01 false Formal site nomination. 960.3-2-2-5 Section 960.3-2-2-5 Energy DEPARTMENT OF ENERGY GENERAL GUIDELINES FOR THE PRELIMINARY SCREENING OF POTENTIAL SITES FOR A NUCLEAR WASTE REPOSITORY Implementation Guidelines § 960.3-2-2-5 Formal site nomination. After the...

  20. 10 CFR 960.3-2-2-5 - Formal site nomination.

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... 10 Energy 4 2014-01-01 2014-01-01 false Formal site nomination. 960.3-2-2-5 Section 960.3-2-2-5 Energy DEPARTMENT OF ENERGY GENERAL GUIDELINES FOR THE PRELIMINARY SCREENING OF POTENTIAL SITES FOR A NUCLEAR WASTE REPOSITORY Implementation Guidelines § 960.3-2-2-5 Formal site nomination. After the...

  1. 10 CFR 960.3-2-2-5 - Formal site nomination.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... 10 Energy 4 2011-01-01 2011-01-01 false Formal site nomination. 960.3-2-2-5 Section 960.3-2-2-5 Energy DEPARTMENT OF ENERGY GENERAL GUIDELINES FOR THE PRELIMINARY SCREENING OF POTENTIAL SITES FOR A NUCLEAR WASTE REPOSITORY Implementation Guidelines § 960.3-2-2-5 Formal site nomination. After the...

  2. Administration of 3,5-diiodothyronine (3,5-T2) causes central hypothyroidism and stimulates thyroid-sensitive tissues.

    PubMed

    Padron, Alvaro Souto; Neto, Ruy Andrade Louzada; Pantaleão, Thiago Urgal; de Souza dos Santos, Maria Carolina; Araujo, Renata Lopes; de Andrade, Bruno Moulin; da Silva Leandro, Monique; de Castro, João Pedro Saar Werneck; Ferreira, Andrea Claudia Freitas; de Carvalho, Denise Pires

    2014-06-01

    In general, 3,5-diiodothyronine (3,5-T2) increases the resting metabolic rate and oxygen consumption, exerting short-term beneficial metabolic effects on rats subjected to a high-fat diet. Our aim was to evaluate the effects of chronic 3,5-T2 administration on the hypothalamus-pituitary-thyroid axis, body mass gain, adipose tissue mass, and body oxygen consumption in Wistar rats from 3 to 6 months of age. The rats were treated daily with 3,5-T2 (25, 50, or 75 μg/100 g body weight, s.c.) for 90 days between the ages of 3 and 6 months. The administration of 3,5-T2 suppressed thyroid function, reducing not only thyroid iodide uptake but also thyroperoxidase, NADPH oxidase 4 (NOX4), and thyroid type 1 iodothyronine deiodinase (D1 (DIO1)) activities and expression levels, whereas the expression of the TSH receptor and dual oxidase (DUOX) were increased. Serum TSH, 3,3',5-triiodothyronine, and thyroxine were reduced in a 3,5-T2 dose-dependent manner, whereas oxygen consumption increased in these animals, indicating the direct action of 3,5-T2 on this physiological variable. Type 2 deiodinase activity increased in both the hypothalamus and the pituitary, and D1 activities in the liver and kidney were also increased in groups treated with 3,5-T2. Moreover, after 3 months of 3,5-T2 administration, body mass and retroperitoneal fat pad mass were significantly reduced, whereas the heart rate and mass were unchanged. Thus, 3,5-T2 acts as a direct stimulator of energy expenditure and reduces body mass gain; however, TSH suppression may develop secondary to 3,5-T2 administration.

  3. Atomic parameters for the 2{p}^{5}3p\\;{}^{2}{[3/2]}_{2}-2{p}^{5}3s\\;{}^{2}{[3/2]}_{2}^{o} transition of Ne I relevant in nuclear physics

    NASA Astrophysics Data System (ADS)

    Li, Jiguang; Godefroid, Michel; Wang, Jianguo

    2016-06-01

    We calculated the magnetic dipole hyperfine interaction constants and the electric field gradients of 2{p}53p{}2{[3/2]}2 and 2{p}53s{}2[3/2{]}2o levels of Ne I by using the multiconfiguration Dirac–Hartree–Fock method. The electronic factors contributing to the isotope shifts were also estimated for the λ =614.5 {{nm}} transition connecting these two states. Electron correlation and relativistic effects including the Breit interaction were investigated in detail. Combining with recent measurements, we extracted the nuclear quadrupole moment values for 20Ne and 23Ne with a smaller uncertainty than the current available data. Isotope shifts in the 2{p}53p{}2{[3/2]}2-2{p}53s{}2[3/2{]}2o transition based on the present calculated field- and mass-shift parameters are in good agreement with the experimental values. However, the field shifts in this transition are two or three orders of magnitude smaller than the mass shifts, making rather difficult to deduce changes in nuclear-charge mean-square radii. According to our theoretical predictions, we suggest using instead transitions connecting levels arising from the 2p53s configuration to the ground state, for which the normal mass shift and specific mass shift contributions counteract each other, producing relatively small mass shifts that are only one order of magnitude larger than relatively large field shifts, especially for the 2{p}53s{}2[1/2{]}1o-2{p}6{}1{S}0 transition.

  4. Atomic parameters for the 2{p}^{5}3p\\;{}^{2}{[3/2]}_{2}-2{p}^{5}3s\\;{}^{2}{[3/2]}_{2}^{o} transition of Ne I relevant in nuclear physics

    NASA Astrophysics Data System (ADS)

    Li, Jiguang; Godefroid, Michel; Wang, Jianguo

    2016-06-01

    We calculated the magnetic dipole hyperfine interaction constants and the electric field gradients of 2{p}53p{}2{[3/2]}2 and 2{p}53s{}2[3/2{]}2o levels of Ne I by using the multiconfiguration Dirac-Hartree-Fock method. The electronic factors contributing to the isotope shifts were also estimated for the λ =614.5 {{nm}} transition connecting these two states. Electron correlation and relativistic effects including the Breit interaction were investigated in detail. Combining with recent measurements, we extracted the nuclear quadrupole moment values for 20Ne and 23Ne with a smaller uncertainty than the current available data. Isotope shifts in the 2{p}53p{}2{[3/2]}2-2{p}53s{}2[3/2{]}2o transition based on the present calculated field- and mass-shift parameters are in good agreement with the experimental values. However, the field shifts in this transition are two or three orders of magnitude smaller than the mass shifts, making rather difficult to deduce changes in nuclear-charge mean-square radii. According to our theoretical predictions, we suggest using instead transitions connecting levels arising from the 2p53s configuration to the ground state, for which the normal mass shift and specific mass shift contributions counteract each other, producing relatively small mass shifts that are only one order of magnitude larger than relatively large field shifts, especially for the 2{p}53s{}2[1/2{]}1o-2{p}6{}1{S}0 transition.

  5. Fermiology of Ce2 Rh3 Ge5

    NASA Astrophysics Data System (ADS)

    Wartenbe, Mark

    The competition between localized and delocalized f electrons in heavy fermion materials produces a wide variety of interesting physical phenomena. Among these compounds is Ce2Rh3Ge5. This heavy-fermion system undergoes an antiferromagnetic transition below 4K and exhibits an angle dependent magnetic phase transition around 25 tesla. In addition, RF conductivity measurements in pulsed field (65T) have revealed quantum oscillations. Temperature dependence at fixed angle indicates relatively heavy effective masses of values ranging from ~3me on up to ~10me. This indicates that the narrow f-electron density of states is partially hybridized close to the Fermi energy, but also places strict cryogenic constraints upon the measurement (3Helium temperatures are required). Fermi surface calculations have produced complex figures which lend validation to such rich behavior. Presented are updated measurements including magnetization and revised theoretical calculations..

  6. 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.

  7. Michael Reaction of 3-aAryl-2,4-Dicarboethoxy-5-Hydroxy-5-Methylcyclohexanones

    PubMed Central

    El-Ablack, Fawzia Zakaria; Metwally, M. A.; Khalil, A. M.

    2015-01-01

    Summary The reaction of 3-aryl-2,4-dicarboethoxy-5-hydroxy-5-methylcyclohexanones 1with benzalacetone, dibenzalacetone, benzalacetophenone, and 4-benzal-1-phenyl-3-methyl pyrazolone has been investigated to give Michael compounds 2-5. hydrolysis of the dioxo derivative 4 afforded1,5-dicarbonyl derivative 6which On condensation with hydrazine and/or substituted hydrazine and hydroxylamine produced1,2-diazepine and 1,2-oxazepine derivatives 7,8 respectively. Reaction of β-Keto ester 1 with 1,3-diphenylacetone afforded 9. The structures of the hitherto unknown compounds have been confirmed by analytical and spectral data. The newly synthesized compounds have been screened to test their antimicrobial and antifungal activity. PMID:26689538

  8. Inhibition of pancreatic ribonuclease by 2'-5' and 3'-5' oligonucleotides.

    PubMed

    White, M D; Bauer, S; Lapidot, Y

    1977-09-01

    Forty different oligonucleotides were investigated as possible inhibitors of the depolymerizing activity of RNase A. The strongest inhibitors among the diribonucleoside 2'-5' mono- phosphates were: G2'-5'G, C2'-5'G and U2'-5'G, and among the diribonucleoside 3'-5' monophosphates: ApU, ApC and GpU. Of the eight trinucleotides investigated, ApApUp, ApApCp and ApGpUp were the strongest inhibitors. All four dinucleotides studied (ApUp, ApCp, GpUp and GpCp) were very strong inhibitors, ApUp being the strongest one. The results show that the nature of the various bases in the oligonucleotide has an effect on the degree of inhibition, and that the 3' phosphomonoester group increases the binding of the oligonucleotide to RNase A. These inhibitors can be used in physicochemical and biochemical studies of ribonuclease.

  9. 2-(2-Chloro-phen-yl)-5-methyl-1,3-dioxane-5-carboxylic acid.

    PubMed

    Jia, Guo-Kai; Yuan, Lin; Zhang, Min; Yuan, Xian-You

    2012-07-01

    In the title compound, C(12)H(13)ClO(4), the 1,3-dioxane ring adopts a chair conformation and the 2-chloro-benzene and methyl substituents occupy equatorial sites. The carboxyl group is in an axial inclination. In the crystal, carb-oxy-lic acid inversion dimers linked by pairs of O-H⋯O hydrogen bonds generate R(2) (2)(8) loops. PMID:22807863

  10. Spectral Properties of Clouds from 2.5 microto 3.5 micro.

    PubMed

    Blau, H H; Espinola, R P

    1968-10-01

    On the basis of simple models, the observed spectral reflectance properties of sunlit high altitude clouds in the 2.5-3.5-micro region are related, in decreasing order of importance, to the scattering properties of water droplets and ice crystals, absorption by ir active gases entrained within the cloud, and atmospheric transmission over the sun-cloud path.

  11. 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

  12. 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

  13. 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.

  14. Photoexcitation and photoionization from the 2p53p[5/2]2,3 levels in neon

    NASA Astrophysics Data System (ADS)

    Baig, M. A.; Bokhari, I. A.; Rafiq, M.; Kalyar, M. A.; Hussian, T.; Ali, Raheel; Piracha, N. K.

    2011-07-01

    We present measurements of the excitation spectra from the 2p53p [5/2]3,2 levels in neon using two-step laser excitation and ionization in conjunction with an optogalvanic detection in dc and rf discharge cells. The 2p53p [5/2]3,2 intermediate levels have been approached via the collisionally populated 2p53s [3/2]2 metastable level. The Rydberg series 2p5(2P3/2)nd [7/2]4 (12 ⩽ n ⩽ 44), 2p5(2P3/2)ns [3/2]2 (13 ⩽ n ⩽ 35) and the parity forbidden transitions 2p5(2P3/2)np [5/2]3 (13 ⩽ n ⩽ 19) have been observed from the 2p53p [5/2]3 level, whereas the 2p5(2P3/2)nd [7/2]3 (12 ⩽ n ⩽ 44), 2p5(2P3/2)ns [3/2]2 (13 ⩽ n ⩽ 35), and 2p5(2P1/2)nd' [5/2]3 (9 ⩽ n ⩽ 12) Rydberg series have been observed from the 2p53p[5/2]2 level in accordance with the ΔJ = ΔK = ± 1 selection rules. The photoionization cross sections from the 2p53p [5/2]3 intermediate level have been measured at eight ionizing laser wavelengths (399, 395, 390, 385, 380, 370, 364, and 355 nm) and that from the 2p53p [5/2]2 level at 401.8 nm. These measurements are in excellent agreement with the experimental values reported in the literature, while the experimental data lie much below the theoretically calculated photoionization cross sections curve.

  15. 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

  16. 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.

  17. 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.

  18. Effects of humidity and [NO3]/[N2O5] ratio on the heterogeneous reaction of fluoranthene and pyrene with N2O5/NO3/NO2.

    PubMed

    Zhang, Peng; Sun, Wanqi; Li, Nana; Wang, Youfeng; Shu, Jinian; Yang, Bo; Dong, Liang

    2014-11-18

    Atmospheric 2-nitrofluoranthene (2-NFL) and 2-nitropyrene (2-NPY) were two important nitro-polycyclic aromatic hydrocarbons (NPAHs). Especially, 2-NFL was recognized to be the most abundant particle-associated NPAH (Ramdahl et al., 1986). In previous studies, these two products were observed in the gas-phase reaction between N2O5/NO3/NO2 and their parent polycyclic aromatic hydrocarbons (PAHs), while the heterogeneous reaction generated other nitro-PAH isomers (1, 3, 7, 8-NFL and 1-NPY) (Atkinson et al. 1990). To clarify the possible reasons for this difference, the heterogeneous reactions of suspended fluoranthene (FL) and pyrene (PY) particles under different relative humidity (RH; 0.5%-43%) and [NO3]/[N2O5] ratios were carried out. Under low humidity (0.5% RH) or a relatively high ratio of [NO3]/[N2O5], 2-NFL and 2-NPY were observed as the major nitro-FL isomers for the first time in the heterogeneous reaction. Decreasing the humidity or increasing the [NO3]/[N2O5] ratio in the reaction essentially increases the concentration radio of [NO3(g)]/[NO2(+)(aq)] on the particle surface (NO2(+) is derived from the ionization of N2O5). Thus, it can be concluded that under different atmospheric conditions, the change of [NO3(g)]/[NO2(+)(aq)] in the particle surface has an influence on the product distribution of FL and PY in the atmosphere. The experimental results provide evidence for the heterogeneous formations of particle-bound 2-NFL and 2-NPY. However, relative to the gas-phase formation, they will be negligible in the real atmosphere. 2-NFL and 2-NPY observed in the ambient particles should mainly derive from deposition of gas-phase reactions. Additionally, this study also clarifies the reason for different nitro-PAHs isomers observed between gas and particulate reactions.

  19. 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.

  20. Formation of α-SF5-Enolate Enables Preparation of 3-SF5-Quinolin-2-ones, 3-SF5-Quinolines, and 3-SF5-Pyridin-2-ones: Evaluation of their Physicochemical Properties.

    PubMed

    Joliton, Adrien; Plancher, Jean-Marc; Carreira, Erick M

    2016-02-01

    This study describes, for the first time, the generation of a SF5 -substituted ester enolate from benzyl SF5 -acetate under soft enolization conditions, which in turn participates in aldol addition reactions in high yield. The reaction was applied in the synthesis of 3-SF5 -quinolin-2-ones, 3-SF5 -quinolines, and 3-SF5 -pyridin-2-ones, none of which have previously been reported. To provide guidelines for their use in drug discovery, the physicochemical properties of these building blocks were determined and compared with those of their CF3 - and t-Bu-analogues. PMID:26732047

  1. Chiral 2 + 3 Keto-Enamine Pseudocyclophanes Derived from 1,3,5-Triformylphloroglucinol.

    PubMed

    Kieryk, Przemysław; Janczak, Jan; Panek, Jarosław; Miklitz, Marcin; Lisowski, Jerzy

    2016-01-01

    The reactions of 1,3,5-triformylphloroglucinol with (1R,2R)-1,2-diaminocyclohexane, (1R,2R)-1,2-diphenylethylenediamine, or (R)-2,2'-diamino-1,1'-binaphthyl result in the formation of enantiopure [2 + 3] keto-enamine condensation products, in contrast to analogous reactions of 1,3,5-triformylbenzene, where [4 + 6] Schiff base cages are formed. The X-ray crystal structure of the diaminocyclohexane 2 + 3 derivative as well as modeled structures of other compounds of this type show cyclophane-like molecules with close contact between the phloroglucinol rings. Density Functional Theory (DFT) calculations confirm that there is a sizable π-π interaction between these rings influencing the conformation of these molecules. PMID:26653342

  2. Conforming the measured lifetimes of the 5 d 2D3 /2 ,5 /2 states in Cs with theory

    NASA Astrophysics Data System (ADS)

    Sahoo, B. K.

    2016-02-01

    We find very good agreement between our theoretically evaluated lifetimes of the 5 d 2D3 /2 and 5 d 2D5 /2 states of Cs with the experimental values reported by DiBerardino et al. [Phys. Rev. A 57, 4204 (1998), 10.1103/PhysRevA.57.4204], which were demonstrated to disagree with an earlier rigorous theoretical study [Safronova and Clark, Phys. Rev. A 69, 040501(R) (2004), 10.1103/PhysRevA.69.040501] and with the other available precise measurement [Hoeling et al., Opt. Lett. 21, 74 (1996), 10.1364/OL.21.000074]. In this work, we carry out calculations of the radiative transition matrix elements using many variants of relativistic many-body methods, mainly in the coupled-cluster theory framework, and analyze the propagation of electron correlation effects to elucidate their roles in accurate evaluations of the matrix elements. We also demonstrate contributions explicitly from Dirac-Coulomb interactions, frequency-independent Breit interaction, and lower order quantum electrodynamics effects. Uncertainties in these matrix elements due to different possible sources of errors are estimated. By combining our calculated radiative matrix elements with the experimental values of the transition wavelengths, we obtain the transition probabilities due to both the allowed and the lower order forbidden channels. Adding these quantities together, the lifetimes of the above two states are determined precisely and plausible reasons for the reported inconsistencies between the earlier theoretical calculations and the experimental results are pointed out.

  3. Theoretical study on the HIV-1 integrase inhibitor 1-(5-chloroindol-3-yl)-3-hydroxy-3-(2 H-tetrazol-5-yl)-propenone (5CITEP)

    NASA Astrophysics Data System (ADS)

    Nunthaboot, Nadtanet; Pianwanit, Somsak; Parasuk, Vudhichai; Kokpol, Sirirat; Wolschann, Peter

    2007-11-01

    1-(5-Chloroindol-3-yl)-3-hydroxy-3-(2 H-tetrazol-5-yl)-propenone (5CITEP) is an inhibitor of the HIV-1 integrase (IN). Theoretical studies were performed on the interaction of this inhibitor with surrounding amino acids. Density functional theory (DFT) calculations were conducted to identify the protonation state of HIV-1 integrase (IN), in particular, residues Lys156 and Lys159 and 5CITEP inhibitor. The results indicate that the both lysine residues are in protonated forms while 5CITEP is in de-protonated form. The binding energy of 5CITEP and its six surrounding amino acids, i.e., Thr66, Gln148, Glu152, Asn155, Lys156, and Lys159 is -41.33 kcal/mol. In addition, conformation analysis of 5CITEP was carried out to determine conformational minima of this compound. The calculations reveal that the lowest energy conformation of 5CITEP is close to that of X-ray conformation, as evidenced by energy difference of 1.5 kcal/mol only.

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

    NASA Technical Reports Server (NTRS)

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

    1995-01-01

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

  5. Acetone Sensing with In2O3-Coated Nb2O5 Nanorod Sensors.

    PubMed

    Park, Sunghoon; Kim, Soohyun; Jung, Jihwan; Lee, Chongmu

    2016-03-01

    Nb2O5-core/In2O3-shell nanorods were synthesized by thermal oxidation of Nb foil followed by sputter deposition of In2O3. The 1D nanostructures exhibited a rod-like morphology with widths and lengths ranging from 20 to 70 nm and 10 to 20 /jm, respectively. The sensing properties of Nb2O5-core/In2O3-shell nanorod sensors toward acetone gas were examined. The pristine Nb2O5 nanorods showed responses ranging from -121 to -253% to CH3COCH3 concentrations of 200-1,000 ppm. In contrast, Nb2O5-core/In2O3-shell nanorods showed responses ranging from -167 to -563% over the same concentration range. These responses are comparable or superior to other metal oxide semiconductor gas sensors in the literature. The underlying mechanism of the enhanced sensing properties of Nb2O5-core/In2O3-shell nanorods toward CH3COCH3 is also discussed.

  6. Fragrance material review on 3-methyl-5-(2,2,3-trimethyl-3-cyclopenten-1-yl)pent-3-en-2-one.

    PubMed

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

    2013-12-01

    A toxicologic and dermatologic review of 3-methyl-5-(2,2,3-trimethyl-3-cyclopenten-1-yl)pent-3-en-2-one when used as a fragrance ingredient is presented. 3-Methyl-5-(2,2,3-trimethyl-3-cyclopenten-1-yl)pent-3-en-2-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 3-methyl-5-(2,2,3-trimethyl-3-cyclopenten-1-yl)pent-3-en-2-one were evaluated then summarized and includes physical properties, acute toxicity, skin irritation, mucous membrane (eye) irritation, sensitization, phototoxicity, photoallergy, 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.

  7. 5-Iodo-3-phenyl-2,1-benzoxazole.

    PubMed

    Teslenko, Yuriy; Matiychuk, Vasyl S; Kinzhybalo, Vasyl; Lis, Tadeusz; Obushak, Mykola D

    2013-04-01

    The title compound, C13H8INO, was prepared by a condensation reaction of 4-nitro-benzene with phenyl-acetonitrile in NaOH-ethanol solution. There are two independent mol-ecules in the asymmetric unit, in which the dihedral angles between the benzene ring and the benzoisoxazole unit are 4.2 (3) and 4.1 (3)°. The crystal packing is governed by C-H⋯N, C-I⋯π and C-I⋯O inter-actions.

  8. Molecular weight dependent charge carrier mobility in poly(3,3' '-dioctyl-2,2':5',2' '-terthiophene).

    PubMed

    Verilhac, Jean-Marie; Pokrop, Rafal; LeBlevennec, Gilles; Kulszewicz-Bajer, Irena; Buga, Katarzyna; Zagorska, Malgorzata; Sadki, Said; Pron, Adam

    2006-07-13

    Poly(3,3' '-dioctyl-2,2':5',2' '-terthiophene), a polymer recently used for the fabrication of organic field effect transistors, has been fractionated into five fractions distinctly differing in their molecular weights (Mn), with the goal of determining the influence of the degree of polymerization (DPn) on its principal physicochemical parameters. It has been demonstrated that within the Mn range studied (from 1.5 kDa to 10.5 kDa by SEC), corresponding to DPn from 10 to 38, the polymer band gap steadily decreases with growing molecular weight, which is clearly manifested by an increasing bathochromic shift of the band originating from the pi-pi* transition. The same trend is observed for the HOMO level, determined from the onset of the p-doping in cyclic voltammetry, which shifts from -5.10 eV to -4.90 eV for the lowest and the highest molecular weight fractions, respectively. The most pronounced influence of DPn has been found for the charge carriers' mobility-one of the most important parameters of field effect transistors (FETs) fabricated from this polymer. A fourfold increase in DPn results in an increase of the carriers' mobility by more than 3 orders of magnitude. Comparison of these results with those obtained for fractionated regioregular poly(3-hexylthiophene) shows a strikingly similar behavior of both polymers with respect to the molecular weight.

  9. 40 CFR 721.9790 - Benzenesulfonic acid, 2,2′-(1,2-ethenediyl)bis[5-[[4-[bis(2-hydroxypropyl) amino]- 6-[(3...

    Code of Federal Regulations, 2011 CFR

    2011-07-01

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

  10. 40 CFR 721.9790 - Benzenesulfonic acid, 2,2′-(1,2-ethenediyl)bis[5-[[4-[bis(2-hydroxypropyl) amino]- 6-[(3...

    Code of Federal Regulations, 2014 CFR

    2014-07-01

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

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

    Code of Federal Regulations, 2010 CFR

    2010-07-01

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

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

    Code of Federal Regulations, 2012 CFR

    2012-07-01

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

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

    Code of Federal Regulations, 2013 CFR

    2013-07-01

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

  14. Photoionization from the 5p {sup 2}P{sub 3/2} state of rubidium

    SciTech Connect

    Nadeem, Ali; Haq, S. U.

    2011-06-15

    We report two-step photoionization studies from the 5p {sup 2}P{sub 3/2} excited state of rubidium using two dye lasers simultaneously pumped by a common Nd:YAG laser in conjunction with a thermionic diode ion detector. The photoionization cross section at the first ionization threshold is measured as 18.8 {+-} 3 Mb and at excess energies of 0.013, 0.106, 0.229, and 0.329 eV is measured as 15, 13.6, 12.6, and 12.5 Mb, respectively. The measured value of the photoionization cross section at the threshold is used to calibrate the oscillator strengths of the 5p {sup 2}P{sub 3/2}{yields}nd {sup 2}D{sub 5/2} (22 {<=}n{<=} 52) Rydberg transitions.

  15. Optical pump-probe processes in Nd 3+ doped KPb2Br5, RbPb2Br5, and KPb2CI5

    SciTech Connect

    Rademaker, K; Huber, G; Payne, S A; Osiac, E; Isaenko, L I

    2004-10-28

    Recently, laser activity has been achieved in the low phonon energy, moisture-resistant bromide host crystals, neodymium-doped potassium lead bromide (Nd{sup 3+}:KPb{sub 2}Br{sub 5}) and rubidium lead bromide (Nd{sup 3+}:RbPb{sub 2}Br{sub 5}). Laser activity at 1.07 {micro}m was observed for both crystalline materials. Laser operation at the new wavelengths 1.18 {micro}m and 0.97 {micro}m resulting from the {sup 4}F{sub 5/2}+{sup 2}H{sub 9/2} {yields} {sup 4}I{sub J} transitions (J=13/2 and 11/2) in Nd:RPB was achieved for the first time in a solid state laser material. In this paper we present cw pump-probe spectra in order to discuss excited state absorption, reabsorption processes due to the long lived lower laser levels as well as possible depopulation mechanisms feasible for more efficient laser operation in these crystals. The bromides will be compared with potassium lead chloride (Nd{sup 3+}:KPb{sub 2}Cl{sub 5}).

  16. (5E)-1-Benzyl-5-(3,3,3-tri­chloro-2-oxo­propyl­idene)pyrrolidin-2-one

    PubMed Central

    Fabiani Claro Flores, Alex; Correia Flores, Darlene; Rosa de Menezes Vicenti, Juliano; Pizzuti, Lucas; Teixeira Campos, Patrick

    2014-01-01

    In the crystal structure of the title compound, C14H12Cl3NO2, no classical hydrogen-bonding inter­actions are observed. The methyl­ene fragments of the benzyl groups participate in non-classic hydrogen-bond inter­actions with the carbonyl O atoms of neighboring mol­ecules, generating co-operative centrosymmetric dimers with R 5 5(10) ring motifs. The overall mol­ecular arrangement in the unit cell seems to be highly influenced by secondary non-covalent weak C—Cl⋯π [Cl⋯Cg(phenyl ring) = 3.732 (2) Å] and C—O⋯π [O⋯Cg(pyrrolidine ring) = 2.985 (2) Å] contacts. PMID:24940220

  17. (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}.

  18. The discovery of 2-hydroxymethyl-3-(3-methylbutyl)-5-methylpyrazine: a semiochemical in orchid pollination.

    PubMed

    Bohman, Björn; Jeffares, Lynne; Flematti, Gavin; Phillips, Ryan D; Dixon, Kingsley W; Peakall, Rod; Barrow, Russell A

    2012-05-18

    Drakaea livida (Orchidaceae) is pollinated by sexual deception of the wasp Zaspilothynnus nigripes (Thynnidae). It is shown that the orchid emits the same compound, 2-hydroxymethyl-3-(3-methylbutyl)-5-methylpyrazine, that females emit when calling for mates. This novel pyrazine was isolated and identified by GC-EAD and GC-MS and confirmed by synthesis. This compound may represent the first known case of pyrazines as sex pheromones in Hymenoptera.

  19. Interstellar dust spectra between 2. 5 and 3. 3. mu. m: A search for hydrated silicates

    SciTech Connect

    Knacke, R.F.; Puetter, R.C.; Erickson, E.; McCorkle, S.

    1985-09-01

    Spectra in the 2.5--3.3 ..mu..m wavelength region of VI Cyg 12, AFGL 2205, and AFGL 2885 were obtained in a search for bound water, hydroxyl groups, and hydrated minerals in interstellar dust. No new absorption bands were found. Comparison of expected strengths of bands of serpentine and chlorite-like minerals with the data suggests that less than 25% and 50%, respectively, of the silicate in the grains is composed of these materials.

  20. Interstellar dust spectra between 2. 5 and 3. 3 microns - a search for hydrated silicates

    SciTech Connect

    Knacke, R.F.; Mccorkle, S.; Puetter, R.C.; Erickson, E.

    1985-09-01

    Spectra in the 2.5-3.3 micron wavelength region of VI Cyg 12, AFGL 2205, and AFGL 2885 were obtained in a search for bound water, hydroxyl groups, and hydrated minerals in interstellar dust. No new absorption bands were found. Comparison of expected strengths of bands of serpentine and chlorite-like minerals with the data suggests that less than 25 percent and 50 percent, respectively, of the silicate in the grains is composed of these materials. 22 references.

  1. Discovery of 5-(5,5-Dimethylbutenolide-3-ethylidene)-2-amino-imidazolinone Derivatives as Fungicidal Agents.

    PubMed

    Tang, Bo; Yang, Mingyan; Zhao, Yu; Kong, Lingqing; Wang, Weiwei; Wang, Mingan

    2015-01-01

    The novel fungicidal agents 5-(5,5-dimethylbutenolide-3-ethylidene)-2-amino-imidazolinone derivatives, were designed and synthesized in moderate to excellent yields in four steps by αa-hydroxyketone and diketene as raw materials and characterized by HR-ESI-MS and 1H-NMR. The preliminary bioassay showed that some of these compounds, such as 4a, 4e and 5g exhibit 94.9%, 92.8% and 81.4% inhibition rates against Sclerotinia scleotiorum at the concentration of 50 µg/mL, respectively. The EC50 values of compounds 4e and 4i were 4.14 and 3.27 µM against Alternaria Solani, and 5g had EC50 value of 3.23 µM against S. scleotiorum. Compounds 4d and 4g displayed 98.0% and 97.8% control of spore germination against Botrytis cinerea at the concentration of 100 µg/mL, respectively. PMID:26225953

  2. Thermal Decomposition of 2(3H) and 2(5H) Furanones: Theoretical Aspects.

    PubMed

    Würmel, Judith; Simmie, John M; Losty, Michelle M; McKenna, Cathal D

    2015-07-01

    The thermal decomposition reactions of 2(3H) and 2(5H) furanones and their methyl derivatives are explored. Theoretical calculations of the barriers, reaction enthalpies, and the properties of these and intermediate species are reported using the composite model chemistry CBS-QB3 and also the functional M06-2X allied to the 6-311++G(d,p) basis set. Thus, the bond dissociation enthalpies, ionization energies, and unimolecular chemical kinetic rate constants in the high-pressure limit were computed. We show that flow reactor experiments that intimated that heating the 2(3H) furanone converts it to the isomeric 2(5H) furanone occurs via a 1 → 2 H-transfer reaction to an open ring ketenoic aldehyde. The latter can then ring close to the other isomeric structure. The final products acrolein and carbon monoxide are only formed from 2(3H), and acrolein will further decompose to ethylene and CO. Comparable channels explain the interconversion of 5-methyl-2(3H) furanone to its 2(5H) isomer and to the formation of methyl vinyl ketone and CO. The influence of the methyl group at other positions on the ring is hardly of significance except in the case of 5-methyl-2(5H) furanone where a hydrogen atom transfer from the methyl group leads to the formation of a doubly unsaturated carboxylic compound, 2,4-pentadienoic acid. Studies of the UV photolysis of the parent compounds in both low-temperature inert argon matrices and in solution are broadly in accord with the thermal findings insofar as product formation is concerned and with our theoretical calculations. The dominant features of the early decomposition chemistry of these compounds are simple hydrogen transfer and simultaneous ring opening reactions, which do however result in some quite unusual species.

  3. Superconductivity versus structural phase transition in the closely related Bi2Rh3.5S2 and Bi2Rh3S2

    DOE PAGES

    Kaluarachchi, Udhara S.; Xie, Weiwei; Lin, Qisheng; Taufour, Valentin; Bud'ko, Sergey L.; Miller, Gordon J.; Canfield, Paul C.

    2015-05-19

    Single crystals of Bi2Rh3S2 and Bi2Rh3.5S2 were synthesized by solution growth, and the crystal structures and thermodynamic and transport properties of both compounds were studied. In the case of Bi2Rh3S2, a structural first-order transition at around 165 K is identified by single-crystal diffraction experiments, with clear signatures visible in resistivity, magnetization, and specific heat data. No superconducting transition for Bi2Rh3S2 was observed down to 0.5 K. In contrast, no structural phase transition at high temperature was observed for Bi2Rh3.5S2; however, bulk superconductivity with a critical temperature, Tc ≈ 1.7 K, was observed. The Sommerfeld coefficient γ and the Debye temperaturemore » (ΘD) were found to be 9.41 mJ mol–1K–2 and 209 K, respectively, for Bi2Rh3S2, and 22 mJ mol–1K–2 and 196 K, respectively, for Bi2Rh3.5S2. As a result, the study of the specific heat in the superconducting state of Bi2Rh3.5S2 suggests that Bi2Rh3.5S2 is a weakly coupled, BCS superconductor.« less

  4. 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.

  5. Study of the Rabi splitting at the 5P{sub 3/2} {yields} 5D{sub 5/2,3/2} transitions in the {sup 87}Rb atom upon cascade excitation in a magnetooptical trap

    SciTech Connect

    Akimov, A V; Tereshchenko, E O; Snigirev, S A; Samokotin, A Yu; Sokolov, A V; Sorokin, Vadim N

    2010-02-28

    The level splitting appearing upon cascade excitation of the 5D{sub 5/2} and 5D{sub 3/2} levels of the {sup 87}Rb atom in a magnetooptical trap is studied experimentally. The 5S{sub 5/2} and 5P{sub 3/2} levels are coupled by a cooling laser field, the Rabi frequency being comparable with the rate of spontaneous decay of the 5P{sub 3/2} level. The experimental spectral profiles are compared with a theoretical model. (laser spectroscopy)

  6. Influence of human saliva on odorant concentrations. 2. aldehydes, alcohols, 3-alkyl-2-methoxypyrazines, methoxyphenols, and 3-hydroxy-4,5-dimethyl-2(5H)-furanone.

    PubMed

    Buettner, Andrea

    2002-11-20

    The influence of human whole saliva on selected alcohols, aldehydes, 3-alkyl-2-methoxypyrazines, and phenols in food-relevant concentrations was investigated. At pH 7.5-8 it was found that the alcohols, methoxyphenols, methoxypyrazines, and 3-hydroxy-4,5-dimethyl-2(5H)-furanone remained unmodified by saliva, whereas aldehydes were reduced to their corresponding alcohols. Generally, the processes were found to be dependent on the salivary activity of the panelists as well as on the concentration of the applied odorants. Reduction of the aldehydes did not occur after thermal treatment of the saliva. These investigations are aimed at finding an explanation for longer lasting aftertaste in humans, as it is induced by some odor-active compounds after the consumption of food materials.

  7. 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.

  8. 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.

  9. Impedance spectroscopy of V2O5-Bi2O3-BaTiO3 glass-ceramics

    NASA Astrophysics Data System (ADS)

    Al-syadi, Aref M.; Yousef, El Sayed; El-Desoky, M. M.; Al-Assiri, M. S.

    2013-12-01

    The glasses within composition as: (80 - x)V2O5/20Bi2O3/xBaTiO3 with x = 2.5, 5, 7.5 and 10 mol% have been prepared. The glass transition (Tg) increases with increasing BaTiO3 content. Synthesized glasses ceramic containing BaTi4O9, Ba3TiV4O15 nanoparticles of the order of 25-35 nm and 30-46 nm, respectively were estimated using XRD. The dielectric properties over wide ranges of frequencies and temperatures were investigated as a function of BaTiO3 content by impedance spectroscopy measurements. The hopping frequency, ωh, dielectric constant, ɛ', activation energies for the DC conduction, Eσ, the relaxation process, Ec, and stretched exponential parameter β of the glasses samples have been estimated. The, ωh,β, decrease from 51.63 to 0.31 × 106 (s-1), 0.84 to 0.79 with increasing BaTiO3 respectively. Otherwise, the Eσ, increase from 0.279 to 0.306 eV with increasing BaTiO3. The value of dielectric constant equal 9.5·103 for the 2.5BaTiO3/77.5V2O5/20Bi2O3 glasses-ceramic at 330 K for 1 KHz which is ten times larger than that of same glasses composition. Finally the relaxation properties of the investigated glasses are presented in the electric modulus formalism, where the relaxation time and the respective activation energy were determined.

  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, 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......

  11. Comparative spectroscopic, calorimetric, and computational studies of nucleic acid complexes with 2',5"-versus 3',5"-phosphodiester linkages.

    PubMed Central

    Jin, R; Chapman, W H; Srinivasan, A R; Olson, W K; Breslow, R; Breslauer, K J

    1993-01-01

    We have used a combination of spectroscopic, calorimetric, and computational techniques to characterize the properties of nucleic acid complexes with 2',5''- and 3',5''-phosphodiester linkages. Specifically, we have compared the properties of complexes formed by the association of 3',5'' single-stranded 16-mers of adenylic acid (A16) and thymidylic acid (T16) with the complexes formed by the corresponding single-stranded 16-mers with 2',5''-phosphodiester linkages (A*16 and T*16). Our results reveal the following differential features: (i) the 3',5'' strands form either a duplex or a triplex, depending on the sodium ion concentration, whereas the 2',5'' strands form either a triplex or no complex at all; (ii) the 2',5'' and 3',5'' triplexes exhibit significantly different CD spectra, suggesting that the two triplex states are conformationally nonequivalent; (iii) the 2',5'' triplex has a lower charge density than the 3',5'' triplex; (iv) the thermal stability of the 3',5'' triplex, as expected, is concentration dependent, whereas the thermal stability of the 2',5'' triplex is concentration independent; (v) relative to their component single strands, the 2',5'' triplex is thermodynamically much less stable than the 3',5'' triplex, despite being thermally more stable; (vi) the reduced thermodynamic stability of the 2',5'' triplex relative to the 3',5'' triplex is overwhelmingly enthalpic in origin. In the aggregate, our results reveal and characterize significant differences in the properties of complexes formed by the association of strands with identical base sequences but different phosphodiester linkages. We describe a structural model that is consistent with many of the differential properties observed. We also speculate on how these differential properties may have provided an evolutionary advantage for 3',5'' linkages and how the properties of 2',5'' complexes might be exploited in antisense strategies. Images Fig. 3 PMID:8248146

  12. Process for the preparation of halogenated 3,3-dimethyl-5-hexen-2-ones

    SciTech Connect

    Chou, M.S.; Wohltman, K.W.

    1986-07-22

    A process is described for the production of hydroperoxides comprising the steps of: adding an oxygen-containing gas to a feed hydrocarbon selected from the group consisting cumene, ethylbenzene, isobutane and cyclohexane in the presence of a promoter ketone selected from the group consisting of benzophenone, ortho-(NO/sub 2/)(C/sub 6/H/sub 4/)/sub 2/C==O, (meta-(NO/sub 2/)(C/sub 6/H/sub 4/)/sub 2/C==O, (C/sub 6/F/sub 5/)/sub 2/C==O and (C/sub 6/F/sub 3/)/sub 2/C==O which ketone results in a reaction rate to a corresponding hydroperoxide higher than the reaction rate occurring with acetophenone upon hydrocarbon at the same conditions, at a temperature between 100 and 200/sup 0/C to produce a corresponding hydroperoxide product, and recovering the corresponding hydroperoxide product.

  13. Cell nucleus directed 2,3,5-triiodobenzoic acid conjugates.

    PubMed

    Sturzu, Alexander; Vogel, Ulrich; Gharabaghi, Alireza; Beck, Alexander; Kalbacher, Hubert; Echner, Hartmut; Heckl, Stefan

    2009-07-01

    Triiodobenzoic acid (TIBA) represents the core structure of most clinically used contrast agents for computed tomography and other X-ray procedures. To construct an intracellular radiopaque contrast agent, TIBA was coupled to various different positively and negatively charged fluorescein iothiocyanate (FITC)-labelled peptides. TIBA coupled to the SV40 T Antigen nuclear localization sequence (NLS) stained 80% of human glioma cells and caused cell death. This occurred with C- or N-terminal binding of TIBA and with the correct or mutant NLS. No cell death and only small numbers of stained cells (below 3 %) were observed after incubation with NLS conjugates lacking TIBA or after incubation with TIBA-conjugates containing a negatively charged polyglutamic acid stretch. TIBA-conjugates containing the Antennapedia-derived cell-penetrating peptide penetratin were only nuclearly taken up when TIBA and FITC were coupled to lysines outside the 16-amino acid peptide sequence. The study shows that intracellular TIBA may have potential as a chemotherapeutic agent rather than a contrast agent.

  14. ( sup 3 H)-DOB(4-bromo-2,5-dimethoxyphenylisopropylamine) and ( sup 3 H) ketanserin label two affinity states of the cloned human 5-hydroxytryptamine2 receptor

    SciTech Connect

    Branchek, T.; Adham, N.; Macchi, M.; Kao, H.T.; Hartig, P.R. )

    1990-11-01

    The binding properties of the 5-hydroxytryptamine2 (5-HT2) receptor have been the subject of much interest and debate in recent years. The hallucinogenic amphetamine derivative 4-bromo-2,5-dimethoxyphenylisopropylamine (DOB) has been shown to bind to a small number of binding sites with properties very similar to (3H)ketanserin-labeled 5-HT2 receptors, but with much higher agonist affinities. Some researchers have interpreted this as evidence for the existence of a new subtype of 5-HT2 receptor (termed 5-HT2A), whereas others have interpreted these data as indicative of agonist high affinity and agonist low affinity states for the 5-HT2 receptor. In this investigation, a cDNA clone encoding the serotonin 5-HT2 receptor was transiently transfected into monkey kidney Cos-7 cells and stably transfected into mouse fibroblast L-M(TK-) cells. In both systems, expression of this single serotonin receptor cDNA led to the appearance of both (3H)DOB and (3H)ketanserin binding sites with properties that matched their binding characteristics in mammalian brain homogenates. Addition of guanosine 5'-(beta, gamma-imido) triphosphate (Gpp(NH)p) to this system caused a rightward shift and steepening of agonist competition curves for (3H) ketanserin binding, converting a two-site binding curve to a single low affinity binding state. Gpp(NH)p addition also caused a 50% decrease in the number of high affinity (3H)DOB binding sites, with no change in the dissociation constant of the remaining high affinity states. These data on a single human 5-HT2 receptor cDNA expressed in two different transfection host cells indicate that (3H)DOB and (3H)ketanserin binding reside on the same gene product, apparently interacting with agonist and antagonist conformations of a single human 5-HT2 receptor protein.

  15. Rotational Spectrum and Large Amplitude Motions of 3,4-, 2,5- and 3,5-DIMETHYL-BENZALDEHYDE

    NASA Astrophysics Data System (ADS)

    Kleiner, I.; Tudorie, M.; Jahn, M.; Grabow, J.-U.; Goubet, M.

    2012-06-01

    The microwave spectra of the 3,4-, 2,5- and 3,5-Dimethyl-Benzaldehyde (DMBA) molecules have been recorded for the first time in the 2-26.5 GHz frequency range, using the COBRA-FTMW spectrometer in Hannover, with an instrumental uncertainty of 0.5 kHz for unblended lines. The experimental assignments and fits are supplemented by ab initio quantum chemical calculations,conformational energy landscape, and dipole moment components. The analysis of the spectra for the three isomers are in progress. The latest results, including spectroscopic constants and large amplitude motion parameters, will be presented. This investigation follows the study of the spectra of the 4-Methyl-Benzaldehyde molecule. The DMBA isomers belong to a similar series of molecules formally obtained by adding a second methyl group at the aromatic ring. These molecules serve as prototype systems for the development of the theoretical model of asymmetric top molecules having Cs symmetry while containing two inequivalent methyl tops (C3v), exhibiting different barrier heights and coupling terms to methyl internal rotation. Thus, the DMBA isomers represent benchmark species for testing the two-top internal rotors BELGI program written recently. Supported by the ANR-08-BLAN-0054 contract (France), the Deutsche Forschungsgemeinschaft, and the Land Niedersachsen (Germany). H. Saal, W. Caminati, I. Kleiner, A. R. Hight-Walker, J. T. Hougen, J.-U. Grabow, to be published. M. Tudorie, I. Kleiner, J. T. Hougen, S. Melandri, L. W. Sutikdja, W. Stahl, J. Mol. Spectrosc., 269 (2011), 211-225

  16. 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,...

  17. 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,...

  18. 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,...

  19. 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,...

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

    PubMed

    Gaertner, Stefanie; Korber, Nikolaus

    2011-05-01

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

  1. Synthesis, structure and magnetic properties of new phosphates K 2Mn 0.5Ti 1.5(PO 4) 3 and K 2Co 0.5Ti 1.5(PO 4) 3 with the langbeinite structure

    NASA Astrophysics Data System (ADS)

    Ogorodnyk, Ivan V.; Zatovsky, Igor V.; Slobodyanik, Nikolay S.; Baumer, Vyacheslav N.; Shishkin, Oleg V.

    2006-11-01

    New complex phosphates of the general formula K 2M0.5Ti 1.5(PO 4) 3 ( M=Mn, Co) have been obtained from the melting mixture of KPO 3, K 4P 2O 7, TiO 2 and CoCO 3· mCo(OH) 2 or Mn(H 2PO 4) 2 by means of a flux technique. The synthesized phosphates have been characterized by the single-crystal X-ray diffraction and the FTIR-spectroscopy. The compounds crystallize in the cubic system with the space group P2 13 and cell parameters a=9.9030(14) Å for K 2Mn 0.5Ti 1.5(PO 4) 3 and a=9.8445(12) Å for K 2Co 0.5Ti 1.5(PO 4) 3. Both phosphates are isostructural with the langbeinite mineral and contain four formula unit K 2M0.5Ti 1.5(PO 4) 3 per unit cell. The structure can be described using [ M2(PO 4) 3] framework composed of two [ MO 6] octahedra interlinked via three [PO 4] tetrahedra. The Curie-Weiss-type behavior is observed in the magnetic susceptibility.

  2. Trinuclear copper(II) complex showing high selectivity for the hydrolysis of 2'-5' over 3'-5' for UpU and 3'-5' over 2'-5' for ApA ribonucleotides.

    PubMed

    Komiyama, Makoto; Kina, Shinichiro; Matsumura, Kazunari; Sumaoka, Jun; Tobey, Suzanne; Lynch, Vincent M; Anslyn, Eric

    2002-11-20

    The cooperative action of multiple Cu(II) nuclear centers is shown to be effective and selective in the hydrolysis of 2'-5' and 3'-5' ribonucleotides. Reported herein is the specific catalysis by two trinuclear Cu(II) complexes of L3A and L3B. Pseudo first-order kinetic studies reveal that the L3A trinuclear Cu(II) complex effects hydrolysis of Up(2'-5')U with a rate constant of 28 x 10(-)(4) min(-)(1) and Up(3'-5')U with a rate constant of 0.5 x 10(-)(4) min(-)(1). The hydrolyses of Ap(3'-5')A and Ap(2'-5')A proceed with rate constants of 24 x 10(-)(4) min(-)(1) and 0.5 x 10(-)(4) min(-)(1) respectively. The L3A trinuclear Cu(II) complex demonstrates high specificity for Up(2'-5')U and Ap(3'-5')A. Similar studies with the more rigid L3B trinuclear Cu(II) complex shows no selectivity and yields lower rate constants for hydrolysis. The selectivity observed with the L3A ligand is attributed to the geometry of the ligand-bound diribonucleotide which ultimately dictates the proximity of the attacking hydroxyl and the phosphoester to a Cu(II) center for activation and subsequent hydrolysis.

  3. 21 CFR 176.230 - 3,5-Dimethyl-1,3,5,2H-tetrahydrothiadiazine-2-thione.

    Code of Federal Regulations, 2012 CFR

    2012-04-01

    ... safely be used as a preservative in the manufacture and coating of paper and paperboard intended for use... drying and finishing of the paper and paperboard. (2) As a preservative for coatings for paper and... HUMAN SERVICES (CONTINUED) FOOD FOR HUMAN CONSUMPTION (CONTINUED) INDIRECT FOOD ADDITIVES: PAPER...

  4. 21 CFR 176.230 - 3,5-Dimethyl-1,3,5,2H-tetrahydrothiadiazine-2-thione.

    Code of Federal Regulations, 2011 CFR

    2011-04-01

    ... safely be used as a preservative in the manufacture and coating of paper and paperboard intended for use... drying and finishing of the paper and paperboard. (2) As a preservative for coatings for paper and... HUMAN SERVICES (CONTINUED) FOOD FOR HUMAN CONSUMPTION (CONTINUED) INDIRECT FOOD ADDITIVES: PAPER...

  5. 21 CFR 176.230 - 3,5-Dimethyl-1,3,5,2H-tetrahydrothiadiazine-2-thione.

    Code of Federal Regulations, 2014 CFR

    2014-04-01

    ... manufacture and coating of paper and paperboard intended for use in contact with food in accordance with the... paperboard. (2) As a preservative for coatings for paper and paperboard, Provided, That the preservative is... HUMAN SERVICES (CONTINUED) INDIRECT FOOD ADDITIVES: PAPER AND PAPERBOARD COMPONENTS Substances for...

  6. 21 CFR 176.230 - 3,5-Dimethyl-1,3,5,2H-tetrahydrothiadiazine-2-thione.

    Code of Federal Regulations, 2013 CFR

    2013-04-01

    ... safely be used as a preservative in the manufacture and coating of paper and paperboard intended for use... drying and finishing of the paper and paperboard. (2) As a preservative for coatings for paper and... HUMAN SERVICES (CONTINUED) FOOD FOR HUMAN CONSUMPTION (CONTINUED) INDIRECT FOOD ADDITIVES: PAPER...

  7. {[CuSn5 Sb3 ](2-) }2 : A Dimer of Inhomogeneous Superatoms.

    PubMed

    Wilson, Robert J; Broeckaert, Lies; Spitzer, Fabian; Weigend, Florian; Dehnen, Stefanie

    2016-09-19

    Reaction of the binary Zintl anion (Sn2 Sb2 )(2-) with the β-diketiminato complex [LCu(NCMe)] (L=nacnac=[(N(C6 H3 (i) Pr2 -2,6)C(Me))2 CH](-) ) in ethylenediamine or DMF affords the ternary cluster dimer {[CuSn5 Sb3 ](2-) }2 (1) as its [K(crypt-222)](+) salt. The chemical formulation of 1 is supported by energy-dispersive X-ray spectroscopy (EDX) and quantum chemical calculations. Each monomeric part of the dimer represents a trimetallic "[CuSn5 Sb3 ](2-) " cluster, with an architecture in between a tricapped trigonal prism and a capped square antiprism. As shown by quantum chemical investigations, the presence of Sb atoms and, in particular, of Cu atoms in the cluster skeleton makes the monomeric unit behave like an inhomogeneous superatom, which clearly prefers to dimerize, thereby producing a relatively short, yet virtually non-bonding Cu⋅⋅⋅Cu distance.

  8. {[CuSn5 Sb3 ](2-) }2 : A Dimer of Inhomogeneous Superatoms.

    PubMed

    Wilson, Robert J; Broeckaert, Lies; Spitzer, Fabian; Weigend, Florian; Dehnen, Stefanie

    2016-09-19

    Reaction of the binary Zintl anion (Sn2 Sb2 )(2-) with the β-diketiminato complex [LCu(NCMe)] (L=nacnac=[(N(C6 H3 (i) Pr2 -2,6)C(Me))2 CH](-) ) in ethylenediamine or DMF affords the ternary cluster dimer {[CuSn5 Sb3 ](2-) }2 (1) as its [K(crypt-222)](+) salt. The chemical formulation of 1 is supported by energy-dispersive X-ray spectroscopy (EDX) and quantum chemical calculations. Each monomeric part of the dimer represents a trimetallic "[CuSn5 Sb3 ](2-) " cluster, with an architecture in between a tricapped trigonal prism and a capped square antiprism. As shown by quantum chemical investigations, the presence of Sb atoms and, in particular, of Cu atoms in the cluster skeleton makes the monomeric unit behave like an inhomogeneous superatom, which clearly prefers to dimerize, thereby producing a relatively short, yet virtually non-bonding Cu⋅⋅⋅Cu distance. PMID:27558912

  9. 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

  10. Synthesis, resolution and anticonvulsant activity of chiral N-1'-ethyl,N-3'-(1-phenylethyl)-(R,S)-2'H,3H,5'H-spiro-(2-benzofuran-1,4'-imidazolidine)-2',3,5'-trione diastereomers.

    PubMed

    Sadarangani, Ishwar R; Bhatia, Souful; Amarante, Daniel; Lengyel, Istvan; Stephani, Ralph A

    2012-04-01

    Four new N-1',N-3'-disubstituted-2'H,3H,5'H-spiro-(2-benzofuran-1,4'-imidazolidine)-2',3,5'-triones bearing a chiral N-3' substituent were synthesized, resolved and their anticonvulsant activity was obtained and determined that the activity was not stereoselective. PMID:22401865

  11. Synthesis, resolution and anticonvulsant activity of chiral N-1'-ethyl,N-3'-(1-phenylethyl)-(R,S)-2'H,3H,5'H-spiro-(2-benzofuran-1,4'-imidazolidine)-2',3,5'-trione diastereomers.

    PubMed

    Sadarangani, Ishwar R; Bhatia, Souful; Amarante, Daniel; Lengyel, Istvan; Stephani, Ralph A

    2012-04-01

    Four new N-1',N-3'-disubstituted-2'H,3H,5'H-spiro-(2-benzofuran-1,4'-imidazolidine)-2',3,5'-triones bearing a chiral N-3' substituent were synthesized, resolved and their anticonvulsant activity was obtained and determined that the activity was not stereoselective.

  12. The application of (Z)-3-aryl-3-haloenoic acids to the synthesis of (Z)-5-benzylidene-4-arylpyrrol-2(5H)-ones

    PubMed Central

    Gupton, John T.; Telang, Nakul; Banner, Edith J.; Kluball, Emily J.; Hall, Kayleigh E.; Finzel, Kara L.; Jia, Xin; Bates, Spencer R.; Welden, R. Scott; Giglio, Benjamin C.; Eaton, James E.; Barelli, Peter J.; Firich, Lauren T.; Stafford, John A.; Coppock, Matthew B.; Worrall, Eric F.; Kanters, Rene P.F.; Keertikar, Kerry; Osterman, Rebecca

    2010-01-01

    Studies directed at the synthesis of (Z)-5-benzylidene-4-arylpyrrol-2(5H)-ones from (Z)-3-aryl-3-haloenoic acids are described. The successful strategy relies on the preparation of (Z)-3-aryl-3-haloenoic acids from acetophenones through the corresponding (Z)-3-aryl-3-haloenals and the conversion of the (Z)-3-aryl-3-haloenoic acids to (Z)-5-benzylidene-4-aryl-5H-furan-2-ones. The furanones were subsequently treated with primary amines and dehydrated to the corresponding (Z)-5-benzylidene-4-arylpyrrol-2(5H)-ones. PMID:21135918

  13. Aromatic derivatives of 2,3-dihydro-1H-1,5-benzodiazepine

    SciTech Connect

    Orlov, V.D.; Desenko, S.M.; Kiroga, Kh.

    1987-09-01

    The formation of 2,2,4-trisubstituted 2,3-dihydro-1H-1,5-benzodiazepines in the reactions of acetylarenes with 4-ethoxy- and 3,5-dimethyl-1,2-phenylenediamine was studied. The effect of the substituents on the individual stages of the reactions is discussed. A quantum-chemical calculation of the relative nucleophilicity of 1,2-phenylenediamine, 2,3-diaminopyridine, and 3,4-diaminofurazan was undertaken.

  14. Broadband 1.5- μm emission of high erbium-doped Bi 2O 3-B 2O 3-Ga 2O 3 glasses

    NASA Astrophysics Data System (ADS)

    Fan, Huiyan; Wang, Guonian; Li, Kefeng; Hu, Lili

    2010-07-01

    High Erbium-doped glass showing the wider 1.5-μm emission band is reported in the Bi 2O 3-B 2O 3-Ga 2O 3 system and its thermal stability and optical properties such as absorption, emission spectra, absorption and stimulated emission cross-sections and fluorescence lifetime are investigated. Compared with other glass hosts, the gain bandwidth properties of high Er 3+ content in BBG glass are better than those of tellurite, germanate, silicate and phosphate glasses. The broad and flat 4I 13/2→ 4I 15/2 emission and the larger stimulated emission cross-section of Er 3+ ions around 1.5 μm enable it to be used as a host material for potential broadband optical amplifiers at C and L bands in the microchip configuration.

  15. (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

  16. Laser-Induced Photochromic Centers in Ce(3+):La2Be2O5

    NASA Technical Reports Server (NTRS)

    Cheung, Y. M.; Gayen, S. K.; Gualtieri, D. M.

    1995-01-01

    Intense 355-nm excitation of the lowest 4f to 5d transition of Ce(3+):La2Be2O5 leads to a brownish coloration of the crystal due to the formation of stable photochromic centers. These centers are characterized by a broadband absorption spectrum that spans the 220-840 nm spectral range. Since they can be readily bleached by optical excitation into their absorption band, the centers are photochromic. They are produced by a two-step photoionization of Ce(3+) ions followed by attachment of the detached electrons at trapping sites in the crystal. The dependence of the number of centers on laser intensity and length of exposure have been measured, and the kinetics of growth have been studied.

  17. Heterogeneous Oxidation of Biomass Burning Aerosol Surrogates by O3, NO2, NO3, and N2O5

    NASA Astrophysics Data System (ADS)

    Knopf, D. A.; Slade, J. H.; Forrester, S.; Linville, D.

    2010-12-01

    Biomass burning is a major source of gases and particles to the atmosphere with a source strength of similar magnitude to fossil fuel burning. The particulate matter (PM) fraction of remote biomass burning events has been shown to significantly impact local air quality. Furthermore, biomass burning plumes can reach the upper troposphere and lower stratosphere (UT/LS). Consequently, biomass burning aerosol (BBA) can perturb atmospheric radiation directly through its effect on light extinction and indirectly by altering cloud properties. During transport, BBAs can react by gas-to-particle, termed heterogeneous, reactions with trace gases such as O3, NO2, NO3, and N2O5. It has been previously shown that high nighttime NO3, concentrations can render the NO3 radical a similar if not even more important oxidizer compared to OH. These oxidation reactions can result in the chemical transformation of the particles and thus significantly alter their physical and chemical properties. This in turn can have important implications for the particles’ role in cloud formation processes but will also impact the ability to apportion the source strength of BBAs if the molecular marker for biomass burning is altered during transport. Here we present a study employing a newly custom-built chemical ionization mass spectrometer coupled to a temperature-controlled rotating wall flow reactor to determine the heterogeneous kinetics between major organic compounds found in BBAs and O3, NO2, NO3. O3 is produced by passing O2 over an Hg lamp at 254 nm. N2O5 is produced by reacting an excess amount of O3 with NO2 and then stored at 193 K. NO3 is produced by thermal dissociation of N2O5. Detection of the reactant gases is achieved by using SF6- and I- as reagent ions. Our experimentally determined reactive uptake coefficients of O3, NO3, and N2O5 by oleic acid, and NO3 by unconjugated linoleic acid and n-hexadecane show agreement with previous studies. The major organic species determined in

  18. Synthesis, characterization and initial evaluation of 5-nitro-1-(trifluoromethyl)-3H-1λ3,2-benziodaoxol-3-one

    PubMed Central

    Santschi, Nico; Sarott, Roman C; Otth, Elisabeth; Kissner, Reinhard

    2014-01-01

    Summary The synthesis of 5-nitro-1-(trifluoromethyl)-3H-1λ3,2-benziodaoxol-3-one (3), a hypervalent-iodine-based electrophilic trifluoromethylating reagent, is described. Whereas considerations based on cyclic voltammetry and X-ray structural properties would predict an inferior reactivity when compared to the non-nitrated derivative 2, 19F NMR kinetic studies showed that this new derivative is almost one order of magnitude more reactive. Furthermore, differential scanning calorimetry measurements indicated that, in addition, it is also safer to handle. PMID:24454557

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

    Technology Transfer Automated Retrieval System (TEKTRAN)

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

  20. 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…

  1. Highly-selective and reversible O2 binding in Cr3(1,3,5-benzenetricarboxylate)2.

    PubMed

    Murray, Leslie J; Dinca, Mircea; Yano, Junko; Chavan, Sachin; Bordiga, Silvia; Brown, Craig M; Long, Jeffrey R

    2010-06-16

    Reaction of Cr(CO)(6) with trimesic acid in DMF affords the metal-organic framework Cr(3)(BTC)(2).nDMF (BTC(3-) = 1,3,5-benzenetricarboxylate), which is isostructural to Cu(3)(BTC)(2).3H(2)O. Exchanging DMF for methanol and heating at 160 degrees C under dynamic vacuum for 48 h results in the desolvated framework Cr(3)(BTC)(2). Nitrogen gas adsorption measurements performed at 77 K revealed a type I isotherm, indicating BET and Langmuir surface areas of 1810 and 2040 m(2)/g, respectively. At 298 K, the O(2) adsorption isotherm for Cr(3)(BTC)(2) rises steeply to a capacity of 11 wt % at 2 mbar, while the corresponding N(2) adsorption isotherm displays very little uptake, gradually rising to a capacity of 0.58 wt % at 1 bar. Accordingly, the material displays an unprecedented O(2)/N(2) selectivity factor of 22. Deoxygenation of the sample could be accomplished by heating at 50 degrees C under vacuum for 48 h, leading to a gradually diminishing uptake capacity over the course of 15 consecutive adsorption/desorption cycles. Infrared and X-ray absorption spectra suggest formation of an O(2) adduct with partial charge transfer from the Cr(II) centers exposed on the surface of the framework. Neutron powder diffraction data confirm this mechanism of O(2) binding and indicate a lengthening of the Cr-Cr distance within the paddle-wheel units of the framework from 2.06(2) to 2.8(1) A.

  2. Antichagasic and trichomonacidal activity of 1-substituted 2-benzyl-5-nitroindazolin-3-ones and 3-alkoxy-2-benzyl-5-nitro-2H-indazoles.

    PubMed

    Fonseca-Berzal, Cristina; Ibáñez-Escribano, Alexandra; Reviriego, Felipe; Cumella, José; Morales, Paula; Jagerovic, Nadine; Nogal-Ruiz, Juan José; Escario, José Antonio; da Silva, Patricia Bernardino; Soeiro, Maria de Nazaré C; Gómez-Barrio, Alicia; Arán, Vicente J

    2016-06-10

    Two series of new 5-nitroindazole derivatives, 1-substituted 2-benzylindazolin-3-ones (6-29, series A) and 3-alkoxy-2-benzyl-2H-indazoles (30-37, series B), containing differently functionalized chains at position 1 and 3, respectively, have been synthesized starting from 2-benzyl-5-nitroindazolin-3-one 5, and evaluated against the protozoan parasites Trypanosoma cruzi and Trichomonas vaginalis, etiological agents of Chagas disease and trichomonosis, respectively. Many indazolinones of series A were efficient against different morphological forms of T. cruzi CL Brener strain (compounds 6, 7, 9, 10 and 19-21: IC50 = 1.58-4.19 μM for epimastigotes; compounds 6, 19-21 and 24: IC50 = 0.22-0.54 μM for amastigotes) being as potent as the reference drug benznidazole. SAR analysis suggests that electron-donating groups at position 1 of indazolinone ring are associated with an improved antichagasic activity. Moreover, compounds of series A displayed low unspecific toxicities against an in vitro model of mammalian cells (fibroblasts), which were reflected in high values of the selectivity indexes (SI). Compound 20 was also very efficient against amastigotes from Tulahuen and Y strains of T. cruzi (IC50 = 0.81 and 0.60 μM, respectively), showing low toxicity towards cardiac cells (LC50 > 100 μM). In what concerns compounds of series B, some of them displayed moderate activity against trophozoites of a metronidazole-sensitive isolate of T. vaginalis (35 and 36: IC50 = 9.82 and 7.25 μM, respectively), with low unspecific toxicity towards Vero cells. Compound 36 was also active against a metronidazole-resistant isolate (IC50 = 9.11 μM) and can thus be considered a good prototype for the development of drugs directed to T. vaginalis resistant to 5-nitroimidazoles. PMID:27017556

  3. 5,5′-Bis(naphthalen-2-yl)-2,2′-bi(1,3,4-oxadiazole)

    PubMed Central

    Wang, Haitao; Jia, Xiaoshi; Qu, Songnan; Bai, Binglian; Li, Min

    2011-01-01

    The title mol­ecule, C24H14N4O2, lies on an inversion centre and the asymmetric unit containg one half-mol­ecule. The naphthalene ring systems are twisted slightly with respect to the oxadiazole rings, making a dihedral angle of 1.36 (6)°. These mol­ecules are π-stacked along the crystallographic a axis, with an inter­planar distance of 3.337 (1) Å. Adjacent mol­ecules are slipped from the ‘ideal’ cofacial π-stack in both the long and short mol­ecular axis (the long mol­ecular axis is defined as the line through the naphthalene C atom in the 6-position and the mol­ecular center, the short mol­ecular axis is in the mol­ecular plane perpendicular to it). The slip distance along the long mol­ecular axis (S 1) is 7.064 (1) Å, nearly a two-ring-length displacement. The side slip (S 2, along the short mol­ecular axis) is 1.159 (8) Å. PMID:22199854

  4. 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...

  5. 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.

  6. 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

  7. Helical Poly(5-alkyl-2,3-thiophene)s: Controlled Synthesis and Structure Characterization

    DOE PAGES

    Zhang, Hong-Hai; Ma, Chuanxu; Bonnesen, Peter V.; Zhu, Jiahua; Sumpter, Bobby G.; Carrillo, Jan-Michael Y.; Yin, Panchao; Wang, Yangyang; Li, An-Ping; Hong, Kunlun

    2016-07-12

    Whereas Poly(3-alkyl-2,5-thiophene)s (P3AT), with many potential applications, have been extensively investigated, their ortho-connected isomers, poly(5-alkyl-2,3-thiophene)s (P5AT), have never been reported because of the difficulty in their syntheses. We herein present the first synthesis of regioregular P5AT via controlled Suzuki cross-coupling polymerization with PEPPSI-IPr as catalyst, affording the polymers with tunable molecular weight, narrow polydispersity (PDI) and well-defined functional end groups at the gram scale. The helical geometry of P5AT was studied by a combination of NMR, small angle x-ray scattering (SAXS) and scanning tunneling microscopy (STM). Particularly, the single polymer chain of poly(5- 2 butyl-2,3-thiophene) (P5BT) on highly oriented pyrolyticmore » graphite (HOPG) substrates with either M or P helical conformation was directly observed by STM. The comparison of UV-vis absorption between poly(5-hexyl-2,3-thiophene) (P5HT) (λ = 345 nm) and poly(3-hexyl-2,5- thiophene) (P3HT) (λ = 450 nm) indicated that the degree of conjugation of the backbone in P5HT is less than in P3HT, which may be a consequence of the helical geometry of the former compared to the more planar geometry of the latter. Moreover, we found that P5HT can emit green fluorescence under UV (λ = 360 nm) irradiation« less

  8. Effect of Nb2O5 and V2O5 addition on the superconducting properties of YBa2Cu3O(y) thin films

    NASA Technical Reports Server (NTRS)

    Srinivas, S.; Bhatnagar, A. K.; Pinto, R.; Pai, S. P.; Apte, P. R.; Purandare, S. C.; Souza, C. P. D.

    1995-01-01

    The effect of Nb2O5 and V2O5 addition on the superconducting properties and microstructure of YBa2Cu3O(y) has been studied in thin films. Polycrystalline targets for laser ablation were prepared by mixing high purity V2O5 or Nb2O5 powders with a well characterized YBa2Cu3O(y) powder in the range 0 to 4 wt percent by solid state reaction method. Thin films (approximately 1500 A thickness) of the above targets were grown on (100) SrTiO3 (STO) and (100) LaAlO3 (LAO) substrates at 700 C temperature by pulsed laser deposition (PLD) technique. In the case of Nb2O5 addition we have noticed an increase in J(sub c) up to 0.5 wt percent and higher additive concentration (greater than 0.5 wt percent) have degraded the superconducting properties. However, in the case of V2O3 addition, there is an improvement in current density and microstructural properties up to 1 wt percent and the superconducting properties degrade for concentrations greater than 1 wt percent. The best J(sub c) for 0.5 wt percent of Nb2O5 added YBCO thin film is 1.6 x 10(exp 6) A/sq cm and for that of V2O5 added sample is 3.4 x 10(exp 6) A/sq cm at 77 K as compared to the pure YBa2Cu3O(y) (YBCO) film J(sub c) (1.2 x 10(exp 6) A/sq cm) observed on STO substrates. The reason for improvement in J(sub c) and microstructural properties in the case of V2O5 addition could be due to the low melting of V2O5 (690 C) which can act as a very good surfactant during deposition. Over all, we have realized that Nb2O5 addition or V2O5 addition to YBCO have shown significant improvement over the undoped YBa2Cu3O(7-x) films grown under identical conditions.

  9. Effects of the substitution of P2O5 by B2O3 on the structure and dielectric properties in (90-x) P2O5-xB2O3-10Fe2O3 glasses.

    PubMed

    Sdiri, N; Elhouichet, H; Dhaou, H; Mokhtar, F

    2014-01-01

    90%[xB2O3 (1-x) P2O5] 10%Fe2O3, glass systems where (x=0 mol%, 5 mol%, 10 mol%, 15 mol%, 20 mol%) was prepared via a melt quenching technique. The structure of glass is investigated at room temperature by, Raman and EPR spectroscopy. Raman studies have been performed on these glasses to examine the distribution of different borate and phosphate structural groups. We have noted an increase from 3 to 4 in the coordination number of the boron atoms from 3 to 4, i.e., the conversion of the BO3 triangular structural units into BO4 tetrahedra. The samples have been investigated by means of electron paramagnetic resonance (EPR). The results obtained from the gef=4.28 EPR line are typical of the occurrence of iron (III) occupying substitutional sites. Moreover, the dielectric sizes such as ε'(ω), ε″(ω), imaginary parts of the electrical modulus, M(*)(ω) and the loss tanδ, their variation with frequency at room temperature show a decrease in relaxation intensity with an increase in the concentration of (B2O3). On the present work, we have found a weak extinction index with our new glass.

  10. 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.

  11. Anisotropic swelling and microcracking of neutron irradiated Ti3AlC2-Ti5Al2C3 materials

    DOE PAGES

    Ang, Caen K.; Silva, Chinthaka M.; Shih, Chunghao Phillip; Koyanagi, Takaaki; Katoh, Yutai; Zinkle, Steven J.

    2015-12-17

    Mn + 1AXn (MAX) phase materials based on Ti–Al–C have been irradiated at 400 °C (673 K) with fission neutrons to a fluence of 2 × 1025 n/m2 (E > 0.1 MeV), corresponding to ~ 2 displacements per atom (dpa). We report preliminary results of microcracking in the Al-containing MAX phase, which contained the phases Ti3AlC2 and Ti5Al2C3. Equibiaxial ring-on-ring tests of irradiated coupons showed that samples retained 10% of pre-irradiated strength. Volumetric swelling of up to 4% was observed. Phase analysis and microscopy suggest that anisotropic lattice parameter swelling caused microcracking. Lastly, variants of titanium aluminum carbide may bemore » unsuitable materials for irradiation at light water reactor-relevant temperatures.« less

  12. Phase equilibria in the oxide system Nd 2O 3-K 2O-P 2O 5

    NASA Astrophysics Data System (ADS)

    Szczygieł, Irena; Znamierowska, Teresa; Mizer, Dagmara

    2010-07-01

    A phase equilibria diagram of the partial system NdPO 4-K 3PO 4-KPO 3 has been developed as part of the research aimed at determining the phase equilibrium relationships in the oxide system Nd 2O 3-K 2O-P 2O 5. The investigations were conducted using thermoanalytical techniques, X-ray powder diffraction analysis and reflected-light microscopy. Three isopleths existing between: K 3Nd(PO 4) 2-K 4P 2O 7, NdPO 4-K 5P 3O 10 and NdPO 4-K 4P 2O 7 have been identified in the partial NdPO 4-K 3PO 4-KPO 3 system. Previously unknown potassium-neodymium phosphate "K 4Nd 2P 4O 15" has been discovered in the latter isopleth section. This phosphate exists in the solid phase up to a temperature of 890 °C at which it decomposes into the parent phosphates NdPO 4 and K 4P 2O 7. Four invariant points: two quasi-ternary eutectics, E 1 (1057 °C) and E 2 (580 °C) and two quasi-ternary peritectics, P 1 (1078 °C) and P 2 (610 °C), occur in the NdPO 4-K 3PO 4-KPO 3 region.

  13. Selective catalytic reduction of NO with NH3 over V2O5 supported on TiO2 and Al2O3: A comparative study

    NASA Astrophysics Data System (ADS)

    Huang, Xianming; Zhang, Shule; Chen, Huinan; Zhong, Qin

    2015-10-01

    This study aimed at investigating the interaction of V2O5 species with TiO2 and Al2O3 supports to understand the effect of supports on SCR reaction. Analysis by XRD, BET, UV-vis, and DFT theoretical calculations, XPS, EPR and in situ DRIFT showed that the two kinds of supports could interact with V2O5. The interaction of electron excitation and charge transfer of supports to V2O5 species was important to the formation of the reduced V2O5. These aspects increased the formation of superoxide ions that could improve the NO oxidation over V2O5/TiO2. It was responsible for the higher SCR catalytic activity of V2O5/TiO2 than V2O5/Al2O3.

  14. The 5-HT2B receptor gene maps to 2q36.3-2q37.1

    SciTech Connect

    Le Coniat, M.; Berger, R.; Choi, Doo-Sup; Maroteaux, L.

    1996-02-15

    This article reports on the localization of the serotonin 5-HT2B receptor to human chromosome 2q36.3-2q37.1 using fluorescence in situ hybridization. The structure and function of this gene, as well as its expression, remain to be investigated in the human. 9 refs.

  15. 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.

  16. Topochemical fluorination of Sr3(M(0.5)Ru(0.5))2O7 (M = Ti, Mn, Fe), n = 2, Ruddlesden-Popper phases.

    PubMed

    Romero, Fabio Denis; Bingham, Paul A; Forder, Susan D; Hayward, Michael A

    2013-03-18

    Reaction of the appropriate Sr3(M(0.5)Ru(0.5))2O7 (M = Ti, Mn, Fe), n = 2, Ruddlesden-Popper oxide with CuF2 under flowing oxygen results in formation of the oxide-fluoride phases Sr3(Ti(0.5)Ru(0.5))2O7F2, Sr3(Mn(0.5)Ru(0.5))2O7F2, and Sr3(Fe(0.5)Ru(0.5))2O(5.5)F(3.5) via a topochemical anion insertion/substitution process. Analysis indicates the titanium and manganese phases have Ti(4+), Ru(6+) and Mn(4+), Ru(6+) oxidation state combinations, respectively, while Mössbauer spectra indicate an Fe(3+), Ru(5.5+) combination for the iron phase. Thus, it can be seen that the soft fluorination conditions employed lead to formation of highly oxidized Ru(6+) centers in all three oxide-fluoride phases, while oxidation states of the other transition metal M cations remain unchanged. Fluorination of Sr3(Ti(0.5)Ru(0.5))2O7 to Sr3(Ti(0.5)Ru(0.5))2O7F2 leads to suppression of magnetic order as the fluorinated material approaches metallic behavior. In contrast, fluorination of Sr3(Mn(0.5)Ru(0.5))2O7 and Sr3(Fe(0.5)Ru(0.5))2O7 lifts the magnetic frustration present in the oxide phases, resulting in observation of long-range antiferromagnetic order at low temperature in Sr3(Mn(0.5)Ru(0.5))2O7F2 and Sr3(Fe(0.5)Ru(0.5))2O(5.5)F(3.5). The influence of the topochemical fluorination on the magnetic behavior of the Sr3(M(0.5)Ru(0.5))2O(x)F(y) phases is discussed on the basis of changes to the ruthenium oxidation state and structural distortions.

  17. Identifications of 5{{s}_{1/2}}-5{{p}_{3/2}} and 5{{s}^{2}}-5s5p EUV transitions of promethium-like Pt, Ir, Os and Re

    NASA Astrophysics Data System (ADS)

    Bekker, H.; Versolato, O. O.; Windberger, A.; Oreshkina, N. S.; Schupp, R.; Baumann, T. M.; Harman, Z.; Keitel, C. H.; Schmidt, P. O.; Ullrich, J.; Crespo López-Urrutia, J. R.

    2015-07-01

    We investigated Pm-, Nd-, and Pr-like spectra in the extreme ultra-violet region around 20 nm of Pt, Ir, Os, and Re (Z = 78-75) produced in the Heidelberg electron beam ion trap. Identification of the transitions was supported by several theoretical calculations, including collisional radiative modeling of the observed spectra. Special attention is given to the identifications of the alkaline-like 5{{s}1/2}-5{{p}3/2} resonance lines in promethium-like highly charged ions. Previous identifications of these lines have been tentative at best due to disagreements with theory and doubts about the experimental charge state identifications. Our experimental results for the 5{{s}1/2}-5{{p}3/2} wavelengths are accurate at the 0.005%-level. Understanding the level-structure of ions near the 4f-5s level crossing is of particular importance for future searches of a possible fine-structure constant variation, and new optical clocks.

  18. Lasing effects in new Nd3+-doped TeO2-Nb2O5-WO3 bulk glasses

    NASA Astrophysics Data System (ADS)

    Carreaud, J.; Labruyère, A.; Dardar, H.; Moisy, F.; Duclère, J.-R.; Couderc, V.; Bertrand, A.; Dutreilh-Colas, M.; Delaizir, G.; Hayakawa, T.; Crunteanu, A.; Thomas, P.

    2015-09-01

    This paper demonstrates for the first time continuous wave (cw) and pulsed lasing effects in a 75TeO2-20NbO2.5-5WO3 glass doped with 1 mol.% in Nd3+. It is divided into two parts: The first part treats all the aspects related to the elaboration and the characterization of the materials. Thus, glasses elaborated within the TeO2-Nb2O5-WO3 ternary system show a rather high glass transition temperature Tg ∼ 375 °C, with an excellent thermal stability of ∼160 °C. Compared to glasses synthesized in either TeO2-Nb2O5 or TeO2-WO3 binary systems, glasses fabricated within such system show improved mechanical performances, with larger Young's modulus values. The structural characteristics of the samples, studied by Raman spectroscopy, are also presented. Linear optical properties (refractive index and extinction coefficient) are accessed by spectroscopic ellipsometry. As well, the optical transmission of the various bulk glasses is measured, in the case of both uncoated and coated glasses. In particular, specific anti-reflective coatings at 808 nm (laser diode pump wavelength) and 1064 nm (laser emission wavelength) are respectively deposited on the two surfaces of the sample in order to minimize the losses due to Fresnel reflections at the two glass/air interfaces. In addition, another specific surface treatment (Rmax at 1064 nm) was employed to serve as the back mirror of the laser cavity. The optical transmission data testified to the real efficiency of all these coatings. Finally, the photoluminescence properties (emission and excitation spectra, and luminescence decay curve) of the Nd3+-doped glasses, measured at room temperature for bulk samples, and as a function of temperature for powder glasses, are discussed. The second part is focused on evidencing (cw) and pulsed lasing effects in such coated bulk lasers. Cylindric samples of only a few millimeters in height and in diameter were tested and led to a laser emission around 1064 nm, characterized by a very low

  19. The niobium oxoazides [NbO(N3)3], [NbO(N3)3·2CH3CN], [(bipy)NbO(N3)3], Cs2[NbO(N3)5] and [PPh4]2[NbO(N3)5].

    PubMed

    Haiges, Ralf; Vasiliu, Monica; Dixon, David A; Christe, Karl O

    2016-06-28

    Niobium oxotriazide, [NbO(N3)3], was prepared in a fluoride-azide exchange reaction between [NbOF3] and an excess of Me3SiN3 in SO2 solution. In acetonitrile solution, the fluoride-azide exchange resulted in the isolation of the adduct [NbO(N3)3·2CH3CN]. The subsequent reaction of [NbO(N3)3] with 2,2'-bipyridine (bipy) resulted in the isolation of the bipyridine adduct [(bipy)NbO(N3)3]. The pentaazido anion [NbO(N3)5](2-) was obtained by the reaction of [NbO(N3)3] with two equivalents of ionic azide. The novel niobium oxoazides were fully characterized by their vibrational spectra, impact, friction and thermal sensitivity data and, in the case of [(bipy)NbO(N3)3], Cs2[NbO(N3)5], and [PPh4]2[NbO2(N3)5] by their X-ray crystal structures. PMID:27198621

  20. 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

  1. 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.

  2. Visible Light Assisted Photocatalytic Hydrogen Generation by Ta2O5/Bi2O3, TaON/Bi2O3, and Ta3N5/Bi2O3 Composites

    DOE PAGES

    Adhikari, Shiba; Hood, Zachary D.; More, Karren Leslie; Ivanov, Ilia N.; Zhang, Lifeng; Gross, Michael; Lachgar, Abdou

    2015-06-15

    Composites comprised of two semiconducting materials with suitable band gaps and band positions have been reported to be effective at enhancing photocatalytic activity in the visible light region of the electromagnetic spectrum. Here, we report the synthesis, complete structural and physical characterizations, and photocatalytic performance of a series of semiconducting oxide composites. UV light active tantalum oxide (Ta2O5) and visible light active tantalum oxynitride (TaON) and tantalum nitride (Ta3N5) were synthesized, and their composites with Bi2O3 were prepared in situ using benzyl alcohol as solvent. The composite prepared using equimolar amounts of Bi2O3 and Ta2O5 leads to the formation ofmore » the ternary oxide, bismuth tantalate (BiTaO4) upon calcination at 1000 °C. The composites and single phase bismuth tantalate formed were characterized by powder X-ray diffraction (PXRD), thermogravimetric analysis (TGA), Brunauer–Emmett–Teller (BET) surface area measurement, scanning electron microscopy (SEM), transmission electron microscopy (TEM), UV–Vis diffuse reflectance spectroscopy, and photoluminescence. The photocatalytic activities of the catalysts were evaluated for generation of hydrogen using aqueous methanol solution under visible light irradiation (λ ≥ 420 nm). The results show that as-prepared composite photocatalysts extend the light absorption range and restrict photogenerated charge-carrier recombination, resulting in enhanced photocatalytic activity compared to individual phases. The mechanism for the enhanced photocatalytic activity for the heterostructured composites is elucidated based on observed activity, band positions calculations, and photoluminescence data.« less

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

    PubMed

    Babu, Mariappan; Pitchumani, Kasi; Ramesh, Penugonda

    2012-01-15

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

  4. Synthesis ofN-(2-chloro-5-methylthiophenyl)-N'-(3-methyl-thiophenyl)-N'-[3H3]methylguanidine, l brace [3H3]CNS-5161 r brace

    SciTech Connect

    Gibbs, Andrew R.; Morimoto, Hiromi; VanBrocklin, Henry F.; Williams, Philip G.; Biegon, Anat

    2001-09-28

    The preparation of the title compound, [{sup 3}H{sub 3}]CNS-5161, was accomplished in three steps starting with the production of [{sup 3}H{sub 3}]iodomethane (CT{sub 3}I). The intermediate N-[{sup 3}H{sub 3}]methyl-3-(thiomethylphenyl)cyanamide was prepared in 77% yield by the addition of CT{sub 3}I to 3-(thiomethylphenyl)cyanamide, previously treated with sodium hydride. Reaction of this tritiated intermediate with 2-chloro-5-thiomethylaniline hydrochloride formed the guanidine compound [{sup 3}H{sub 3}]CNS-5161. Purification by HPLC gave the desired labeled product in an overall yield of 9% with greater than 96% radiochemical purity and a final specific activity of 66 Ci mmol{sup -1}.

  5. 2-(5-Chloro-2-oxoindolin-3-yl­idene)hydrazinecarbo­thio­amide

    PubMed Central

    de Bittencourt, Viviane Conceição Duarte; Vicenti, Juliano Rosa de Menezes; Velasques, Jecika Maciel; Zambiazi, Priscilla Jussiane; Gervini, Vanessa Carratu

    2014-01-01

    The title mol­ecule, C9H7ClN4OS, is almost planar, with an r.m.s. deviation of 0.034 (2) Å for the mean plane through all the non-H atoms. Intra­molecular N—H⋯O and N—H⋯N hydrogen bonds form S(6) and S(5) ring motifs, respectively. In the crystal, mol­ecules are assembled into inversion dimers through pairs of co-operative N—H⋯Cl inter­actions. These dimers are connected along the b axis by N—H⋯O and N—H⋯S hydrogen bonds, generating layers parallel to (103). The layers are further connected along the a axis into a three-dimensional network, through weak π–π stacking inter­actions [centroid–centroid distance = 3.849 (2) Å]. PMID:24855470

  6. Hypocrellin B graft on activated carbon and photocatalytic oxidation of 2,3,5-trimethylphenol

    NASA Astrophysics Data System (ADS)

    Liu, Wei; Li, Ying; Zhang, Pei; Zhang, Jucheng; Min, Yong; Yi, Zhongzhou; Zhang, Canbang; Wu, Mingzhu; Chen, Rui

    2008-12-01

    Hypocrellin B, a photosensitizer isolated from Hypocrella Bambuase sacc in Yunnan province, has significant anti-tumor and anti-virus character. In this article, hypocrellin B, which was grafted on activated carbon, was used as photocatalysts to catalytic oxidize 2,3,5-trimethylphenol to 2,3,5-trimethylhydrobenzoquinone because of its high photons efficiency. This study realized nearly 100% selectivity for 2,3,5-trimethylhydrobenzoquinone under visible light irradiation (>400nm) at aerobic atmosphere. The photocatalytic oxidation process has been studied by different parameters like the pretreatment of activated carbon, synthetic mehtod of grafted hypocrellin, and photo-assisted oxidation catalysis of 2,3,5-trimethylphenol to 2,3,5-trimethylhdrobenzoquinone. Compared to the conventional methods, this process could be more eco-friendly.

  7. (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

  8. 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.

  9. Discovery of 2-substituted benzoxazole carboxamides as 5-HT3 receptor antagonists.

    PubMed

    Yang, Zhicai; Fairfax, David J; Maeng, Jun-Ho; Masih, Liaqat; Usyatinsky, Alexander; Hassler, Carla; Isaacson, Soshanna; Fitzpatrick, Kevin; DeOrazio, Russell J; Chen, Jianqing; Harding, James P; Isherwood, Matthew; Dobritsa, Svetlana; Christensen, Kevin L; Wierschke, Jonathan D; Bliss, Brian I; Peterson, Lisa H; Beer, Cathy M; Cioffi, Christopher; Lynch, Michael; Rennells, W Martin; Richards, Justin J; Rust, Timothy; Khmelnitsky, Yuri L; Cohen, Marlene L; Manning, David D

    2010-11-15

    A new class of 2-substituted benzoxazole carboxamides are presented as potent functional 5-HT(3) receptor antagonists. The chemical series possesses nanomolar in vitro activity against human 5-HT(3)A receptors. A chemistry optimization program was conducted and identified 2-aminobenzoxazoles as orally active 5-HT(3) receptor antagonists with good metabolic stability. These novel analogues possess drug-like characteristics and have potential utility for the treatment of diseases attributable to improper 5-HT(3) receptor function, especially diarrhea predominant irritable bowel syndrome (IBS-D).

  10. The anharmonic force fields of PH 3, PHF 2, PF 3, PH 5, and H 3PO

    NASA Astrophysics Data System (ADS)

    Breidung, J.; Schneider, W.; Thiel, W.; Schaefer, Henry F.

    1990-04-01

    The cubic and quartic force fields of the title compounds are determined from ab initio SCF calculations using 6-31G ∗∗ and {TZP}/{TZ2P} basis sets. The computed geometries, vibration-rotation interaction constants, l-doubling constants, anharmonicity constants, and vibrational wavenumbers are compared with the available experimental data, especially for PH 3 and PF 3. Many experimentally unknown spectroscopic constants are predicted. A scaling procedure based on calculated harmonic and anharmonic force fields is proposed for predicting the vibrational wavenumbers of unknown molecules such as PH 5.

  11. 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...

  12. 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...

  13. FLRT2 and FLRT3 act as repulsive guidance cues for Unc5-positive neurons

    PubMed Central

    Yamagishi, Satoru; Hampel, Falko; Hata, Katsuhiko; del Toro, Daniel; Schwark, Manuela; Kvachnina, Elena; Bastmeyer, Martin; Yamashita, Toshihide; Tarabykin, Victor; Klein, Rüdiger; Egea, Joaquim

    2011-01-01

    Netrin-1 induces repulsive axon guidance by binding to the mammalian Unc5 receptor family (Unc5A–Unc5D). Mouse genetic analysis of selected members of the Unc5 family, however, revealed essential functions independent of Netrin-1, suggesting the presence of other ligands. Unc5B was recently shown to bind fibronectin and leucine-rich transmembrane protein-3 (FLRT3), although the relevance of this interaction for nervous system development remained unclear. Here, we show that the related Unc5D receptor binds specifically to another FLRT protein, FLRT2. During development, FLRT2/3 ectodomains (ECDs) are shed from neurons and act as repulsive guidance molecules for axons and somata of Unc5-positive neurons. In the developing mammalian neocortex, Unc5D is expressed by neurons in the subventricular zone (SVZ), which display delayed migration to the FLRT2-expressing cortical plate (CP). Deletion of either FLRT2 or Unc5D causes a subset of SVZ-derived neurons to prematurely migrate towards the CP, whereas overexpression of Unc5D has opposite effects. Hence, the shed FLRT2 and FLRT3 ECDs represent a novel family of chemorepellents for Unc5-positive neurons and FLRT2/Unc5D signalling modulates cortical neuron migration. PMID:21673655

  14. 1H NMR for quantifying sulfide trapping efficiency by using 1,3,5-tris(2-hydroxyethyl)-1,3,5-triazinane.

    PubMed

    Canuto, André V S; Echevarria, Aurea

    2014-07-01

    Hydrogen sulfide (H2S) is an extremely toxic colourless gas; it is corrosive and denser than air. It usually happens in oil and natural gas fields, refineries, coal mines, and in some industrial effluent treatment systems. This work presents an alternative method of monitoring and quantifying H2S trapping efficiency by using 1,3,5-tris(2-hydroxyethyl)-1,3,5-triazinane as a sequestering agent, and sodium sulfide as a source of sulfide ion, through (1)H NMR spectroscopy. The results proved that the reaction occurs very quickly at 20 °C at pH 7 and 10. 3,5-di(2-hydroxyethyl)-1,3,5-thiodiazinane and 5-(2-hydroxyethyl)-1,3,5-dithiozinane were observed and quantified; it was evidenced that (1)H NMR spectroscopy can be applied as a fast and effective method to quantify H2S trapping efficiency. PMID:24723368

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

    NASA Astrophysics Data System (ADS)

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

    1993-03-01

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

  16. Synthesis, structural and computational characterization of 2-amino-3,5-diiodobenzoic acid and 2-amino-3,5-dibromobenzoic acid

    NASA Astrophysics Data System (ADS)

    Yıldırım, M. Hakkı; Paşaoğlu, Hümeyra; Odabaşoğlu, Hakkı Yasin; Odabaşoğlu, Mustafa; Yıldırım, Arzu Özek

    2015-07-01

    The benzoic acid compounds 2-amino-3,5-dibromobenzoic acid (2A35Br) and 2-amino-3,5-diiodobenzoic (2A35I) acid have been synthesized and characterized by single-crystal X-ray diffraction, FT-IR spectroscopy, UV-Vis spectroscopy and computational methods. Molecular geometry, intra- and inter-molecular interactions have been investigated by using X-ray diffraction technique. Fundamental vibrational bands of the title compounds were founded by FT-IR and UV-Vis method was used to obtain electronic bands. Geometry optimizations and the calculation of IR frequencies were performed both Gaussian type orbitals at Gaussian 09W and Slater type orbitals at ADF2009.01 software. The calculations are compatible with the experiment results. In addition, geometrical parameters, energies, HOMO-LUMO gaps and electrophilicity indexes have been calculated for thirty possible positional isomers of 2A35Br and 2A35I. Calculations show that 2A35Br and 2A35I isomers have the lowest energy, the narrowest HOMO-LUMO gap and the highest electrophilicity index values. Molecular electrostatic potential maps, Fukui indices, natural bond orbital analysis, thermodynamic parameters and non-linear optical properties of the 2A35Br and 2A35I were also investigated by theoretical calculations.

  17. (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

  18. Organocatalyzed enantioselective synthesis of 2-amino-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carboxylates

    PubMed Central

    Ramireddy, Naresh; Abbaraju, Santhi; Zhao, Cong-Gui

    2011-01-01

    The organocatalyzed enantioselective synthesis of biologically active 2-amino-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate derivatives was achieved using bifunctional cinchona alkaloids as the catalysts. Using quinine thiourea as the catalyst, the tandem Michael addition-cyclization reaction between 1,3-cyclohexanediones and alkylidenecyanoacetate derivatives gives the desired products in high yields (up to 92%) and good ee values (up to 82%). PMID:22081731

  19. Thiazyl Trifluoride (NSF3) Adducts and Imidodifluorosulfate (F2OSN-) Derivatives of Hg(OTeF5)2.

    PubMed

    DeBackere, John R; Mercier, Hélène P A; Schrobilgen, Gary J

    2015-10-19

    Reactions of Hg(OTeF5)2 with excess amounts of NSF3 at 0 °C result in the formation of NSF3 adducts having the compositions [Hg(OTeF5)2·N≡SF3]∞ (1), [Hg(OTeF5)2·2N≡SF3]2 (2), and Hg3(OTeF5)6·4N≡SF3 (3). When the reactions are carried out at room temperature, oxygen/fluorine metatheses occur yielding the F2OSN- derivatives [Hg(OTeF5)(N═SOF2)·N≡SF3]∞ (4) and [Hg3(OTeF5)5(N═SOF22N≡SF3]2 (5). The proposed reaction pathway leading to F2OSN- group formation occurs by nucleophilic attack by a F5TeO- group at the sulfur(VI) atom of NSF3, followed by TeF6 elimination. Tellurium hexafluoride formation was confirmed by (19)F NMR spectroscopy. The NSF3 molecules are terminally N-coordinated to mercury, whereas the F2OSN- ligands are N-bridged to two mercury atoms. The compound series was characterized by low-temperature single-crystal X-ray diffraction and low-temperature Raman spectroscopy. Several structural motifs are observed within this structurally diverse series. These include the infinite chain structures of the related compounds, 1 and 4; 2, a dimeric structure which possesses an (HgO(μ))2 ring at its core; 3, a structure based on a cage comprised of a (HgO(μ))3 ring that is capped on each face by μ(3)-oxygen bridged F5TeO- groups; and 5, a dimeric structure possessing two distorted (Hg3O2N) rings that are formally derived from 3 by replacement of a F5TeO- group by a F2OSN- group in each ring. Quantum-chemical calculations were carried out to gain insight into the bonding of the μ(3)-oxygen bridged teflate groups observed in structure 3. Compounds 1-5 represent a novel class of neutral transition metal complexes with NSF3, providing the first examples of NSF3 coordination to mercury. Compounds 4 and 5 also provide the only examples of F2OSN- derivatives of mercury that have been characterized by single-crystal X-ray diffraction.

  20. Structural investigations of vanadyl doped Nb2O5·K2O·B2O3 glasses

    NASA Astrophysics Data System (ADS)

    Anshu; Sanghi, S.; Agarwal, A.; Lather, M.; Bhatnagar, V.; Khasa, S.

    2009-07-01

    Pottasium nioborate glasses of composition xNb2O5·(30-x)K2O·69B2O3 containing 1 mol % of V2O5 were prepared by melt quench technique (1473K, 1h). The electron paramagnetic resonance spectra of VO2+ in these glasses have been recorded in X- band (v approx 9.14 GHz) at room temperature (RT). The spin Hamiltonian parameters, dipolar hyperfine coupling parameters, P and Fermi contact interaction parameter, K have been calculated. It is found that V4+ ions in these glasses exist as VO2+ in octahedral coordination with a tetragonal distortion. The tetragonality of V4+O6 complex decreases with increasing Nb2O5: K2O ratio and also there is an expansion of 3dXY orbit of unpaired electron in the vanadium ion. The study of IR transmission spectra over a range 400- 4000 cm-1 depicts the presence of both BO3 and BO4 structural units and Nb5+ ions are incorporated into the glass network as NbO6 octahedra, substituting BO4 groups.

  1. 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.

  2. Application of the Novel 5-chloro-2,2,3,3,4,4,5,5-octafluoro-1-pentyl Chloroformate Derivatizing Agent for the Direct Determination of Highly Polar Water Disinfection Byproducts

    EPA Science Inventory

    A novel derivatizing agent, 5-chloro-2,2,3,3,4,4,5,5-octafluoropentyl chloroformate (ClOFPCF), was synthesized and tested as a reagent for direct water derivatization of highly polar and hydrophilic analytes. Its analytical performance satisfactorily compared to a perfluorinated ...

  3. Characterization of the 5' and 3' untranslated regions in murine mdm2 mRNAs.

    PubMed

    Mendrysa, S M; McElwee, M K; Perry, M E

    2001-02-01

    The murine double minute 2 (mdm2) gene is essential for embryogenesis in mice that express the p53 tumor suppressor protein. Mdm2 levels must be regulated tightly because overexpression of mdm2 contributes to tumorigenesis. We investigated whether the 5' and 3' untranslated regions (UTRs) of murine mdm2 affect the expression of MDM2 proteins. Induction of mdm2 expression by p53 results in synthesis of an mdm2 mRNA with a short 5' UTR. The long 5' UTR increases internal initiation of translation of a minor MDM2 protein, p76(MDM2), without affecting the efficiency of translation of the full-length p90(MDM2). We discovered two alternative 3' untranslated regions in murine mdm2 mRNA expressed in the testis. The longer 3' UTR contains a consensus instability element, but mdm2 mRNAs containing the long and short 3' UTRs have comparable half-lives. The 3' UTRs do not affect either initiation codon use or translation efficiency. Thus, the murine 5' UTR, but not the 3'UTR, influences the ratio of the two MDM2 proteins but neither UTR affects MDM2 abundance significantly.

  4. Structure and dielectric dispersion in cubic-like 0.5K0.5Na0.5NbO3-0.5Na1/2Bi1/2TiO3 ceramic

    NASA Astrophysics Data System (ADS)

    Liu, Laijun; Knapp, Michael; Schmitt, Ljubomira Ana; Ehrenberg, Helmut; Fang, Liang; Fuess, Hartmut; Hoelzel, Markus; Hinterstein, Manuel

    2016-05-01

    The nature of the cubic-like state in the lead-free piezoelectric ceramics 0.5K0.5Na0.5NbO3-0.5Na1/2Bi1/2TiO3 (KNN-50BNT) has been examined in detail by synchrotron x-ray diffraction (SD), selected-area electron diffraction (SAED), neutron diffraction (ND), and temperature-dependent dielectric characterization. The SD pattern of KNN-50BNT presents a pure perovskite structure with pseudocubic symmetry. However, superlattice reflections were observed by SAED and completely indexed by tetragonal symmetry with P4bm space group in ND pattern. The relaxor behavior of KNN-50BNT is compared with Pb-based and Ba-based relaxors and discussed in the framework of the Vogel-Fulcher law and the new glass model. The KNN-50BNT ceramic exhibits the strongest dielectric dispersion among them.

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

    EPA Science Inventory

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

  6. Unusual electronic behavior in the polycrystalline metal organic framework [(CH3)2NH2][Na0.5Fe0.5(HCOO)3

    NASA Astrophysics Data System (ADS)

    Sieradzki, Adam; Trzmiel, Justyna; Ptak, Maciej; Mączka, Mirosław

    2015-11-01

    In this study, the dielectric properties of a polycrystalline metal organic framework [(CH3)2NH2][Na0.5Fe0.5(HCOO)3] (DMNaFe) sample were investigated. The DMNaFe sample exhibited a typical relaxor-like relaxation response in addition to a ferroelastic order-disorder phase transition. Analysis of the frequency dependence of the complex permittivity revealed the characteristic two-power-law dipolar glass relaxor behavior of the DMNaFe, indicating complex cluster formation in the material. Moreover, an unusual transformation associated with the ferroelastic phase transition from the generalized Mittag-Leffler relaxation pattern (low-temperature ordered phase) to the Havriliak-Negami one (high-temperature disordered phase) was detected. The relaxation data obtained for the investigated sample were interpreted based on the stochastic approach to relaxation processes. [Figure not available: see fulltext.

  7. Fluorescent and nonfluorescent crystals of N-(3,5-dihalogenosalicylidene)-2-methoxyaniline

    NASA Astrophysics Data System (ADS)

    Tsuchimoto, Masanobu; Yoshida, Narihiro; Sugimoto, Atsuki; Teramoto, Naozumi; Nakajima, Kiyohiko

    2016-02-01

    Crystals of N-(3,5-diXsalicylidene)-2-methoxyaniline (X = fluoro, chloro, bromo, and iodo) were prepared, and their structural and luminescence properties in the solid state were investigated. Only fluorescent orange crystals were obtained for N-(3,5-difluorosalicylidene)-2-methoxyaniline (1). Both fluorescent orange crystals (2a) and nonfluorescent red-orange crystals (2b) were obtained for N-(3,5-dichlorosalicylidene)-2-methoxyaniline. Slightly fluorescent orange crystals were obtained for N-(3,5-dibromosalicylidene)-2-methoxyaniline (3) and N-(3,5-diiodosalicylidene)-2-methoxyaniline (4). Fluorescence spectra of 1, 2a, 3, and 4 in the solid state show a fluorescence band at around 600 nm by excitation at 480 nm. The fluorescence intensities were in the order 1 > 2a > 3 > 4. X-ray crystal-structure analyses of 1, 2a, and 2b were obtained. The N-salicylideneaniline molecules in all of the crystals have planar structures. The molecules in both 1 and 2b take the enol form, while the molecules in 2a take the cis-keto form. The crystals 2a include water of crystallization, which is hydrogen bonded to the adjacent N-salicylideneaniline molecules. Molecules in fluorescent 2a are arranged in stacks along the a-axis to form a columnar structure in the crystals. In contrast, molecules in nonfluorescent 2b are strongly π-π stacked to form dimers in crystals. The orange crystals 2a were transformed to the red-orange crystals 2b by removal of water of crystallization upon heating at 70 °C.

  8. Crystal and molecular structure of the coordination compounds of Er{sup 3+} with 1-(methoxydiphenylphosphoryl)-2-diphenylphosphorylbenzene [ErL{sub 2}{sup 1}(NO{sub 3}){sub 2}]{sub 2}[Er(NO{sub 3}){sub 2}(H{sub 2}O){sub 5}]{sub 0.333}(NO{sub 3}){sub 2.333} · 2.833H{sub 2}O and its ethyl substituted derivative [ErL{sub 2}{sup 2}(NO{sub 3}){sub 2}][Er(NO{sub 3}){sub 5}]{sub 0.5} · 0.5H{sub 2}O

    SciTech Connect

    Polyakova, I. N.; Baulin, V. E.; Ivanova, I. S.; Pyatova, E. N.; Sergienko, V. S.; Tsivadze, A. Yu.

    2015-01-15

    The coordination compounds of Er{sup 3+} with 1-(methoxydiphenylphosphoryl)-2-diphenylphosphorylbenzene [ErL{sub 2}{sup 1}(NO{sub 3}){sub 2}]{sub 2}[Er(NO{sub 3}){sub 2}(H{sub 2}O){sub 5}]{sub 0.333}(NO{sub 3}){sub 2.333} · 2.833H{sub 2}O (I) and its ethyl substituted derivative [ErL{sub 2}{sup 2}(NO{sub 3}){sub 2}][Er(NO{sub 3}){sub 5}]{sub 0.5} · 0.5H{sub 2}O (II) are synthesized and their crystal structures are studied. I and II contain [ErL{sub 2}(NO{sub 3}){sub 2}]{sup +} complex cations of identical composition and close structure. The eight-vertex polyhedron of the Er atom in the shape of a distorted octahedron with two split trans vertices is formed by the O atoms of the phosphoryl groups of L ligands and nitrate anions. L ligands close nine-membered metallocycles. The structures contain spacious channels which are populated differently, namely, by disordered [Er(NO{sub 3}){sub 2}(H{sub 2}O){sub 5}]{sup +} complex cations, NO{sub 3}{sup −} anions, and crystallization water molecules in I and disordered [Er(NO{sub 3}){sub 5}]{sup 2−} complex anions and crystallization water molecules in II. The IR spectra of I and II are studied.

  9. PREPARATION, CHARACTERIZATION AND ACTIVITY OF AL2O3-SUPPORTED V2O5 CATALYSTS

    EPA Science Inventory

    A series of activated alumina supported vanadium oxide catalysts with various V2O5 loadings ranging from 5 to 25 wt% has been prepared by wet impregnation technique. A combination of various physico-chemical techniques such as BET surface areas, oxygen chemisorption, X-ray diffra...

  10. 1,3,2,5-Diazadiborinine featuring nucleophilic and electrophilic boron centres.

    PubMed

    Wu, Di; Kong, Lingbing; Li, Yongxin; Ganguly, Rakesh; Kinjo, Rei

    2015-01-01

    The seminal discovery in 1865 by Kekulé that benzene nucleus exists with cyclic skeleton is considered to be the beginning of aromatic chemistry. Since then, a myriad of cyclic molecules displaying aromatic property have been synthesized. Meanwhile, borazine (B3N3H6), despite the isostructural and isoelectronic relationships with benzene, exhibits little aromaticity. Herein, we report the synthesis of a 1,3,2,5-diazadiborinine (B2C2N2R6) derivative, a hybrid inorganic/organic benzene, and we present experimental and computational evidence for its aromaticity. In marked contrast to the reactivity of benzene, borazine, and even azaborinines previously reported, 1,3,2,5-diazadiborinine readily forms the adducts with methyl trifluoromethanesulfonate and phenylacetylene without any catalysts. Moreover, 1,3,2,5-diazadiborine activates carbon dioxide giving rise to a bicycle[2,2,2] product, and the binding process was found to be reversible. These results, thus, demonstrate that 1,3,2,5-diazadiborinine features both nucleophilic and electrophilic boron centres, with a formal B(+I)/B(+III) mixed valence system, in the aromatic six-membered B2C2N2 ring. PMID:26073993

  11. 1,3,2,5-Diazadiborinine featuring nucleophilic and electrophilic boron centres

    PubMed Central

    Wu, Di; Kong, Lingbing; Li, Yongxin; Ganguly, Rakesh; Kinjo, Rei

    2015-01-01

    The seminal discovery in 1865 by Kekulé that benzene nucleus exists with cyclic skeleton is considered to be the beginning of aromatic chemistry. Since then, a myriad of cyclic molecules displaying aromatic property have been synthesized. Meanwhile, borazine (B3N3H6), despite the isostructural and isoelectronic relationships with benzene, exhibits little aromaticity. Herein, we report the synthesis of a 1,3,2,5-diazadiborinine (B2C2N2R6) derivative, a hybrid inorganic/organic benzene, and we present experimental and computational evidence for its aromaticity. In marked contrast to the reactivity of benzene, borazine, and even azaborinines previously reported, 1,3,2,5-diazadiborinine readily forms the adducts with methyl trifluoromethanesulfonate and phenylacetylene without any catalysts. Moreover, 1,3,2,5-diazadiborine activates carbon dioxide giving rise to a bicycle[2,2,2] product, and the binding process was found to be reversible. These results, thus, demonstrate that 1,3,2,5-diazadiborinine features both nucleophilic and electrophilic boron centres, with a formal B(+I)/B(+III) mixed valence system, in the aromatic six-membered B2C2N2 ring. PMID:26073993

  12. Synthesis, crystal structures and theoretical calculations of new 1-[2-(5-chloro-2-benzoxazolinone-3-yl)acetyl]-3,5-diphenyl-4,5-dihydro-(1H)-pyrazoles

    NASA Astrophysics Data System (ADS)

    Gökşen, Umut Salgın; Alpaslan, Yelda Bingöl; Kelekçi, Nesrin Gökhan; Işık, Şamil; Ekizoğlu, Melike

    2013-05-01

    1-[2-(5-Chloro-2-benzoxazolinone-3-yl)acetyl]-3-phenyl-5-(3-methoxyphenyl)-4,5-dihydro-(1H)-pyrazole (5a), 1-[2-(5-chloro-2-benzoxazolinone-3-yl)acetyl]-3-phenyl-5-(3,4-dimethoxyphenyl)-4,5-dihydro-(1H)-pyrazole (5b) and 1-[2-(5-chloro-2-benzoxazolinone-3-yl)acetyl]-3-(4-methylphenyl)-5-(2,3-dimethoxyphenyl)-4,5-dihydro-(1H)-pyrazole (5c) were synthesized. The crystal and molecular structures of the compounds 5a, 5b and 5c were determined by elemental analyses, IR, 1H NMR, ESI-MS and single-crystal X-ray diffraction. DFT method with 6-31G(d,p) basis set was used to calculate the optimized geometrical parameters, vibrational frequencies and chemical shift values. The calculated vibrational frequencies and chemical shift values were compared with experimental IR and 1H NMR values. The results represented that there was a good agreement between experimental and calculated values of the compounds 5a-5c. In addition, DFT calculations of the compounds, molecular electrostatic potentials (MEPs) and frontier molecular orbitals were performed at B3LYP/6-31G(d,p) level of theory. Furthermore, compounds were tested against three Gram-positive bacteria: Staphylococcus aureus ATCC 29213 (American Type Culture Collection), methicillin resistant S. aureus (MRSA) ATCC 43300 and Enterococcus faecalis ATCC 29212; two Gram negative bacteria: Escherichia coli ATCC 25922 and Pseudomonas aeruginosa ATCC 27853; and three fungi: Candida albicans ATCC 90028, Candida krusei ATCC 6258 and Candida parapsilosis ATCC 90018. In general, all of the compounds were found to be slightly active against tested microorganisms.

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

    SciTech Connect

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

    1992-01-01

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

  14. Discovery of 5-benzyl-3-phenyl-4,5-dihydroisoxazoles and 5-benzyl-3-phenyl-1,4,2-dioxazoles as potent firefly luciferase inhibitors.

    PubMed

    Poutiainen, Pekka K; Palvimo, Jorma J; Hinkkanen, Ari E; Valkonen, Arto; Väisänen, Topi K; Laatikainen, Reino; Pulkkinen, Juha T

    2013-02-14

    Luciferase reporter assays are commonly used in high-throughput screening methods. Here, we report new firefly luciferase (FLuc) inhibitors based on 5-benzyl-3-phenyl-4,5-dihydroisoxazoles and 5-benzyl-3-phenyl-1,4,2-dioxazoles, which showed up as "false positives" in a luciferase reporter gene-based assay for nuclear receptor antagonists. The inhibition was shown to be noncompetitive for both natural enzyme substrates (d-luciferin and ATP) and selective to FLuc and proven to arise from a direct interaction between the enzyme and the inhibitor. Of the 63 evaluated compounds, 28 showed significantly better inhibition potency than the well-known inhibitor resveratrol (IC(50) = 59 nM), with five compounds having distinctly subnanomolar IC(50) values. The most efficient compounds inhibited the luminescence at concentrations lower than (1)/(100) in comparison to resveratrol (lowest IC(50) = 0.26 nM) and can thus be considered to belong to the most potent FLuc inhibitors reported thus far. Overall, the novel inhibitors form a unique molecular library for structure-activity relationship (SAR) analyses.

  15. 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.

  16. In situ synthesis and hardness of TiC/Ti5Si3 composites on Ti-5Al-2.5Sn substrates by gas tungsten arc welding

    NASA Astrophysics Data System (ADS)

    Yan, Wen-qing; Dai, Le; Gui, Chi-bin

    2013-03-01

    TiC/Ti5Si3 composites were fabricated on Ti-5Al-2.5Sn substrates by gas tungsten arc welding (GTAW). Identification of the phases was performed using X-ray diffraction (XRD). The microstructures were analyzed using scanning electron microscopy (SEM) combined with energy-dispersive X-ray spectrometry (EDS) and optical microscopy (OM). The Vickers hardness was measured with a micro-hardness tester. The TiC/Ti5Si3 composites were obtained in a double-layer track, and the Vickers hardness of the track increased by two to three times compared with the Ti-5Al-2.5Sn substrate.

  17. 5-((3-Amidobenzyl)oxy)nicotinamides as Sirtuin 2 Inhibitors.

    PubMed

    Ai, Teng; Wilson, Daniel J; More, Swati S; Xie, Jiashu; Chen, Liqiang

    2016-04-14

    Derived from our previously reported human sirtuin 2 (SIRT2) inhibitors that were based on a 5-aminonaphthalen-1-yloxy nicotinamide core structure, 5-((3-amidobenzyl)oxy)nicotinamides offered excellent activity against SIRT2 and high isozyme selectivity over SIRT1 and SIRT3. Selected compounds also exhibited generally favorable in vitro absorption, distribution, metabolism, and excretion properties. Kinetic studies revealed that a representative SIRT2 inhibitor acted competitively against both NAD(+) and the peptide substrate, an inhibitory modality that was supported by our computational study. More importantly, two selected compounds exhibited significant protection against α-synuclein aggregation-induced cytotoxicity in SH-SY5Y cells. Therefore, 5-((3-amidobenzyl)oxy)nicotinamides represent a new class of SIRT2 inhibitors that are attractive candidates for further lead optimization in our continued effort to explore selective inhibition of SIRT2 as a potential therapy for Parkinson's disease. PMID:26982234

  18. Functional expression of 5-HT{sub 2A} receptor in osteoblastic MC3T3-E1 cells

    SciTech Connect

    Hirai, Takao; Kaneshige, Kota; Kurosaki, Teruko; Nishio, Hiroaki

    2010-05-28

    In the previous study, we reported the gene expression for proteins related to the function of 5-hydroxytryptamine (5-HT, serotonin) and elucidated the expression patterns of 5-HT{sub 2} receptor subtypes in mouse osteoblasts. In the present study, we evaluated the possible involvement of 5-HT receptor subtypes and its inactivation system in MC3T3-E1 cells, an osteoblast cell line. DOI, a 5-HT{sub 2A} and 5-HT{sub 2C} receptor selective agonist, as well as 5-HT concentration-dependently increased proliferative activities of MC3T3-E1 cells in their premature period. This effect of 5-HT on cell proliferation were inhibited by ketanserin, a 5-HT{sub 2A} receptor specific antagonist. Moreover, both DOI-induced cell proliferation and phosphorylation of ERK1 and 2 proteins were inhibited by PD98059 and U0126, selective inhibitors of MEK in a concentration-dependent manner. Furthermore, treatment with fluoxetine, a 5-HT specific re-uptake inhibitor which inactivate the function of extracellular 5-HT, significantly increased the proliferative activities of MC3T3-E1 cells in a concentration-dependent manner. Our data indicate that 5-HT fill the role for proliferation of osteoblast cells in their premature period. Notably, 5-HT{sub 2A} receptor may be functionally expressed to regulate mechanisms underlying osteoblast cell proliferation, at least in part, through activation of ERK/MAPK pathways in MC3T3-E1 cells.

  19. Isoxazolium N-ylides and 1-oxa-5-azahexa-1,3,5-trienes on the way from isoxazoles to 2H-1,3-oxazines

    PubMed Central

    Novikov, Mikhail S; Gorbunova, Yelizaveta G; Galenko, Ekaterina E; Mikhailov, Kirill I; Pakalnis, Viktoriia V; Avdontceva, Margarita S

    2014-01-01

    Summary Theoretical and experimental studies of the reaction of isoxazoles with diazo compounds show that the formation of 2H-1,3-oxazines proceeds via the formation of (3Z)-1-oxa-5-azahexa-1,3,5-trienes which undergo a 6π-cyclization. The stationary points corresponding to the probable reaction intermediates, isoxazolium N-ylides, were located by DFT calculations at the B3LYP/6-31G(d) level only for derivatives without a substituent in position 3 of the isoxazole ring. These isoxazolium N-ylides are thermodynamically and kinetically very unstable. According to the calculations and experimental results 2H-1,3-oxazines are usually more thermodynamically stable than the corresponding open-chain isomers, (3Z)-1-oxa-5-azahexa-1,3,5-trienes. The exception are oxaazahexatrienes derived from 5-alkoxyisoxazoles, which are thermodynamically more stable than the corresponding 2H-1,3-oxazines. Therefore, the reaction of diazo esters with 5-alkoxyisoxazoles is a good approach to 1,4-di(alkoxycarbonyl)-2-azabuta-1,3-dienes. The reaction conditions for the preparation of aryl- and halogen-substituted 2H-1,3-oxazines and 1,4-di(alkoxycarbonyl)-2-azabuta-1,3-dienes from isoxazoles were investigated. PMID:25246948

  20. Preparation of 7-hydroxy-2-oxoindolin-3-ylacetic acid and its [13C2], [5-n-3H], and [5-n-3H]-7-O-glucosyl analogues for use in the study of indol-3-ylacetic acid catabolism

    NASA Technical Reports Server (NTRS)

    Lewer, P.; Bandurski, R. S. (Principal Investigator)

    1987-01-01

    An improved synthesis of 7-hydroxy-2-oxoindolin-3-ylacetic acid via the base-induced condensation reaction between oxalate esters and 7-benzyloxyindolin-2-one is described. 7-Benzyloxyindolin-2-one was prepared in four steps and 50% overall yield from 3-hydroxy-2-nitrotoluene. The yield of the title compound from 7-benzyloxyindolin-2-one was 56%. This route was used to prepare 7-hydroxy-2-oxoindolin-3-yl[13C2]acetic acid in 30% yield from [13C2]oxalic acid dihydrate. The method could not be extended to the preparation of the corresponding [14C2]-compound. However, an enzyme preparation from Zea mays roots catalysed the conversion of carrier-free [5-n-3H]indol-3-ylacetic acid with a specific activity of 16.7 Ci mmol-1 to a mixture of 7-hydroxy-2-oxo[5-n-3H]indolin-3-ylacetic acid and its [5-n-3H]-7-O-glucoside in ca. 3 and 40% radiochemical yield respectively. The glucoside was converted into the 7-hydroxy compound in 80% yield by means of beta-glucosidase.

  1. Alcohol Chemistry: Tentative Detections of Two New Interstellar Big Molecules CH_3OC_2H_5 and (C_2H_5)_2O

    NASA Astrophysics Data System (ADS)

    Kuan, Y.-J.; Charnley, S. B.; Wilson, T. L.; Ohishi, M.; Huang, H.-C.; Snyder, L. E.

    1999-05-01

    Recent modeling of gas-grain chemistry demonstrated that many of the organic species are not the products of grain-surface reactions but are in fact synthesized in the warm gas from simpler species produced on grains. To test gas-grain chemistry, in particular alcohol chemistry, we have thus searched for (C_2H_5)_2O (diethyl ether) and CH_3OC_2H_5 (methyl ethyl ether), using the NRAO 12-m, in the giant molecular cloud cores Sgr B2(N), W51 e1/e2 and Orion-KL, where alcohols have been evaporated from ice mantles. In addition, we have also used the BIMA array to observe the 3-mm transitions of the two molecules toward Sgr B2. The preliminary 12-m results indicate clean detections of various line transitions of the two molecular species in the 1-mm, 2-mm and 3-mm regimes in all 3 molecular cloud cores. Furthermore our BIMA maps show a clear concentration of CH_3OH toward Sgr B2(N), the Large Molecule Heimat; sole detections of CH_3OC_2H_5 and (C_2H_5)_2O toward Sgr B2(N), instead of the more evolved Sgr B2(M), are also observed unambiguously as predicted by alcohol chemistry. Our detections of the two complex molecules not only further confirm the gas-grain chemistry but also require specifically that methanol (CH_3OH) and ethanol (C_2H_5OH) to be formed in grain mantles. In addition, the detections of diethyl ether and methyl ethyl ether lead to the discovery of two new molecules, including the largest ever, (C_2H_5)_2O. This work was partially supported by: NSC grants 87-2112-M-003-007 and 88-2112-M-003-013 of Taiwan, National Taiwan Normal University, Academia Sinica Institute of Astronomy and Astrophysics, NSF AST 96-13999, the University of Illinois, and NASA's Exobiology Program.

  2. Syntheses and Promising Properties of Dense Energetic 5,5'-Dinitramino-3,3'-azo-1,2,4-oxadiazole and Its Salts.

    PubMed

    Tang, Yongxing; Gao, Haixiang; Mitchell, Lauren A; Parrish, Damon A; Shreeve, Jean'ne M

    2016-02-24

    A planar energetic molecule with high density, 5,5'-dinitramino-3,3'-azo-1,2,4-oxadiazole (4), was obtained by the nitration of 5,5'-diamino-3,3'-azo-1,2,4-oxadiazole using 100 % nitric acid. In addition, selected nitrogen-rich salts were prepared. Of them, the neutral compound 4 and its hydroxylammonium salt, 6, were further confirmed by single-crystal X-ray diffraction. Physicochemical and energetic properties including density, thermal stability, and sensitivity were investigated. The energetic performance from the calculated heats of formation and experimental densities indicates that many of them have potential applications as energetic materials.

  3. 2D→3D polycatenated and 3D→3D interpenetrated metal–organic frameworks constructed from thiophene-2,5-dicarboxylate and rigid bis(imidazole) ligands

    SciTech Connect

    Erer, Hakan; Yeşilel, Okan Zafer; Arıcı, Mürsel; Keskin, Seda; Büyükgüngör, Orhan

    2014-02-15

    Hydrothermal reactions of rigid 1,4-bis(imidazol-1-yl)benzene (dib) and 1,4-bis(imidazol-1-yl)-2,5-dimethylbenzene (dimb) with deprotonated thiophene-2,5-dicarboxylic acid (H{sub 2}tdc) in the presence of Zn(II) and Cd(II) salts in H{sub 2}O produced three new metal–organic frameworks, namely, [Zn(µ-tdc)(H{sub 2}O)(µ-dib)]{sub n} (1), [Cd(µ-tdc)(H{sub 2}O)(µ-dib)]{sub n} (2), and ([Cd{sub 2}(µ{sub 3}-tdc){sub 2}(µ-dimb){sub 2}]·(H{sub 2}O)){sub n}(3). These MOFs were characterized by FT-IR spectroscopy, elemental, thermal (TG, DTA, DTG and DSC), and single-crystal X-ray diffraction analyses. Isomorphous complexes 1 and 2 reveal polycatenated 2D+2D→3D framework based on an undulated (4,4)-sql layer. Complex 3 exhibits a new 4-fold interpenetrating 3D framework with the point symbol of 6{sup 6}. Molecular simulations were used to assess the potentials of the complexes for H{sub 2} storage application. Moreover, these coordination polymers exhibit blue fluorescent emission bands in the solid state at room temperature. - Graphical abstract: In this study, hydrothermal reactions of rigid 1,4-bis(imidazol-1-yl)benzene (dib) and 1,4-bis(imidazol-1-yl)-2,5-dimethylbenzene (dimb) with deprotonated thiophene-2,5-dicarboxylic acid (H{sub 2}tdc) in the presence of Zn(II) and Cd(II) salts in H{sub 2}O produced three new metal–organic frameworks. Isomorphous complexes 1 and 2 reveal polycatenated 2D+2D→3D framework based on an undulated (4,4)-sql layer. Complex 3 exhibits a new 4-fold interpenetrating 3D framework with the point symbol of 6{sup 6}. Molecular simulations were used to assess the potentials of the complexes for H{sub 2} storage application. These coordination polymers exhibit blue fluorescent emission bands in the solid state at room temperature. Display Omitted - Highlights: • Complexes 1 and 2 display polycatenated 2D+2D→3D framework. • Complex 3 exhibits a new 4-fold interpenetrating 3D framework. • Complex 1 adsorbs the highest amount of

  4. The ML1Nx2 Phosphatidylinositol 3,5-Bisphosphate Probe Shows Poor Selectivity in Cells.

    PubMed

    Hammond, Gerald R V; Takasuga, Shunsuke; Sasaki, Takehiko; Balla, Tamas

    2015-01-01

    Phosphatidylinositol (3,5)-bisphosphate (PtdIns(3,5)P2) is a quantitatively minor phospholipid in eukaryotic cells that plays a fundamental role in regulating endocytic membrane traffic. Despite its clear importance for cellular function and organism physiology, mechanistic details of its biology have so far not been fully elucidated. In part, this is due to a lack of experimental tools that specifically probe for PtdIns(3,5)P2 in cells to unambiguously identify its dynamics and site(s) of action. In this study, we have evaluated a recently reported PtdIns(3,5)P2 biosensor, GFP-ML1Nx2, for its veracity as such a probe. We report that, in live cells, the localization of this biosensor to sub-cellular compartments is largely independent of PtdIns(3,5)P2, as assessed after pharmacological, chemical genetic or genomic interventions that block the lipid's synthesis. We therefore conclude that it is unwise to interpret the localization of ML1Nx2 as a true and unbiased biosensor for PtdIns(3,5)P2.

  5. 2-Amino-5-methyl­pyridinium 1H-pyrazole-3,5-dicarboxyl­ate trihydrate

    PubMed Central

    Shahani, Tara; Fun, Hoong-Kun; Hemamalini, Madhukar

    2010-01-01

    In the title compound, 2C6H9N2 +·C5H2N2O4 2−·3H2O, the 1H-pyrazole-3,5-dicarboxyl­ate anion is close to planar [maximum deviation = 0.208 (1) Å]. The two distinct 2-amino-5-methyl­pyridinium cations are also almost planar, with maximum deviations of 0.018 (2) and 0.014 (2) Å. In the crystal, pairs of inter­molecular N—H⋯O and O—H⋯O hydrogen bonds connect neighbouring mol­ecules into dimers, generating R 2 2(8) and R 2 4(8) ring motifs, respectively. Further inter­molecular N—H⋯O, O—H⋯O and C—H⋯O hydrogen bonds link the mol­ecules into a three-dimensional network. PMID:21589058

  6. Molecular Mechanisms of 2, 3′, 4, 4′, 5-Pentachlorobiphenyl-Induced Thyroid Dysfunction in FRTL-5 Cells

    PubMed Central

    Guo, Hongwei; Li, Wen; Tang, Jinmei; Xu, Bojin; Sun, Minne; Ding, Guoxian; Jiang, Lin; Cui, Dai; Zheng, Xuqin; Duan, Yu

    2015-01-01

    Polychlorinated biphenyls (PCBs) can severely interfere with multiple animals and human systems. To explore the molecular mechanisms underlying 2, 3′, 4, 4′, 5- pentachlorobiphenyl (PCB118)-induced thyroid dysfunction, Fischer rat thyroid cell line-5(FRTL-5) cells were treated with either different concentrations of PCB118 or dimethyl sulfoxide (DMSO). The effects of PCB118 on FRTL-5 cells viability and apoptosis were assessed by using a Cell Counting Kit-8 assay and apoptosis assays, respectively. Quantitative real-time polymerase chain reaction was used to quantify protein kinase B (Akt), Forkhead box protein O3a (FoxO3a), and sodium/iodide symporter (NIS) mRNA expression levels. Western blotting was used to detect Akt, phospho-Akt (p-Akt), FoxO3a, phospho-FoxO3a (p-FoxO3a), and NIS protein levels. Luciferase reporter gene technology was used to detect the transcriptional activities of FoxO3a and NIS promoters. The effects of the constitutively active Akt (CA-Akt) and dominant-negative Akt (DN-Akt) plasmids on p-Akt, p-FoxO3a, and NIS levels were examined in PCB118-treated FRTL-5 cells. The effects of FoxO3a siRNA on FoxO3a, p-FoxO3a, and NIS protein levels were examined in the PCB118-treated FRTL-5 cells. The effects of pcDNA3 (plsmid vectors designed for high-level stable and transient expression in mammalian host)-FoxO3a on NIS promoter activity were examined in the PCB118-treated FRTL-5 cells. Our results indicated that relatively higher PCB118 concentrations can inhibit cell viability in a concentration- and time-dependent manner. Akt, p-Akt, and p-FoxO3a protein or mRNA levels increased significantly in PCB118-treated groups and NIS protein and mRNA levels decreased considerably compared with the control groups. FoxO3a promoter activity increased significantly, whereas NIS promoter activity decreased. These effects on p-FoxO3a and NIS could be decreased by the DN-Akt plasmid, enhanced by the CA-Akt plasmid, and blocked by FoxO3a siRNA. The overexpressed

  7. 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.

  8. Synthesis and herbicidal activity of 2-(substituted phenoxyacetoxy)alkyl-5,5-dimethyl-1,3,2-dioxaphosphinan-2-one.

    PubMed

    Wang, Wei; He, Hong-Wu; Zuo, Na; He, Hai-Feng; Peng, Hao; Tan, Xiao-Song

    2012-08-01

    A series of 2-(substituted phenoxyacetoxy)alkyl-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ones IIa-s were designed and synthesized on the basis of the previous work for the modification of alkylphosphonates I, and their structures were confirmed by (1)H NMR, (31)P NMR, (13)C NMR, IR, MS, and elemental analysis. Their herbicidal activities against seven species of weeds were evaluated in a greenhouse. A part of the title compounds such as IIa-g, IIk, IIo, and IIr exhibited significant postemergence herbicidal activity against Abutilon theophrasti, Brassica juncea, Amaranthus retroflexus, and Eclipta prostrate at a dosage of 150 g ai/ha. Structure-activity relationship analyses indicated that the introduction of a phosphorus-containing heterocyclic ring had a favorable effect on herbicidal activity, and their herbicidal activity could be further increased by a reasonable combination of X, Y, and R in parent structure II. It could be found that the title compounds IIa 2-[(2,4-dichlorophenoxy)acetoxy](methyl)methyl-5,5-dimethyl-1,3,2-dioxaphosphinan-2-one and IIr 2-[(4-chloro-2-methyl-phenoxy)acetoxy](methyl)methyl-5,5-dimethyl-1,3,2-dioxaphosphinan-2-one possess high activity and a broad spectrum against all of the test broadleaf weeds with 70-100% inhibition effect at a dosage of 75 g ai/ha, and the title compounds IIa and IIr are safe for corn and wheat at a dosage of 150 g ai/ha. Furthermore, the title compound IIa possesses low rat toxicity. These results suggest that the title compounds IIa and IIr could be potential and selective postemergence herbicides for further development.

  9. Topochemical reduction of the Ruddlesden-Popper phases Sr2Fe(0.5)Ru(0.5)O4 and Sr3(Fe(0.5)Ru(0.5))2O7.

    PubMed

    Denis Romero, Fabio; Gianolio, Diego; Cibin, Giannantonio; Bingham, Paul A; d'Hollander, Jeanne-Clotilde; Forder, Susan D; Hayward, Michael A

    2013-10-01

    Reaction of the Ruddlesden-Popper phases Sr2Fe(0.5)Ru(0.5)O4 and Sr3(Fe(0.5)Ru(0.5))2O7 with CaH2 results in the topochemical deintercalation of oxide ions from these materials and the formation of samples with average compositions of Sr2Fe(0.5)Ru(0.5)O(3.35) and Sr3(Fe(0.5)Ru(0.5))2O(5.68), respectively. Diffraction data reveal that both the n = 1 and n = 2 samples consist of two-phase mixtures of reduced phases with subtly different oxygen contents. The separation of samples into two phases upon reduction is discussed on the basis of a short-range inhomogeneous distribution of iron and ruthenium in the starting materials. X-ray absorption data and Mössbauer spectra reveal the reduced samples contain an Fe(3+) and Ru(2+/3+) oxidation state combination, which is unexpected considering the Fe(3+)/Fe(2+) and Ru(3+)/Ru(2+) redox potentials, suggesting that the local coordination geometry of the transition metal sites helps to stabilize the Ru(2+) centers. Fitted Mössbauer spectra of both the n = 1 and n = 2 samples are consistent with the presence of Fe(3+) cations in square planar coordination sites. Magnetization data of both materials are consistent with spin glass-like behavior.

  10. Cycloadditions of 1,2,3-Triazines Bearing C5-Electron Donating Substituents: Robust Pyrimidine Synthesis

    PubMed Central

    Glinkerman, Christopher M.; Boger, Dale L.

    2015-01-01

    The examination of the cycloaddition reactions of 1,2,3-triazines 17–19, bearing electron-donating substituents at C5, are described. Despite the noncomplementary 1,2,3-triazine C5 substituents, amidines were found to undergo a powerful cycloaddition to provide 2,5-disubstituted pyrimidines in excellent yields (42–99%; EDG = SMe > OMe > NHAc). Even select ynamines and enamines were capable of cycloadditions with 17, but not 18 or 19, to provide trisubstituted pyridines in modest yields (37–40% and 33% respectively). PMID:26172042

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

    NASA Astrophysics Data System (ADS)

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

    2010-09-01

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

  12. Ln3I5(S2N2)(S2)(THF)10 - a new type of molecular compounds.

    PubMed

    Fagin, A A; Fukin, G K; Cherkasov, A V; Shestakov, A F; Pushkarev, A P; Balashova, T V; Maleev, A A; Bochkarev, M N

    2016-03-21

    Unprecedented complexes of the composition Ln3I5(S2N2)(S2)(THF)10 were obtained in the reactions of neodymium and dysprosium iodide-nitrides with sulfur. The inorganic core of the molecules contains the cyclic fragments Ln(μ-S2)Ln, LnSNSN and LnSN. Ten of the fourteen atoms of the core are coplanar, the remaining four S2 and I2 atoms lie in the other two orthogonal planes. The dysprosium complex upon excitation with UV light exhibits the metal-centered luminescence characteristic of the Dy(3+) ion. Geometric parameters of the molecules, computational data, electron spectroscopy and fluorescence suggest the existence of some conjugation in the mentioned heterocycles. PMID:26842841

  13. Synthesis and luminescent properties of Sr3Al2O5Cl2: Eu2+, Dy3+ rod-like nanocrystals

    NASA Astrophysics Data System (ADS)

    Wang, Zhengliang; Zhang, Qiuhan; Rong, Meizhu; Tan, Huiying; Wang, Qin; Zhou, Qiang; Chen, Guo

    2016-08-01

    White long afterglow phosphor with nano-rods, Sr3Al2O5Cl2: Eu2+, Dy3+, has been successfully synthesized by the solid state reaction. Their structure, morphology, scanning electron microscopy, luminescent properties and long afterglow properties were investigated by X-ray diffraction, transmission electron microscopy luminescence spectra and the luminescence decay curve. The obtained phosphor Sr3Al2O5Cl2: Eu2+, Dy3+ exhibits two broad emission bands, which are located at ∼445 nm and ∼590 nm, respectively. White light can be observed from this phosphor with appropriate CIE values (x = 0.357, y = 0.332). The white afterglow duration of this phosphor is about 0.5 h (>0.35 mcd/m2).

  14. Polarization degree differences for the 3p2P3/2-3s2S1/2 transition of N4+(3p2P3/2) produced in N5+-He and N5+-H2 collisions

    NASA Astrophysics Data System (ADS)

    Liu, L.; Zhao, Y. Q.; Wang, J. G.; Janev, R. K.; Tanuma, H.

    2010-01-01

    The magnetic substate-selective single-electron-capture cross sections in collisions of N5+ with He and H2 are calculated using the two-center atomic orbital close-coupling method, and the polarization of emitted radiation from the excited state of N4+ is investigated for projectile energies between 1.2 and 7 keV/u. The polarization degrees for the 3p2P3/2-3s2S1/2 transition of N4+(3p2P3/2) produced in N5++He and N5++H2 electron-capture collisions are in general agreement with the experimental measurements. It is found both experimentally and theoretically that there exists a large difference between the polarization degrees of this radiation resulting from the N5++He and N5++H2 electron-capture collisions, namely, ~0.25 and ~0, respectively. By studying the time evolution of electron-capture dynamics in the two systems we have found that this difference is caused mainly by the difference in the interactions in the two systems at relatively small internuclear distances, consistent with the molecular picture of the collision dynamics.

  15. 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.

  16. Nb2O5-γ-Al2O3 nanofibers as heterogeneous catalysts for efficient conversion of glucose to 5-hydroxymethylfurfural

    NASA Astrophysics Data System (ADS)

    Jiao, Huanfeng; Zhao, Xiaoliang; Lv, Chunxiao; Wang, Yijun; Yang, Dongjiang; Li, Zhenhuan; Yao, Xiangdong

    2016-09-01

    One-dimensional γ-Al2O3 nanofibers were modified with Nb2O5 to be used as an efficient heterogeneous catalyst to catalyze biomass into 5-hydroxymethylfurfural (5-HMF). At low Nb2O5 loading, the niobia species were well dispersed on γ-Al2O3 nanofiber through Nb–O–Al bridge bonds. The interaction between Nb2O5 precursor and γ-Al2O3 nanofiber results in the niobia species with strong Lewis acid sites and intensive Brønsted acid sites, which made 5-HMF yield from glucose to reach the maximum 55.9~59.0% over Nb2O5-γ-Al2O3 nanofiber with a loading of 0.5~1 wt% Nb2O5 at 150 °C for 4 h in dimethyl sulfoxide. However, increasing Nb2O5 loading could lead to the formation of two-dimensional polymerized niobia species, three-dimensional polymerized niobia species and crystallization, which significantly influenced the distribution and quantity of the Lewis acid sites and Brönst acid sites over Nb2O5-γ-Al2O3 nanofiber. Lewis acid site Nbδ+ played a key role on the isomerization of glucose to fructose, while Brønsted acid sites are more active for the dehydration of generated fructose to 5-HMF. In addition, the heterogeneous Nb2O5-γ-Al2O3 nanofiber catalyst with suitable ratio of Lewis acid to Brönsted sites should display an more excellent catalytic performance in the conversion of glucose to 5-HMF.

  17. Nb2O5-γ-Al2O3 nanofibers as heterogeneous catalysts for efficient conversion of glucose to 5-hydroxymethylfurfural

    PubMed Central

    Jiao, Huanfeng; Zhao, Xiaoliang; Lv, Chunxiao; Wang, Yijun; Yang, Dongjiang; Li, Zhenhuan; Yao, Xiangdong

    2016-01-01

    One-dimensional γ-Al2O3 nanofibers were modified with Nb2O5 to be used as an efficient heterogeneous catalyst to catalyze biomass into 5-hydroxymethylfurfural (5-HMF). At low Nb2O5 loading, the niobia species were well dispersed on γ-Al2O3 nanofiber through Nb–O–Al bridge bonds. The interaction between Nb2O5 precursor and γ-Al2O3 nanofiber results in the niobia species with strong Lewis acid sites and intensive Brønsted acid sites, which made 5-HMF yield from glucose to reach the maximum 55.9~59.0% over Nb2O5-γ-Al2O3 nanofiber with a loading of 0.5~1 wt% Nb2O5 at 150 °C for 4 h in dimethyl sulfoxide. However, increasing Nb2O5 loading could lead to the formation of two-dimensional polymerized niobia species, three-dimensional polymerized niobia species and crystallization, which significantly influenced the distribution and quantity of the Lewis acid sites and Brönst acid sites over Nb2O5-γ-Al2O3 nanofiber. Lewis acid site Nbδ+ played a key role on the isomerization of glucose to fructose, while Brønsted acid sites are more active for the dehydration of generated fructose to 5-HMF. In addition, the heterogeneous Nb2O5-γ-Al2O3 nanofiber catalyst with suitable ratio of Lewis acid to Brönsted sites should display an more excellent catalytic performance in the conversion of glucose to 5-HMF. PMID:27666867

  18. PI(3,5)P2 biosynthesis regulates oligodendrocyte differentiation by intrinsic and extrinsic mechanisms

    PubMed Central

    Mironova, Yevgeniya A; Lenk, Guy M; Lin, Jing-Ping; Lee, Seung Joon; Twiss, Jeffery L; Vaccari, Ilaria; Bolino, Alessandra; Havton, Leif A; Min, Sang H; Abrams, Charles S; Shrager, Peter; Meisler, Miriam H; Giger, Roman J

    2016-01-01

    Proper development of the CNS axon-glia unit requires bi-directional communication between axons and oligodendrocytes (OLs). We show that the signaling lipid phosphatidylinositol-3,5-bisphosphate [PI(3,5)P2] is required in neurons and in OLs for normal CNS myelination. In mice, mutations of Fig4, Pikfyve or Vac14, encoding key components of the PI(3,5)P2 biosynthetic complex, each lead to impaired OL maturation, severe CNS hypomyelination and delayed propagation of compound action potentials. Primary OLs deficient in Fig4 accumulate large LAMP1+ and Rab7+ vesicular structures and exhibit reduced membrane sheet expansion. PI(3,5)P2 deficiency leads to accumulation of myelin-associated glycoprotein (MAG) in LAMP1+perinuclear vesicles that fail to migrate to the nascent myelin sheet. Live-cell imaging of OLs after genetic or pharmacological inhibition of PI(3,5)P2 synthesis revealed impaired trafficking of plasma membrane-derived MAG through the endolysosomal system in primary cells and brain tissue. Collectively, our studies identify PI(3,5)P2 as a key regulator of myelin membrane trafficking and myelinogenesis. DOI: http://dx.doi.org/10.7554/eLife.13023.001 PMID:27008179

  19. PI(3,5)P2 biosynthesis regulates oligodendrocyte differentiation by intrinsic and extrinsic mechanisms.

    PubMed

    Mironova, Yevgeniya A; Lenk, Guy M; Lin, Jing-Ping; Lee, Seung Joon; Twiss, Jeffery L; Vaccari, Ilaria; Bolino, Alessandra; Havton, Leif A; Min, Sang H; Abrams, Charles S; Shrager, Peter; Meisler, Miriam H; Giger, Roman J

    2016-01-01

    Proper development of the CNS axon-glia unit requires bi-directional communication between axons and oligodendrocytes (OLs). We show that the signaling lipid phosphatidylinositol-3,5-bisphosphate [PI(3,5)P2] is required in neurons and in OLs for normal CNS myelination. In mice, mutations of Fig4, Pikfyve or Vac14, encoding key components of the PI(3,5)P2 biosynthetic complex, each lead to impaired OL maturation, severe CNS hypomyelination and delayed propagation of compound action potentials. Primary OLs deficient in Fig4 accumulate large LAMP1(+) and Rab7(+) vesicular structures and exhibit reduced membrane sheet expansion. PI(3,5)P2 deficiency leads to accumulation of myelin-associated glycoprotein (MAG) in LAMP1(+)perinuclear vesicles that fail to migrate to the nascent myelin sheet. Live-cell imaging of OLs after genetic or pharmacological inhibition of PI(3,5)P2 synthesis revealed impaired trafficking of plasma membrane-derived MAG through the endolysosomal system in primary cells and brain tissue. Collectively, our studies identify PI(3,5)P2 as a key regulator of myelin membrane trafficking and myelinogenesis. PMID:27008179

  20. (R)-3,4,5-Tride-oxy-5,6-didehydro-1,2-O-(2,2,2-trichloro-ethyl-idene)-α-d-gluco-furan-ose-6,3-carbolactone: a new derivative of α-chloralose.

    PubMed

    Aburto-Luna, Violeta; Meza-León, Rosa-Luisa; Bernès, Sylvain

    2008-01-01

    THE TITLE COMPOUND [SYSTEMATIC NAME: (R)-2-trichloro-methyl-3a,3b,7a,8a-tetra-hydro-5H-pyrano[2',3':4,5]furano[2,3-d][1,3]dioxol-5-one], C(9)H(7)Cl(3)O(5), a triyclic system that contains a central α-d-furan-ose ring cis-fused with a dioxolane ring as well as a δ-lactone ring, exhibits a twisted conformation. The CCl(3) group has an axial orientation. The furan-ose ring approximates an envelope conformation due to the α,β-unsaturated lactone functionality. The asymmetric unit contains two independent mol-ecules with almost identical geometries. PMID:21201764

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

    DOEpatents

    Rasmussen, Paul George; Lawton, Richard Graham

    2014-06-03

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

  2. Is NO3/N2O5 chemistry a source of aerosol HNO3 in the San Joaquin Valley?

    NASA Astrophysics Data System (ADS)

    Minejima, C.; Wooldridge, P. J.; Cohen, R. C.

    2009-12-01

    Sensitive and continuous measurements of NO3 + N2O5 concentrations were made at Arvin from March 1 to March 30, 2007 using Thermal Dissociation-Laser Induced Fluorescence (TD-LIF) to investigate the role of NO3 and N2O5 as a cause of high ammonium nitrate (NH4NO3) aerosol concentrations in California’s San Joaquin Valley (SJV). NH4NO3 is produced via a reaction of HNO3 and NH3. And HNO3 is the limiting reagent for NH3 is emitted in large amount from agricultural sources and motor vehicles in the SJV. NO3 and N2O5 play an important part in producing HNO3. Nighttime production of HNO3 through a heterogeneous N2O5 reaction with H2O on aerosol surfaces was investigated by measuring the NO3 + N2O5 concentrations. Peak values of N2O5 mixing ratio often exceeded 100 pptv and ranged between 25-320 pptv. Size resolved particle number was measured to estimate aerosol surface load and it was found that heterogeneous N2O5 reaction with the estimated surface load could explain only up to a few % of HNO3 production. Here the necessary HNO3 production is calculated by assuming the aerosol lifetime with respect to deposition and/or transport out of PBL is 1 day. Other possible passes to produce HNO3 are the day time NO2 + OH reaction, nighttime NO3 + anthropogenic HC reactions, and NO3 + biogenic HC reactions. Contribution of each pass was estimated by auxiliary measurements and knowledge from literature. Daytime HNO3 production was calculated from the measured NO2 concentration at the nearest CARB site and OH concentration from literature to show that it may account for ~25 % of HNO3 required. Total non methane hydrocarbons (NMHCs), which is mostly anthropogenic, is measured at the CARB site. Assuming the similar compositions of NMHCs in Sacramento, NO3 + anthropogenic HCs are calculated to be as fast to explain 40 - 70 % of NO3 + N2O5 loss. HNO3 yield from these reactions are not well known. The upper limit of HNO3 production, however, can be estimated by assuming unity yield

  3. Histone H3 methylation at lysine 4 on the SLC2A5 gene in intestinal Caco-2 cells is involved in SLC2A5 expression.

    PubMed

    Inamochi, Yuko; Mochizuki, Kazuki; Osaki, Ayumi; Ishii, Takeshi; Nakayama, Tsutomu; Goda, Toshinao

    2010-01-29

    Histone H3 methylation at lysine 4 (K4) is associated with euchromatic regions and is thought to be important for the transcriptional activation of genes during differentiation. In this study, we found that di- and tri-methylation of histone H3 at K4 and acetylation of histones H3 and H4 from the promoter/enhancer to the transcribed region close to the transcription initiation site of the solute carrier family 2, member 5 (SLC2A5) gene, and its expression, were induced by differentiation of intestine-like Caco-2 cells. These effects were accompanied by contact inhibition of cell growth of these cells. Furthermore, these modifications were induced by co-treatment with a synthetic glucocorticoid hormone dexamethasone and a p44/42 mitogen-activated protein kinase inhibitor PD89059. Our results suggest that methylation of histone H3 at K4 and acetylation of histones H3 and H4 are involved in SLC2A5 gene induction associated with intestinal differentiation of Caco-2 cells.

  4. 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-...

  5. 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-...

  6. 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-...

  7. Accelerators (3/5)

    ScienceCinema

    None

    2016-07-12

    1a) Introduction and motivation 1b) History and accelerator types 2) Transverse beam dynamics 3a) Longitudinal beam dynamics 3b) Figure of merit of a synchrotron/collider 3c) Beam control 4) Main limiting factors 5) Technical challenges Prerequisite knowledge: Previous knowledge of accelerators is not required.

  8. Accelerators (3/5)

    SciTech Connect

    2009-07-07

    1a) Introduction and motivation 1b) History and accelerator types 2) Transverse beam dynamics 3a) Longitudinal beam dynamics 3b) Figure of merit of a synchrotron/collider 3c) Beam control 4) Main limiting factors 5) Technical challenges Prerequisite knowledge: Previous knowledge of accelerators is not required.

  9. (Z)-4-Amino-1,2,5-oxadiazole-3-carboxamide oxime

    PubMed Central

    Zhang, Hui; Jian, Fang-fang

    2009-01-01

    The asymmetric unit of the title compound, C3H5N5O2, contains three crystallograpically independent mol­ecules. In the crystal structure, inter­molecular N—H⋯N, N—H⋯O, O—H⋯N and O—H⋯O hydrogen bonds link the mol­ecules into a three-dimensional network. PMID:21578490

  10. The gene for creatine kinase, mitochondrial 2 (sarcomeric; CKMT2), maps to chromosome 5q13. 3

    SciTech Connect

    Richard, I.; Devaud, C. ); Cherif, D.; Cohen, D.; Beckmann, J.S. )

    1993-10-01

    YAC clones for the creatine kinase, mitochrondial 2 (sarcomeric; CKMT2), gene were isolated. One of these YACs was localized on chromosome 5q13.3 by fluorescence in situ hybridization. A polymorphic dinucleotide repeat (heterozygosity 0.77) was identified within the seventh intron of the CKMT2 gene. Genotyping of CEPH families allowed positioning of CKMT2 on the multipoint map of chromosome 5 between D5S424 and D5S428, distal to spinal muscular atrophy (SMA) (5q12-q14). 8 refs., 1 fig., 2 tabs.

  11. 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.

  12. 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

  13. Photoelectrochemical properties of Fe2O3-Nb2O5 films prepared by sol-gel method.

    PubMed

    Miyake, Hidekazu; Kozuka, Hiromitsu

    2005-09-29

    Fe2O3-Nb2O5 coating films of various Nb/(Fe + Nb) mole ratios were prepared on nesa silica glass substrates from Fe(NO3)3.9H2O - NbCl5 - CH3(CH2)2CH2OH - CH3COOH solutions by the sol-gel method. The photoanodic properties were studied in a three-electrode cell with an aqueous buffer solution of pH = 7 as the supporting electrolyte. The crystalline phases identified were alpha-Fe2O3 (Nb/(Fe + Nb) = 0), alpha-Fe2O3 + FeNbO4 (Nb/(Fe + Nb) = 0.25), FeNbO4 (Nb/(Fe + Nb) = 0.5), FeNbO4 + Nb2O5 (Nb/(Fe + Nb) = 0.75), and Nb2O5 (Nb/(Fe + Nb) = 1). When the Nb/(Fe + Nb) mole ratio increased from 0 to 0.25, the crystalline phases changed from alpha-Fe2O3 to alpha-Fe2O3 + FeNbO4, the photoanodic current under white light illumination increased, and the photoanodic current under monochromatized light illumination increased in both visible and ultraviolet regions. When the Nb/(Fe + Nb) ratio increased over 0.25, the crystalline phases changed to FeNbO4, FeNbO4 + Nb2O5, or Nb2O5, and the photoanodic current decreased. The sample consisting of alpha-Fe2O3 and FeNbO4 (Nb/(Fe + Nb) = 0.25) exhibited photoresponse extending to 600 nm and an IPCE of 18% at a wavelength of 325 nm. PMID:16853304

  14. Genetic and antigenic characterization of H5N1 viruses of clade 2.3.2.1 isolated in India.

    PubMed

    Bhat, Sushant; Bhatia, Sandeep; Pillai, Aravind S; Sood, Richa; Singh, Vikas Kumar; Shrivas, Om Prakash; Mishra, Suchitra K; Mawale, Namrata

    2015-11-01

    The recurrent circulation of highly pathogenic avian influenza (HPAI) H5N1 in Indian poultry since 2006 resulted in emergence of the viruses of distinct antigenic clades of haemagglutinin (HA) with the majority of the H5N1 outbreaks since 2011 belonging to clade 2.3.2.1. The present study was aimed to characterize the antigenic profile of a collection of H5N1 HPAI viruses of clade 2.3.2.1 isolated in India by applying antigenic cartography, serological data and phylogenetic analysis. Eleven H5N1 viruses (2 of clade 2.2 and 9 of clade 2.3.2.1) were selected based on genetic analysis and were further characterized by antigenic cartography analysis based on cross HI (hemagglutination inhibition) data. This study highlights the intercladal antigenic differences between clades 2.3.2.1 and 2.2 and the intracladal antigenic divergence among the clade 2.3.2.1 viruses. Five viruses of clade 2.3.2.1 were also studied for analysis of glycosylation pattern of Hemagglutinin (HA) gene and the growth kinetics analysis in MDCK cells in which the viruses CL03485/H5N1 and 03CL488/H5N1 showed better replication kinetics than other viruses. The study presents a baseline data of antigenicity and other factors that can be used in the selection of suitable H5 vaccine strains or HA donor viruses to develop H5 vaccine strains by reverse genetics or other methods for control of currently circulating H5N1 viruses in Indian region.

  15. The spatial variability of PM_{2.5} over Europe using satellite POLDER-3/PARASOL data

    NASA Astrophysics Data System (ADS)

    Bovchaliuk, A.

    2013-12-01

    The paper presents the results of the monthly mean PM_{2.5} analysis in the period from 2005 to 2013 over the Europe based on the connection between daily fine particle concentrations (PM_{2.5}) by surface in-situ measurements in AIRBASE network and column aerosol optical thickness (AOT) derived from POLDER-3/PARASOL satellite sensor. The regression function between PM_{2.5} and AOT was derived from measurements done over Europe in the period from April to October 2007. Considering 749 match-up data points over 20 fine particle monitoring sites, we found that the POLDER-3/PARASOL derived AOT at 865 nm is correlated with collocated PM_{2.5} measurements with a correlation coefficient 0.62 (RMS=3.26). According to the obtained linear regression {PM}_{2.5}=73.4×{AOT}_{865}+9.6, a significant offset caused an introduction of the threshold of 0.01 in monthly mean AOT for assessment of PM_{2.5} based on satellite data. Therefore, only PM_{2.5} values larger than 10.3 μg/ m^3 can be obtained using this method. According to results the monthly mean PM_{2.5} in the period from 2005 to 2013 over the Europe is usually characterised by values less than 12 μg/m^3 (classified as ``good'' by Air Quality Categories, AQC), but values ranging from 12 to 18 μg/m^3 (classified as ``moderate'') are found in the densely populated and industrial areas, such as the Netherlands, Belgium, the Ruhr and Danube area, Northern Italy, Poland, Romania and Eastern Ukraine. Additionally, the maximum values of PM_{2.5} over Eastern Europe are observed during forest, peat and agricultural wildfires in May 2006 (15-21 μg/m^3), April 2009 (14-18 μg/m^3) and August 2010 (35-55 μg/m^3, classified as ``unhealthy for sensitive groups''). An extended set of aerosol parameters including particle size distribution, complex refractive index, as well as parameters characterising aerosol particle shape and vertical distribution will be analysed in the future work.

  16. CXCR3/CCR5 pathways in metastatic melanoma patients treated with adoptive therapy and interleukin-2

    PubMed Central

    Bedognetti, D; Spivey, T L; Zhao, Y; Uccellini, L; Tomei, S; Dudley, M E; Ascierto, M L; De Giorgi, V; Liu, Q; Delogu, L G; Sommariva, M; Sertoli, M R; Simon, R; Wang, E; Rosenberg, S A; Marincola, F M

    2013-01-01

    Background: Adoptive therapy with tumour-infiltrating lymphocytes (TILs) induces durable complete responses (CR) in ∼20% of patients with metastatic melanoma. The recruitment of T cells through CXCR3/CCR5 chemokine ligands is critical for immune-mediated rejection. We postulated that polymorphisms and/or expression of CXCR3/CCR5 in TILs and the expression of their ligands in tumour influence the migration of TILs to tumours and tumour regression. Methods: Tumour-infiltrating lymphocytes from 142 metastatic melanoma patients enrolled in adoptive therapy trials were genotyped for CXCR3 rs2280964 and CCR5-Δ32 deletion, which encodes a protein not expressed on the cell surface. Expression of CXCR3/CCR5 in TILs and CXCR3/CCR5 and ligand genes in 113 available parental tumours was also assessed. Tumour-infiltrating lymphocyte data were validated by flow cytometry (N=50). Results: The full gene expression/polymorphism model, which includes CXCR3 and CCR5 expression data, CCR5-Δ32 polymorphism data and their interaction, was significantly associated with both CR and overall response (OR; P=0.0009, and P=0.007, respectively). More in detail, the predicted underexpression of both CXCR3 and CCR5 according to gene expression and polymorphism data (protein prediction model, PPM) was associated with response to therapy (odds ratio=6.16 and 2.32, for CR and OR, respectively). Flow cytometric analysis confirmed the PPM. Coordinate upregulation of CXCL9, CXCL10, CXCL11, and CCL5 in pretreatment tumour biopsies was associated with OR. Conclusion: Coordinate overexpression of CXCL9, CXCL10, CXCL11, and CCL5 in pretreatment tumours was associated with responsiveness to treatment. Conversely, CCR5-Δ32 polymorphism and CXCR3/CCR5 underexpression influence downregulation of the corresponding receptors in TILs and were associated with likelihood and degree of response. PMID:24129241

  17. 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.

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

    DOEpatents

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

    2001-05-01

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

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

    DOEpatents

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

    2001-01-01

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

  20. Photodissociation dynamics of superexcited O2: Dissociation channels O(5S) vs. O(3S)

    NASA Astrophysics Data System (ADS)

    Zhou, Yiyong; Meng, Qingnan; Mo, Yuxiang

    2014-07-01

    The photodissociation dynamics of O2, O2 + hυ → O(3P) + O(2p3(4S)3s, 3S/5S), has been studied by combining the XUV laser pump / UV laser probe and velocity map imaging methods in the photon energy range 14.64-15.20 eV. The fragment yield spectra of O(3S) and O(5S) and their velocity map images have been recorded using the state-selective (1+1) REMPI method to detect the fragments. The fragment yield spectra show resolved fine structure that arises from the predissociated Rydberg states I, I' and I″ (3ΠΩ = 0,1,2). The branching ratios between the two decay channels have been measured by one-photon ionization of the fragments O(3S) and O(5S) simultaneously. It is surprising to find that the dissociation cross sections for the production of O(5S) are larger than, or comparable to, those of O(3S) for the I and I' states, while the cross sections for the production of O(5S) are smaller than those of O(3S) for the I″ state. All fragments O(5S) arise from perpendicular transitions, which provides direct experimental evidence about the symmetry assignments of the states I, I' and I″ excited in this energy region. Although most of the fragments O(3S) arise from perpendicular transitions, some of them are from parallel transitions. Based on the calculated ab initio potential energy curves, we propose that the neutral dissociation into O(3P) + O(3S) occurs mainly via the interaction of the Rydberg states I, I', and I″ with the vibrational continuum of the diabatic 83Πu state (1π _u^{ - 1} (a^4 {Π}_u {)3}sσ _g ,^3 Π_u), while the neutral dissociation into O(3P) + O(5S) occurs mainly via the interaction of Rydberg states I, I', and I″ with the diabatic 73Πu (1π _g^{ - 1} (X^2 {Π}_g {)3}p{σ }_u ,^3 Π_u).

  1. Investigation of Thermoelectric Properties with Dispersion of Fe2O3 and Fe-85Ni Nanospheres in Bi0.5Sb1.5Te3 Matrix

    NASA Astrophysics Data System (ADS)

    Yoon, Sang Min; Dharmaiah, Peyala; Kim, Hyo-Seob; Lee, Chul Hee; Hong, Soon-Jik; Koo, Jar Myung

    2016-09-01

    In this work, we fabricated Bi0.5Sb1.5Te3 thermoelectric alloys using the mass-production technique, and subsequently Fe2O3 and Fe-85Ni alloy nanoparticles were dispersed in the matrix by high energy ball milling and consolidated using spark plasma sintering technique. The influence of Fe2O3 and Fe-85Ni alloy spherical nanoparticles in Bi0.5Sb1.5Te3 (BST) matrix on thermoelectric transport properties has been investigated. The x-ray diffraction and scanning electron microscopy results show that the nanoparticles were dispersed in the matrix. The spark plasma sintered bulk BST/Fe2O3 composite sample exhibited high Seebeck coefficient which was 39% higher than the bare BST due to low carrier concentration and a significant reduction in the thermal conductivity (38%) owing to enhanced carrier scattering by the dispersed nanoparticles compared to that of the bare BST sample. As a result, the maximum ZT values for the BST, BST/Fe2O3, and BST/Fe-85Ni samples were found as 1.17, 0.98, and 0.88 at 375 K, respectively. Micro Vickers hardness of BST/Fe2O3 and BST/Fe-85Ni composite samples was significantly enhanced compared to bare Bi0.5Sb1.5Te3 sample.

  2. 3-(4-Meth-oxy-benzyl-idene)-1,5-dioxa-spiro-[5.5]undecane-2,4-dione.

    PubMed

    Zeng, Wu-Lan; Suo, Jin-Long; Jian, Fang-Fang

    2010-01-01

    In the title mol-ecule, C(17)H(18)O(5), which was prepared by the reaction of (R)-1,5-dioxaspiro-[5.5]undecane-2,4-dione and 4-meth-oxy-benzaldehyde with ethanol, the 1,3-dioxane ring is in a distorted envelope conformation with the spiro C atom forming the flap. The crystal structure is stabilized by weak inter-molecular C-H⋯O hydrogen bonds. PMID:21589023

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

    PubMed

    Sang, Qiu-Guang; Yang, Jing-Kui

    2011-09-01

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

  4. 2-Amino-5-bromo­pyridinium 3-amino­benzoate

    PubMed Central

    Hemamalini, Madhukar; Fun, Hoong-Kun

    2010-01-01

    In the title salt, C5H6BrN2 +·C7H6NO2 −, the pyridine N atom of the 2-amino-5-bromo­pyridine mol­ecule is protonated. In the crystal, the protonated N atom and the 2-amino group are hydrogen-bonded to the carboxyl­ate O atoms via a pair of N—H⋯O hydrogen bonds, forming an R 2 2(8) ring motif. Two inversion-related 3-amino­benzoate anions are linked through N—H⋯O hydrogen-bonds, forming an R 2 2(14) ring motif. The crystal structure is further stabilized by π⋯π inter­actions involving the benzene and pyridinium rings with a centroid–centroid distance of 3.7743 (15) Å. PMID:21580412

  5. 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

  6. Direct observation of. eta. sup 2 -arene complexes of ((C sub 5 Me sub 5 )Rh(PMe sub 3 ))

    SciTech Connect

    Jones, W.D.; Dong, L. )

    1989-01-01

    Over the past few years, there has been substantial progress in studies of the mechanism of activation of aliphatic aromatic C-H bonds by transition metals. In particular, earlier studies in the authors group have indicated that arenes coordinate to ((Ce{sub 5}Me{sub 5})Rh(PMe{sub 3})) in an {eta}{sup 2} fashion prior to C-H bond oxidative addition, and that this initial coordination permits the activation of aromatic C-H bonds to compete with aliphatic C-H bond activation. The evidence for {eta}{sup 2}-arene coordination relies heavily on indirect experiments (intramolecular isomerization of an aryl deuteride, kinetic isotope effect experiments), as the only direct evidence for arene coordination was with p-di-tert-butylbenzene at low temperature. They report here the room temperature observation of {eta}{sup 2}-arene complexes of ((C{sub 5}Me{sub 5})Rh(PMe{sub 3})) and an equilibrium between and {eta}{sup 2}-arene complex and its aryl hydride counterpart.

  7. Structure and conformation of 3'-O-acetyl-2'-deoxy-5-methoxymethyluridine.

    PubMed

    Quail, J W; Tourigny, G; Delbaere, L T; el-Kabbani, O A; Stuart, A L; Gupta, S V

    1988-01-15

    C13H18N2O7, Mr = 314.297, triclinic, P1, a = 6.0321 (4), b = 6.775 (5), c = 9.6699 (7) A, alpha = 76.917 (6), beta = 78.871 (6), gamma = 75.344 (6) degrees, V = 368.54 A3, Z = 1, Dm = 1.43, Dx = 1.416 g cm-3, Cu K alpha radiation (Ni filtered), lambda = 1.5418 A, F(000) = 166, T = 287 K, final conventional R factor = 0.034, wR = 0.044 for 1359 reflections and 268 variables. The structure was solved using the XTAL system. The conformation of the furanose ring is best described as intermediate between 2E and 2(1)T: the pseudorotational parameters are P = 148.9 degrees and tau m = 33.4 degrees. The CH2OH, C(5'), side chain has the g+ conformation, the carbonyl bond of the 3'-acetoxy group is syn to the C(3')-O(3',1) bond on the sugar ring and the glycosidic bond conformation is anti [chi = -137.6 (3) degrees]. The methoxy group of the 5-methoxymethyl substituent is on the same side of the pyrimidine plane as O(4') of the furanose ring. Comparison with 2'-deoxy-5-methoxymethyluridine shows that intermolecular attraction have little effect on the internal conformations of the molecule in the solid state. PMID:2856040

  8. Raman spectroscopic study of the mineral shattuckite Cu 5(SiO 3) 4(OH) 2

    NASA Astrophysics Data System (ADS)

    Frost, Ray L.; Xi, Yunfei

    2012-02-01

    Shattuckite Cu 5(SiO 3) 4(OH) 2 is a copper hydroxy silicate and is commonly known as a 'healing' mineral. Three shattuckite mineral samples from three different origins were analysed by Raman spectroscopy. Some Raman bands are common in the spectra of the minerals. Raman bands at around 890, 1058 and 1102 are described as the ν 3 -SiO 3 antisymmetric stretching vibrations. The Raman band at 670 cm -1 is assigned to the ν 4 bending modes of the -SiO 3 units and the band at around 785 cm -1is due to Si-O-Si chain stretching mode. Raman (and infrared) spectroscopy proves that water is in the molecular structure of shattuckite; thus the formula is better written as Cu 5(SiO 3) 4(OH) 2· xH 2O.

  9. Influence of the Torsion Angle in 3,3'-Dimethyl-2,2'-bipyridine on the Intermediate Valence of Yb in (C5Me5)2 Yb(3,3'-Me2-bipy)

    SciTech Connect

    Nocton, Grégory; Booth, Corwin H.; Maron, Laurent; Andersen, Richard A.

    2014-06-26

    The synthesis and X-ray crystal structures of Cp-2*Yb(3,3'-Me(2)bipy) and [Cp-2 Yb(3,3'-Me(2)bipy)][Cp-2 YbCl1.6I0.4]center dot CH2Cl2 are described. In both complexes, the NCCN torsion angles are approximately 40 degrees. The temperature-independent value of n(f) of 0.17 shows that the valence of ytterbium in the neutral adduct is multiconfigurational, in reasonable agreement with a CASSCF calculation that yields a n(f) value of 0.27; that is, the two configurations in the wave function are f(13)(pi(1))(1) and f(14)(pi(1))(0) in a ratio of 0.27:0.73, respectively, and the open-shell singlet lies 0.28 eV below the triplet state (n(f) accounts for f-hole occupancy; that is, n(f) = 1 when the configuration is f(13) and n(f) = 0 when the configuration is f(14)). A correlation is outlined between the value of nf and the individual ytterbocene and bipyridine fragments such that, as the reduction potentials of the ytterbocene cation and the free x,x'-R-2-bipy ligands approach each other, the value of nf and therefore the f(13):f(14) ratio reaches a maximum; conversely, the ratio is minimized as the disparity increases.

  10. 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.

  11. Characterization of rat brain opioid receptors by (Tyr-3,5-/sup 3/H)1, D-Ala2, Leu5-enkephalin binding

    SciTech Connect

    Benyhe, S.; Toth, G.; Kevei, J.; Szuecs, M.B.; Borsodi, A.; Di Gleria, K.; Szecsi, J.; Sueli-Vargha, H.M.; Medzihradszky, K.

    1985-05-01

    (Tyr-3,5-/sup 3/H)1, D-Ala2, Leu5-enkephalin ((/sup 3/H)DALA) was used for labeling the opioid receptors of rat brain plasma membranes. The labeled ligand was prepared from (Tyr-3,5-diiodo)1, D-Ala2, Leu5-enkephalin by catalytic reductive dehalogenation in the presence of Pd catalyst. The resulting (Tyr-3,5-/sup 3/H)1, D-Ala2, Leu5-enkephalin had a specific activity of 37.3 Ci/mmol. In the binding experiments steady-state level was reached at 24 degrees C within 45 min. The pseudo first order association rate constant was 0.1 min-1. The dissociation of the receptor-ligand complex was biphasic with k-1-s of 0.009 and 0.025 min-1. The existence of two binding sites was proved by equilibrium studies. The high affinity site showed a KD = 0.7 nM and Bmax = 60 fmol/mg protein; the low affinity site had a KD = 5 nM and Bmax = 160 fmol/mg protein. A series of opioid peptides inhibited (/sup 3/H)DALA binding more efficiently than morphine-like drugs suggesting that labeled ligand binds preferentially to the delta subtype of opioid receptors. Modification of the original peptides either at the C or N terminal ends of the molecules resulted in a decrease in their affinity.

  12. Experimental and computational studies of the structure and vibrational spectra of 2-[5,5-dimethyl-3-(2-phenyl-vinil)-cyclohex-2-enylidene]-malononitrile.

    PubMed

    Kolev, Tsonko M; Yancheva, Denitsa Y; Stamboliyska, Bistra A

    2003-12-01

    The FTIR spectra (4000-100 cm(-1)) and Raman spectra (3500-30 cm(-1)) of 2-[5,5-dimethyl-3-(2-phenyl-vinil)-cyclohex-2-enylidene]-malononitrile in solid state were measured. In addition, the structure and harmonic vibrational frequencies of this molecule were theoretically evaluated using B3LYP density functional methods. The computed vibrational frequencies are used to determine the types of molecular motions associated with each of the experimental bands observed. Bond length alternation (BLA) was established. Comparison with the experimental spectra provides important information about the ability of this computational method to describe the vibrational modes in this type of "push-pull" systems with potential non-linear optical applications.

  13. Benchmark of Atucha-2 PHWR RELAP5-3D control rod model by Monte Carlo MCNP5 core calculation

    SciTech Connect

    Pecchia, M.; D'Auria, F.; Mazzantini, O.

    2012-07-01

    Atucha-2 is a Siemens-designed PHWR reactor under construction in the Republic of Argentina. Its geometrical complexity and peculiarities require the adoption of advanced Monte Carlo codes for performing realistic neutronic simulations. Therefore core models of Atucha-2 PHWR were developed using MCNP5. In this work a methodology was set up to collect the flux in the hexagonal mesh by which the Atucha-2 core is represented. The scope of this activity is to evaluate the effect of obliquely inserted control rod on neutron flux in order to validate the RELAP5-3D{sup C}/NESTLE three dimensional neutron kinetic coupled thermal-hydraulic model, applied by GRNSPG/UNIPI for performing selected transients of Chapter 15 FSAR of Atucha-2. (authors)

  14. 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

  15. Comparison between 2.5D and 3D simulations of coronal mass ejections

    NASA Astrophysics Data System (ADS)

    Jacobs, C.; van der Holst, B.; Poedts, S.

    2007-07-01

    Context: The shocks and magnetic clouds related to Coronal Mass Ejections (CMEs) in the solar corona and interplanetary space (IP) play an important role in the study of space weather. In order to study the evolution of these IP shocks, numerical simulations of a simplified CME model were performed. Aims: In an earlier study, the effect of the background wind on the evolution of interplanetary shock waves was investigated, where the computations were carried out under the assumption of axial symmetry. The assumption of axial symmetry might be a good approach for the solar corona under conditions of solar minimum, but for the study of CMEs this assumption is definitely no longer valid as CMEs possess clearly a fully three dimensional (3D) structure. From this perspective, the previous simulations were repeated, but now in a three dimensional set-up in order to point out the differences between the 2.5D and 3D simulations and to check the quality and reliability of the 2.5D simulations. Methods: The computations were performed in the framework of ideal magnetohydrodynamics (MHD) and to advance the ideal MHD equations in time a parallel finite volume code with explicit upwind solver was used. The shock waves are generated in a similar way in both the 3D and 2.5D simulations, namely by a simple density-blob model. The 3D and 2.5D simulations are all performed with the same numerical methods and on comparable grids, such that the differences between the simulations are purely due to the dimensionality of the problem, and/or the initial parameters for the CME generation. Results: Three different axisymmetric simulations of CME propagation are compared with the fully three dimensional computation. The 2.5D simulations differ from each other in the parameters used for CME initiation. In a first simulation, the same initial parameters as for the 3D case were taken, in a second simulation the initial amount of mass in the 2.5D and 3D CME was the same, and in a third

  16. 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

  17. 40 CFR 721.7280 - 1,3-Propanediamine, N,N′-1,2-ethanediylbis-, polymer with 2,4,6-trichloro-1,3,5-triazine...

    Code of Federal Regulations, 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...

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

    Code of Federal Regulations, 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...

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

    Code of Federal Regulations, 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...

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

    Code of Federal Regulations, 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...

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

    Code of Federal Regulations, 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...

  2. Synthesis and stability of xenon oxides Xe2O5 and Xe3O2 under pressure.

    PubMed

    Dewaele, Agnès; Worth, Nicholas; Pickard, Chris J; Needs, Richard J; Pascarelli, Sakura; Mathon, Olivier; Mezouar, Mohamed; Irifune, Tetsuo

    2016-08-01

    The noble gases are the most inert group of the periodic table, but their reactivity increases with pressure. Diamond-anvil-cell experiments and ab initio modelling have been used to investigate a possible direct reaction between xenon and oxygen at high pressures. We have now synthesized two oxides below 100 GPa (Xe2O5 under oxygen-rich conditions, and Xe3O2 under oxygen-poor conditions), which shows that xenon is more reactive under pressure than predicted previously. Xe2O5 was observed using X-ray diffraction methods, its structure identified through ab initio random structure searching and confirmed using X-ray absorption and Raman spectroscopies. The experiments confirm the recent prediction of Xe3O2 as a stable xenon oxide under high pressure. Xenon atoms adopt mixed oxidation states of 0 and +4 in Xe3O2 and +4 and +6 in Xe2O5. Xe3O2 and Xe2O5 form extended networks that incorporate oxygen-sharing XeO4 squares, and Xe2O5 additionally incorporates oxygen-sharing XeO5 pyramids. Other xenon oxides (XeO2, XeO3) are expected to form at higher pressures.

  3. Synthesis and stability of xenon oxides Xe2O5 and Xe3O2 under pressure.

    PubMed

    Dewaele, Agnès; Worth, Nicholas; Pickard, Chris J; Needs, Richard J; Pascarelli, Sakura; Mathon, Olivier; Mezouar, Mohamed; Irifune, Tetsuo

    2016-08-01

    The noble gases are the most inert group of the periodic table, but their reactivity increases with pressure. Diamond-anvil-cell experiments and ab initio modelling have been used to investigate a possible direct reaction between xenon and oxygen at high pressures. We have now synthesized two oxides below 100 GPa (Xe2O5 under oxygen-rich conditions, and Xe3O2 under oxygen-poor conditions), which shows that xenon is more reactive under pressure than predicted previously. Xe2O5 was observed using X-ray diffraction methods, its structure identified through ab initio random structure searching and confirmed using X-ray absorption and Raman spectroscopies. The experiments confirm the recent prediction of Xe3O2 as a stable xenon oxide under high pressure. Xenon atoms adopt mixed oxidation states of 0 and +4 in Xe3O2 and +4 and +6 in Xe2O5. Xe3O2 and Xe2O5 form extended networks that incorporate oxygen-sharing XeO4 squares, and Xe2O5 additionally incorporates oxygen-sharing XeO5 pyramids. Other xenon oxides (XeO2, XeO3) are expected to form at higher pressures. PMID:27442284

  4. Synthesis and stability of xenon oxides Xe2O5 and Xe3O2 under pressure

    NASA Astrophysics Data System (ADS)

    Dewaele, Agnès; Worth, Nicholas; Pickard, Chris J.; Needs, Richard J.; Pascarelli, Sakura; Mathon, Olivier; Mezouar, Mohamed; Irifune, Tetsuo

    2016-08-01

    The noble gases are the most inert group of the periodic table, but their reactivity increases with pressure. Diamond-anvil-cell experiments and ab initio modelling have been used to investigate a possible direct reaction between xenon and oxygen at high pressures. We have now synthesized two oxides below 100 GPa (Xe2O5 under oxygen-rich conditions, and Xe3O2 under oxygen-poor conditions), which shows that xenon is more reactive under pressure than predicted previously. Xe2O5 was observed using X-ray diffraction methods, its structure identified through ab initio random structure searching and confirmed using X-ray absorption and Raman spectroscopies. The experiments confirm the recent prediction of Xe3O2 as a stable xenon oxide under high pressure. Xenon atoms adopt mixed oxidation states of 0 and +4 in Xe3O2 and +4 and +6 in Xe2O5. Xe3O2 and Xe2O5 form extended networks that incorporate oxygen-sharing XeO4 squares, and Xe2O5 additionally incorporates oxygen-sharing XeO5 pyramids. Other xenon oxides (XeO2, XeO3) are expected to form at higher pressures.

  5. Magnetic structure of the kagome mixed compound (Co(0.5)Ni(0.5))(3)V(2)O(8).

    PubMed

    Qureshi, N; Fuess, H; Ehrenberg, H; Ouladdiaf, B; Rodríguez-Carvajal, J; Hansen, T C; Wolf, Th; Meingast, C; Zhang, Q; Knafo, W; Löhneysen, H V

    2008-06-11

    We report the magnetic structure of (Co(0.5)Ni(0.5))(3)V(2)O(8) (CNVO) deduced by single crystal neutron diffraction. This compound exhibits features which differ from that of its parent compounds, which are absolutely collinear along the a axis for Co(3)V(2)O(8) (CVO) or exhibit magnetic moments predominantly in the a-b plane with small components along c in the case of Ni(3)V(2)O(8) (NVO). The averaged magnetic moments of the statistically distributed Ni(2+) and Co(2+) ions in CNVO are oriented in the a-c plane and form loops of quasiferromagnetically coupled spins. These loops are connected along the a axis and separated along the c axis by cross-tie spins forming a quasiferromagnetic wave with the upper part of the respective neighbouring loops. The magnetic moments are sinusoidally modulated by the propagation vector k = (0.49,0,0) with an average amplitude of 1.59(1) μ(B) for a magnetic ion on a cross-tie site and 1.60(1) μ(B) for the spine site. In addition to neutron diffraction, specific heat and magnetization data, which confirm that the only magnetic phase transition above 1.8 K is the onset of antiferromagnetic order at T(N) = 7.4(1) K, are presented.

  6. Magnetic structure of the kagome mixed compound (Co0.5Ni0.5)3V2O8

    NASA Astrophysics Data System (ADS)

    Qureshi, N.; Fuess, H.; Ehrenberg, H.; Ouladdiaf, B.; Rodríguez-Carvajal, J.; Hansen, T. C.; Wolf, Th; Meingast, C.; Zhang, Q.; Knafo, W.; Löhneysen, H. v.

    2008-06-01

    We report the magnetic structure of (Co0.5Ni0.5)3V2O8 (CNVO) deduced by single crystal neutron diffraction. This compound exhibits features which differ from that of its parent compounds, which are absolutely collinear along the a axis for Co3V2O8 (CVO) or exhibit magnetic moments predominantly in the a-b plane with small components along c in the case of Ni3V2O8 (NVO). The averaged magnetic moments of the statistically distributed Ni2+ and Co2+ ions in CNVO are oriented in the a-c plane and form loops of quasiferromagnetically coupled spins. These loops are connected along the a axis and separated along the c axis by cross-tie spins forming a quasiferromagnetic wave with the upper part of the respective neighbouring loops. The magnetic moments are sinusoidally modulated by the propagation vector k = (0.49,0,0) with an average amplitude of 1.59(1) μB for a magnetic ion on a cross-tie site and 1.60(1) μB for the spine site. In addition to neutron diffraction, specific heat and magnetization data, which confirm that the only magnetic phase transition above 1.8 K is the onset of antiferromagnetic order at TN = 7.4(1) K, are presented.

  7. Pressure broadening and line shifting of atomic strontium 5s{sup 2} {sup 1}S{sub 0}{yields}5s5p {sup 3}P{sub 1} and 5s5p {sup 3}P{sub 0,1,2}{yields}5s6s {sup 3}S{sub 1} absorption transitions induced by noble-gas collisions

    SciTech Connect

    Holtgrave, Jeremy C.; Wolf, Paul J.

    2005-07-15

    The broadening and shifting of spectral lines induced by collisions with the five noble gases in both the intercombination 5s{sup 2} {sup 1}S{sub 0}{yields}5s5p {sup 3}P{sub 1} system and the triplet 5s5p {sup 3}P{sub 0,1,2}{yields}5s6s {sup 3}S{sub 1} manifold of Sr are studied using tunable dye laser absorption spectroscopy. Cross sections for impact broadening and line shifting are determined from an examination of the spectral line profiles. These results are utilized in an analysis to compute difference potentials modeled by the Lennard-Jones (6-12) potential and the coefficients C{sub 6} and C{sub 12} derived from this analysis are reported.

  8. Multi-photon lithography of 3D micro-structures in As2S3 and Ge5(As2Se3)95 chalcogenide glasses

    NASA Astrophysics Data System (ADS)

    Schwarz, Casey M.; Labh, Shreya; Barker, Jayk E.; Sapia, Ryan J.; Richardson, Gerald D.; Rivero-Baleine, Clara; Gleason, Benn; Richardson, Kathleen A.; Pogrebnyakov, Alexej; Mayer, Theresa S.; Kuebler, Stephen M.

    2016-03-01

    This work reports a detailed study of the processing and photo-patterning of two chalcogenide glasses (ChGs) - arsenic trisulfide (As2S3) and a new composition of germanium-doped arsenic triselenide Ge5(As2Se3)95 - as well as their use for creating functional optical structures. ChGs are materials with excellent infrared (IR) transparency, large index of refraction, low coefficient of thermal expansion, and low change in refractive index with temperature. These features make them well suited for a wide range of commercial and industrial applications including detectors, sensors, photonics, and acousto-optics. Photo-patternable films of As2S3 and Ge5(As2Se3)95 were prepared by thermally depositing the ChGs onto silicon substrates. For some As2S3 samples, an anti-reflection layer of arsenic triselenide (As2Se3) was first added to mitigate the effects of standing-wave interference during laser patterning. The ChG films were photo-patterned by multi-photon lithography (MPL) and then chemically etched to remove the unexposed material, leaving free-standing structures that were negative-tone replicas of the photo-pattern in networked-solid ChG. The chemical composition and refractive index of the unexposed and photo-exposed materials were examined using Raman spectroscopy and near-IR ellipsometry. Nano-structured arrays were photo-patterned and the resulting nano-structure morphology and chemical composition were characterized and correlated with the film compositions, conditions of thermal deposition, patterned irradiation, and etch processing. Photo-patterned Ge5(As2Se3)95 was found to be more resistant than As2S3 toward degradation by formation of surface oxides.

  9. Efficient metal-free synthesis of various pyrido[2',1':2,3]imidazo- [4,5-b]quinolines.

    PubMed

    Arnould, Mathieu; Hiebel, Marie-Aude; Massip, Stéphane; Léger, Jean Michel; Jarry, Christian; Berteina-Raboin, Sabine; Guillaumet, Gérald

    2013-09-01

    Dancing with diversity: The synthesis of diverse pyrido[2',1':2,3]imidazo[4,5-b]quinolines bearing several substitution patterns was developed based on combining a multicomponent reaction (Groebke-Blackburn-Bienaymé reaction) with an original cyclization as a secondary transformation (see scheme; DBU = 1,8-diazabicyclo[5.4.0]undec-7-ene).

  10. 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

  11. The MMPI-2 Restructured Form Personality Psychopathology Five Scales: bridging DSM-5 Section 2 personality disorders and DSM-5 Section 3 personality trait dimensions.

    PubMed

    Finn, Jacob A; Arbisi, Paul A; Erbes, Christopher R; Polusny, Melissa A; Thuras, Paul

    2014-01-01

    This study examined in a college sample and a sample of non-treatment-seeking, trauma-exposed veterans the association between the MMPI-2 Restructured Form (MMPI-2-RF) Personality Psychopathology Five (PSY-5) Scales and DSM-5 Section 2 personality disorder (PD) criteria, the same system used in DSM-IV-TR, and the proposed broad personality trait dimensions contained in Section 3 of DSM-5. DSM-5 Section 2 PD symptoms were assessed using the SCID-II-PQ, and applying a replicated rational selection procedure to the SCID-II-PQ item pool, proxies for the DSM-5 Section 3 dimensions and select facets were constructed. The MMPI-2-RF PSY-5 scales demonstrated appropriate convergent and discriminant associations with both Section 2 PDs and Section 3 dimensions in both samples. These findings suggest the MMPI-2-RF PSY-5 scales can serve both conceptually and practically as a bridge between the DSM-5 Section 2 PD criteria and the DSM-5 Section 3 personality features.

  12. The free energy landscape of pseudorotation in 3'-5' and 2'-5' linked nucleic acids.

    PubMed

    Li, Li; Szostak, Jack W

    2014-02-19

    The five-membered furanose ring is a central component of the chemical structure of biological nucleic acids. The conformations of the furanose ring can be analytically described using the concept of pseudorotation, and for RNA and DNA they are dominated by the C2'-endo and C3'-endo conformers. While the free energy difference between these two conformers can be inferred from NMR measurements, a free energy landscape of the complete pseudorotation cycle of nucleic acids in solution has remained elusive. Here, we describe a new free energy calculation method for molecular dynamics (MD) simulations using the two pseudorotation parameters directly as the collective variables. To validate our approach, we calculated the free energy surface of ribose pseudorotation in guanosine and 2'-deoxyguanosine. The calculated free energy landscape reveals not only the relative stability of the different pseudorotation conformers, but also the main transition path between the stable conformations. Applying this method to a standard A-form RNA duplex uncovered the expected minimum at the C3'-endo state. However, at a 2'-5' linkage, the minimum shifts to the C2'-endo conformation. The free energy of the C3'-endo conformation is 3 kcal/mol higher due to a weaker hydrogen bond and a reduced base stacking interaction. Unrestrained MD simulations suggest that the conversion from C3'-endo to C2'-endo and vice versa is on the nanosecond and microsecond time scale, respectively. These calculations suggest that 2'-5' linkages may enable folded RNAs to sample a wider spectrum of their pseudorotation conformations.

  13. DFT studies on a high-energy density cage compound 1, 3, 5, 7, 9, 11-hexo(N(CH3)NO2)-2, 4, 6, 8, 10, 12-hexaazatetracyclo[5, 5, 0, 0, 0] dodecane

    NASA Astrophysics Data System (ADS)

    Li, Xiao-Hong; Yong, Yong-Liang; Zhang, Xian-Zhou

    2014-04-01

    The infrared and Raman spectra, heat of formation (HOF) and thermodynamic properties were investigated by B3LYP/6-31G** method for a new designed polynitro cage compound 1,3,5,7,9,11-hexo(N(CH3)NO2)-2,4,6,8,10,12-hexaazatetracyclo[5,5,0,0,0]dodecane. The detonation velocity (D) and pressure (P) were predicted by the Kamlet-Jacobs equations based on the theoretical density and condensed HOF. The bond dissociation energies and bond orders for the weakest bonds were analysed to investigate the thermal stability of the title compound. The computational result shows that the detonation velocity and pressure of the title compound are superior to those of hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX), but inferior to those of 1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane (HMX) and hexanitrohexaazaisowurtzitane (HNIW). And the analysis of thermal stability shows that the first step of pyrolysis is the rupture of the N7-NO2 bond. The crystal structure obtained by molecular mechanics belongs to the P21 space group, with the lattice parameters Z = 2, a = 11.8246 Å, b = 10.4632 Å, c = 15.9713 Å, ρ = 1.98 g cm-3.

  14. Ceramic oxide reactions with V2O5 and SO3

    NASA Technical Reports Server (NTRS)

    Jones, R. L.; Williams, C. E.

    1985-01-01

    Ceramic oxides are not inert in combustion environments, but can react with, inter alia, SO3, and Na2SO4 to yield low melting mixed sulfate eutectics, and with vanadium compounds to produce vanadates. Assuming ceramic degradation to become severe only when molten phases are generated in the surface salt (as found for metallic hot corrosion), the reactivity of ceramic oxides can be quantified by determining the SO3 partial pressure necessary for molten mixed sulfate formation with Na2SO3. Vanadium pentoxide is an acidic oxide that reacts with Na2O, SO3, and the different ceramic oxides in a series of Lux-Flood type of acid-base displacement reactions. To elucidate the various possible vanadium compound-ceramic oxide interactions, a study was made of the reactions of a matrix involving, on the one axis, ceramix oxides of increasing acidity, and on the other axis, vanadium compounds of increasing acidity. Resistance to vanadium compound reaction increased as the oxide acidity increased. Oxides more acidic than ZrO2 displaced V2O5. Examination of Y2O3- and CeO2-stabilized ZrO2 sintered ceramics which were degraded in 700 C NaVO3 has shown good agreement with the reactions predicted above, except that the CeO2-ZrO2 ceramic appears to be inexplicably degraded by NaVO3.

  15. Effect of V(2)O(5) on the sintering behavior, microstructure, and electrical properties of (Na(0.5)K(0.5))NbO(3) ceramics.

    PubMed

    Pan, H; Jin, D; Wu, W; Cheng, J; Meng, Z

    2008-05-01

    Well-sintered (Na(0.5)K(0.5))NbO(3)-x mol% V(2)O(5) ceramics (abbreviated as NKN-V) with fine electrical properties were successfully prepared by conventional solid-state reaction through the careful control of processing conditions. The sintering behavior, phase structure, and electrical properties of the V(2)O(5)-doped NKN ceramics were investigated. Results show that when the V(2)O(5) content is 0.6 mol%, the NKN ceramics attained the maximum density of 4.46 g/cm(3) (about 98.9% of the theoretical density) at 1060 degrees C, and therefore possessed enhanced electrical properties. But when the V(2)O(5) content continued increasing, the density decreased. The secondary phase (Na(2)V (6)O(16)) could be detected by XRD analysis in all samples except x = 0 mol%. The Curie temperature of the NKN-based materials was found to decrease with the increase of V(2)O(5). The dielectric properties of NKN ceramics doped with 0.6 and 0.9 mol% V(2)O(5) were better than that of pure NKN ceramics. In addition, annealing treatment was proved to be an effective technique for improving dielectric properties and reducing the leakage current density.

  16. Crystal structures of two 6-(2-hy-droxy-benzo-yl)-5H-thia-zolo[3,2-a]pyrimidin-5-ones.

    PubMed

    Gomes, Ligia R; Low, John Nicolson; Cagide, Fernando; Borges, Fernanda

    2015-07-01

    The title compounds, 6-(2-hy-droxy-benz-yl)-5H-thia-zolo[3,2-a]pyrimidin-5-one, C13H8N2O3S, (1), and 6-(2-hy-droxy-benz-yl)-3-methyl-5H-thia-zolo[3,2-a]pyrimidin-5-one, C14H10N2O3S, (2), were synthesized when a chromone-3-carb-oxy-lic acid, activated with (benzotriazol-1-yl-oxy)tripyrrolidinyl-phospho-nium hexa-fluorido-phosphate (PyBOP), was reacted with a primary heteromamine. Instead of the expected amidation, the unusual title thia-zolo-pyrimidine-5-one derivatives were obtained serendipitously and a mechanism of formation is proposed. Both compounds present an intra-molecular O-H⋯O hydrogen bond, which generates an S(6) ring. The dihedral angles between the heterocyclic moiety and the 2-hydroxybenzoyl ring are 55.22 (5) and 46.83 (6)° for (1) and (2), respectively. In the crystals, the mol-ecules are linked by weak C-H⋯O hydrogen bonds and π-π stacking inter-actions. PMID:26279863

  17. JCMT HARP CO 3-2 observations of molecular outflows in W5

    NASA Astrophysics Data System (ADS)

    Ginsburg, Adam; Bally, John; Williams, Jonathan P.

    2011-12-01

    New James Clerk Maxwell Telescope (JCMT) HARP CO 3-2 observations of the W5 star forming complex are presented, totalling an area of ˜12 000 arcmin2 with sensitivity better than 0.1 K per 0.4 km s-1 channel. We discovered 55 CO outflow candidates, of which 40 are associated with W5 and 15 are more distant than the Perseus arm. Most of the outflows are located on the periphery of the W5 H II region. However, two outflow clusters are >5 pc from the ionization fronts, indicating that their driving protostars formed without directly being triggered by the O-stars in W5. We compare the derived outflow properties to those in Perseus and find that the total W5 outflow mass is surprisingly low given the cloud masses. The outflow mass deficiency in the more massive W5 cloud [M(H2) ˜ 5 × 104 M⊙] can be explained if ionizing radiation dissociates molecules as they break out of their host cloud cores. Although CO J = 3-2 is a good outflow tracer, it is likely to be a poor mass tracer because of sub-thermal line excitation and high opacity, which may also contribute to the outflow mass discrepancy. It is unlikely that outflows could provide the observed turbulent energy in the W5 molecular clouds even accounting for undetected outflow material. Many cometary globules have been observed with velocity gradients from head to tail, displaying strong interaction with the W5 H II region and exhibiting signs of triggered or revealed star formation in their heads. Because it is observed face-on, W5 is an excellent region to study feedback effects, both positive and negative, of massive stars on star formation.

  18. Non-Linear Refractive Index Measurement of (2E)-3-[4-(DIMETHYLAMINO)PHENYL]-1-(2,5-DIMETHYLTHIOPHEN-3-YL)PROP-2-EN-1-ONE and (2E)-3-(3,4-DIMETHOXYPHENYL)-1-(2,5-DIMETHYLTHIOPHEN-3-YL)PROP-2-EN-1-ONE

    NASA Astrophysics Data System (ADS)

    Henari, Fryad Z.; Asiri, Abdullah M.

    We report results from investigations of the nonlinear refractive index and nonlinear absorption coefficient of (2E)-3-[4-(Dimethylamino)phenyl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one and (2E)-3-(3,4-Dimethoxyphenyl)-1-(2,5-dimethylthiophen-3-yl) prop-2-en-1-one using Z-scan technique with a continuous wave (cw) laser at wavelengths 488 nm and 514 nm. The nonlinear refractive index and nonlinear absorption coefficient of both samples were evaluated. The origin of the nonlinear effects was discussed. Optical limiting based on light induced nonlinear refractive index variation is demonstrated. The limiting thresholds were estimated for both samples. The results suggested that these materials offer promise as candidates for optical limiting and optical devices in the low power regime.

  19. A novel glucose oxidase biosensor based on poly([2,2';5',2″]-terthiophene-3'-carbaldehyde) modified electrode.

    PubMed

    Guler, Muhammet; Turkoglu, Vedat; Kivrak, Arif

    2015-08-01

    In the study, the electrochemical behavior of glucose oxidase (GOx) immobilized on poly([2,2';5',2″]-terthiophene-3'-carbaldehyde) (poly(TTP)) modified glassy carbon electrode (GCE) was investigated. The biosensor (poly(TTP)/GOx/GCE) showed a pair of redox peaks in 0.1 M phosphate buffer (pH 7.4) solution in the absence of oxygen the co-substrate of GOx. In here, Poly(TTP)/GOx/GCE biosensor acts as the co-substrate instead of oxygen. Upon the addition of glucose, the reduction and oxidation peak currents increased until the active site of GOx was fully saturated with glucose. The apparent m was estimated 26.13 mM from Lineweaver-Burk graph. The biosensor displayed a good stability and bioactivity. The biosensor showed a high sensitivity (56.1 nA/mM), a linear range (from 0.5 to 20.15 mM), and a good reproducibility with 3.6% of relative standard deviation. In addition, the interference currents of glycin, ascorbic acid, histidine, uric acid, dopamine, arginine, and fructose on GOx biosensor were investigated. All that substances exhibited an interference current under 10%. It was not shown a marked difference between GOx biosensor and spectrophotometric measurement of glucose in serum examples. UV-visible spectroscopy and scanning electron microscopy (SEM) experiments of the biosensor were also performed.

  20. A novel glucose oxidase biosensor based on poly([2,2';5',2″]-terthiophene-3'-carbaldehyde) modified electrode.

    PubMed

    Guler, Muhammet; Turkoglu, Vedat; Kivrak, Arif

    2015-08-01

    In the study, the electrochemical behavior of glucose oxidase (GOx) immobilized on poly([2,2';5',2″]-terthiophene-3'-carbaldehyde) (poly(TTP)) modified glassy carbon electrode (GCE) was investigated. The biosensor (poly(TTP)/GOx/GCE) showed a pair of redox peaks in 0.1 M phosphate buffer (pH 7.4) solution in the absence of oxygen the co-substrate of GOx. In here, Poly(TTP)/GOx/GCE biosensor acts as the co-substrate instead of oxygen. Upon the addition of glucose, the reduction and oxidation peak currents increased until the active site of GOx was fully saturated with glucose. The apparent m was estimated 26.13 mM from Lineweaver-Burk graph. The biosensor displayed a good stability and bioactivity. The biosensor showed a high sensitivity (56.1 nA/mM), a linear range (from 0.5 to 20.15 mM), and a good reproducibility with 3.6% of relative standard deviation. In addition, the interference currents of glycin, ascorbic acid, histidine, uric acid, dopamine, arginine, and fructose on GOx biosensor were investigated. All that substances exhibited an interference current under 10%. It was not shown a marked difference between GOx biosensor and spectrophotometric measurement of glucose in serum examples. UV-visible spectroscopy and scanning electron microscopy (SEM) experiments of the biosensor were also performed. PMID:25934105

  1. CEMS investigation of surface hyperfine interactions in Fe81B13.5Si3.5C2 glass

    NASA Astrophysics Data System (ADS)

    Rogalski, M. S.; Bibicu, I.; Sorescu, M.

    1994-12-01

    Ferromagnetic amorphous samples of Fe81B13.5Si3.5C2 were exposed isochronally to pulsed radio frequency (rf) annealing (vrf=54.8 MHz, τpulse=0.1 s) by employing field strengths H rfwhich ranged from 3 12 Oe. Conversion electron Mössbauer spectra (CEMS) were analyzed in terms of the rf energy dependence of magnetic hyperfine field ( HF) distribution. For field strengths H rf>6 Oe, CEMS spectra of the rf annealed samples showed an additional quadrupole splitting (QS) distribution, which was assigned to FeSi clusters. The relative areal intensity of the QS distribution, linearly dependent on the rf field energy, is proposed as an appropriate order parameter for the onset of compositional short-range order (CSRO). An activation energy of 1.7 eV is estimated for the onset of surface CSRO in the rf annealed FeBSiC system.

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

    NASA Astrophysics Data System (ADS)

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

    2016-09-01

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

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

    NASA Astrophysics Data System (ADS)

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

    2016-09-01

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

  4. Diels-Alder Synthesis of endo-cis-N-phenylbicyclo[2.2.2]oct-5-en-2,3-dicarboximide

    ERIC Educational Resources Information Center

    Baar, Marsha R.; Wustholz, Kristin

    2005-01-01

    A study investigated the Diels-Alder synthesis of endo-cis-N-phenylbicyclo [2.2.2]oct-5-en-2,3-dicarboximide. The amount of time taken by a reaction between the 1,3-cyclohexadiene and N-phenylmaleimide at room temperature and also whether the desired cycloadduct would precipitate directly from the reaction mixture was examined.

  5. Ethyl-2-(3,5-Dihidroxyfenol): Phloroglucinol derivatives as potential anticancer material

    NASA Astrophysics Data System (ADS)

    Kusumaningsih, Triana; Firdaus, Maulidan; Widyo Wartono, Muhammad; Nur Artanti, Anif; Suci Handayani, Desi; Eryanto Putro, Angga

    2016-02-01

    Ethyl-2-(3,5-dihidroxyfenol) based phloroglucinol compounds have been synthesized. Ethyl-2-(3,5-dihidroksifenol) were synthesized by reacting phloroglucinol with ethyl 2-chloro acetate in excess. Phloroglucinol reaction using 2-chloro ethyl acetate was carried out under reflux for 24 hours at a temperature of 56 oC. The reaction products were identified by a thin layer chromatography and were characterized by melting point test. Analysis of the structure of the products was obtained by FTIR spectrophotometer, H-NMR, and 13C-NMR. The result of the reaction between phloroglucinol and 2-chloro ethyl acetate was brownish black solid, and has a melting point of 191 oC. Based on the structural analysis by FTIR, 1H-NMR and 13C-NMR, the reaction product was a mixture of compounds which is ethyl 2- (3,5-dihidroksifenol) acetate, ethyl-2-(2,4,6-trioxocyclohexyl) acetate, and the rest of phloroglucinol which can not react.

  6. Pulmonary tolerance in man to continuous oxygen exposure at 3.0, 2.5, 2.0, and 1.5 ATA in Predictive Studies V

    NASA Technical Reports Server (NTRS)

    Clark, J. M.; Gelfand, R.; Flores, N. D.; Lambertsen, C. J.; Pisarello, J. B.

    1987-01-01

    Oxygen effects on pulmonary function were measured in normal, resting men who breathed oxygen continuously at 3.0, 2.5, 2.0, and 1.5 ATA to predefined limits of CNS, cardiac, or pulmonary tolerance. Rates of pulmonary symptom intensification and decrease in vital capacity (VC) increased progressively with elevation of inspired oxygen pressure. Although VC decrements occurred concurrently with symptoms, the lung volume changes became prominent when symptoms were still mild. The observed effects were consistent with the interpretation that small airway function is impaired more selectively by oxygen exposure at 3.0 and 2.5 ATA than by exposure at 2.0 and 1.5 ATA. Despite similar VC changes after oxygen exposure at 2.0 ATA for nearly 10 hr and exposure at 1.5 ATA for almost 18 hr, the 2.0 ATA exposure caused greater impairment of pulmonary function and required a longer recovery period.

  7. 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

  8. (R)-3'-(3-methylbenzo[b]thiophen-5-yl)spiro[1-azabicyclo[2,2,2]octane-3,5'-oxazolidin]-2'-one, a novel and potent alpha7 nicotinic acetylcholine receptor partial agonist displays cognitive enhancing properties.

    PubMed

    Tatsumi, Ryo; Fujio, Masakazu; Takanashi, Shin-ichi; Numata, Atsushi; Katayama, Jiro; Satoh, Hiroyuki; Shiigi, Yasuyuki; Maeda, Jun-ichi; Kuriyama, Makoto; Horikawa, Takashi; Murozono, Takahiro; Hashimoto, Kenji; Tanaka, Hiroshi

    2006-07-13

    Recent studies have suggested that the alpha7 nicotinic acetylcholine receptors play important roles in learning and memory. Herein, we describe our research of the structure-activity relationships (SAR) in a series of (S)-spiro[1-azabicyclo[2.2.2]octane-3,5'-oxazolidin]-2'-ones bearing various bicyclic moieties to discover novel alpha7 receptor agonists. Through a number of SAR studies on the series, we have found out that inhibition of CYP 2D6 isozyme, which was a primary obstacle for the previously identified compound, was avoidable by the introduction of bicyclic moieties. Chemical optimization of the series led to the identification of a novel and potent alpha7 nicotinic acetylcholine receptor partial agonist 23. This compound not only possessed high binding affinity (K(i) = 3 nmol/L) toward the alpha7 receptor but also showed agonistic activity even at a concentration of 0.1 micromol/L. In addition, compound 23 improved cognition in several rat models, which might suggest the potential of the alpha7 receptor partial agonist for the treatment of neurological disorders including cognitive dysfunction.

  9. Synthesis, structures, electrochemical studies and antioxidant activity of 5-aryl-4-oxo-3,4,5,8-tetrahydropyrido[2,3-d]pyrimidine-7-carboxylic acids

    NASA Astrophysics Data System (ADS)

    Quiroga, Jairo; Romo, Pablo E.; Ortiz, Alejandro; Isaza, José Hipólito; Insuasty, Braulio; Abonia, Rodrigo; Nogueras, Manuel; Cobo, Justo

    2016-09-01

    The synthesis of 5-aryl-4-oxo-3,4,5,8-tetrahydropyrido[2,3-d]pyrimidine-7-carboxylic acids 3 from the reaction of 6-aminopyrimidines 1 with arylidene derivatives of pyruvic acid 2 under microwave and ultrasound irradiation is described. The orientation of cyclization process was determined by NMR measurements. The methodology provides advantages such as high yields and friendly to the environment without the use of solvents. The antioxidant properties, DPPH free radical scavenging, ORAC, and anodic potential oxidation of the new pyridopyrimidines were studied.

  10. 3-nitro-1,2,4-triazol-5-one: A less sensitive explosive

    DOEpatents

    Lee, Kien-Yin; Coburn, M.D.

    1987-01-30

    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. 3 tabs.

  11. Poly[(μ-2-hy-droxy-3,5-dinitro-benzoato)rubidium].

    PubMed

    Meng, Yan

    2011-04-01

    The asymmetric unit of the title compound, [Rb(C(7)H(3)N(2)O(7))](n), comprises an Rb(+) cation and a 3,5-dinitro-salicylate ligand. The Rb(+) cation is 10-coordinated by O atoms from eight 3,5-dinitro-salicylate anions and is linked by three μ(2)-O atoms, forming a zigzag chain along the b-axis direction, which is further linked by the phenyl groups, giving the three-dimensional framework. The crystal structure involves intra-anionic O-H⋯O hydrogen bonds and strong π-π stacking inter-actions [centroid-centroid distance = 3.6755 (7) Å]. PMID:21753973

  12. Mathematical study of the thermoluminescence process in K2YF5:Tb(3+).

    PubMed

    Kadari, Ahmed; Mostefa, Rabah; Marcazzó, Julián; Kadri, Dahane

    2015-12-01

    This paper presents results of studying the simulated thermoluminescence (TL) glow curve in potassium-yttrium double fluoride doped with trivalent optically active Tb(3+) ions (K2YF5:Tb(3+)). Samples have been irradiated with different doses (0.24, 2.4 and 24 Gy) of beta particles. Four trapping states and one kind of recombination-centre model have been used in this simulation. The activation energy and order of kinetics are determined using the general-order kinetic model. The results obtained using the authors' proposed models were tested and compared with the experimental glow curve of K2YF5:Tb(3+). The comparison has shown that the proposed model can predict more accurately and easily the behaviour of the TL glow curve at three different doses. PMID:25543131

  13. Space station data system analysis/architecture study. Task 3: Trade studies, DR-5, volume 2

    NASA Technical Reports Server (NTRS)

    1985-01-01

    Results of a Space Station Data System Analysis/Architecture Study for the Goddard Space Flight Center are presented. This study, which emphasized a system engineering design for a complete, end-to-end data system, was divided into six tasks: (1); Functional requirements definition; (2) Options development; (3) Trade studies; (4) System definitions; (5) Program plan; and (6) Study maintenance. The Task inter-relationship and documentation flow are described. Information in volume 2 is devoted to Task 3: trade Studies. Trade Studies have been carried out in the following areas: (1) software development test and integration capability; (2) fault tolerant computing; (3) space qualified computers; (4) distributed data base management system; (5) system integration test and verification; (6) crew workstations; (7) mass storage; (8) command and resource management; and (9) space communications. Results are presented for each task.

  14. Mathematical study of the thermoluminescence process in K2YF5:Tb(3+).

    PubMed

    Kadari, Ahmed; Mostefa, Rabah; Marcazzó, Julián; Kadri, Dahane

    2015-12-01

    This paper presents results of studying the simulated thermoluminescence (TL) glow curve in potassium-yttrium double fluoride doped with trivalent optically active Tb(3+) ions (K2YF5:Tb(3+)). Samples have been irradiated with different doses (0.24, 2.4 and 24 Gy) of beta particles. Four trapping states and one kind of recombination-centre model have been used in this simulation. The activation energy and order of kinetics are determined using the general-order kinetic model. The results obtained using the authors' proposed models were tested and compared with the experimental glow curve of K2YF5:Tb(3+). The comparison has shown that the proposed model can predict more accurately and easily the behaviour of the TL glow curve at three different doses.

  15. Thermal and fragility studies on microwave synthesized K2O-B2O3-V2O5 glasses

    NASA Astrophysics Data System (ADS)

    Harikamalasree, Reddy, M. Sudhakara; Viswanatha, R.; Reddy, C. Narayana

    2016-05-01

    Glasses with composition xK2O-60B2O3-(40-x) V2O5 (15 ≤ x ≤ 39 mol %) was prepared by an energy efficient microwave method. The heat capacity change (ΔCp) at glass transition (Tg), width of glass transition (ΔTg), heat capacities in the glassy (Cpg) and liquid (Cpl) state for the investigated glasses were extracted from Modulated Differential Scanning Calorimetry (MDSC) thermograms. The width of glass transition is less than 30°C, indicating that these glasses belongs to fragile category. Fragility functions [NBO]/(Vm3Tg) and (ΔCp/Cpl)increases with increasing modifier oxide concentration. Increase in fragility is attributed to the increasing coordination of boron. Further, addition of K2O creates NBOs and the flow mechanism involves bond switching between BOs and NBOs. Physical properties exhibit compositional dependence and these properties increase with increasing K2O concentration. The observed variations are qualitatively analyzed.

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

    EPA Science Inventory

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

  17. 5. PART 2 OF 3 PART PANORAMA WITH NOS. CA265J4 ...

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

    5. PART 2 OF 3 PART PANORAMA WITH NOS. CA-265-J-4 AND CA-265-J-6 OF FIGUEROA STREET AND LOS ANGELES RIVER VIADUCTS. LOOKING 308°W. - Arroyo Seco Parkway, Figueroa Street Viaduct, Spanning Los Angeles River, Los Angeles, Los Angeles County, CA

  18. Fuel compositions containing maleic derivatives of 2,5-dimercapto-1,3,4-thiadiazole

    SciTech Connect

    Karol, T.J.

    1989-11-14

    This patent describes a diesel fuel composition. It is characterized by improved wear properties. It comprises: a major portion of middle distillates boiling in the range of about 163{degrees}to 400{degrees}C. and a minor wear improving amount of a reaction product of a maleic compound and 2,5-dimercapto-1,3,4-thiadiazole.

  19. Bi ˜3.785Cd ˜3.575Cu ˜1.5(PO 4) 3.5O 5.5, a new arrangement of double ( n=2) and triple ( n=3) [ M4Bi 2n-2O 2n] x+ polycationic ribbons in the bismuth-transition metal oxy-phosphate series

    NASA Astrophysics Data System (ADS)

    Colmont, Marie; Huvé, Marielle; Abraham, Francis; Mentré, Olivier

    2004-11-01

    This work is dedicated to investigation of new disordered bismuth-containing oxy-phosphates compounds with an original structure type. As previously observed in this series, they are formed of [M 4Bi 2n-2O 2n] x+ polycationic ribbons of width n O(Bi,M) 4 tetrahedra, surrounded by PO 4 groups. In the new crystal structure type, double (= D), triple (= T) and tunnels (= t) alternate along a common axis obeying the TtDtTtDt/TTtTTt sequence in respect to a nomenclature previously described and recalled in this work. The existence this new polymorph has first been detected by electron diffraction in a multi-phased sample. Then, the crystal structure type, i.e., the TtDtTtDt/TTtTTt sequence, has been deduced from HREM images help to a contrast-interpreting code available for these series of polycations-formed compounds. The subsequent compounds formulation leads to a number of new materials that verify the general formula: [Bi 2(Bi, M) 4O 4] 2 [Bi 4(Bi, M) 4O 6] 6 (PO 4) 28M x, with x⩽12 and M=Cu 2+, Cd 2+ cations. Single crystals of the nominal [O6Bi 4.57Cd 3.43] 4+8.57 [O 6Bi 4Cd 4] 2+8 [O 4Bi 2Cd 3.56Cu 0.44] 2+6 (PO 4) 28 Cu 10.86 have been prepared in a further stage and confirms the predicted crystal structure, Bi ˜3.785Cd ˜3.575Cu ˜1.5(PO 4) 3.5O 5.5, a=11.506(8) Å, b=5.416(4) Å, c=53.94 (4) Å, β=90.10(1)°, R=0.0835, R=0.0993, SG= A2/m, Z=8. As already observed for other elements of this family such as Bi ˜1.2M˜1.2O 1.5(PO 4), Bi ˜6.2Cu ˜6.2O 8(PO 4) 5 or Bi ˜3Cd ˜3.72M˜1.28O 5(PO 4) 3 ( M=Cu, Co, Zn), this compound shows an additional example of PO 4 disorder due to the presence of mixed Bi 3+/M 2+ sites at the edges of ribbons. The origin and consequence of this so-called disorder mostly occurring on PO 4 configurations is intensively discussed and has been characterized by infrared spectroscopy and by neutron diffraction on similar compounds. It is noticeable that the great number of antagonist PO 4 configurations may order along the b

  20. Vanadium Complex Derived from N'-(3-Bromo-5-chloro-2-hydroxybenzylidene) -3-methylbenzohydrazide: Synthesis, Crystal Structure and Biological Activity.

    PubMed

    Han, Zhen-Quan; Han, Shuang; Wang, Yuan

    2016-01-01

    Reaction of VO(acac)(2) with N'-(3-bromo-5-chloro-2-hydroxybenzylidene)-3-methylbenzohydrazide (H(2)L) in methanol afforded a new mononuclear vanadium(V) complex, [VOL(OMe)(MeOH)]. Structure of the complex has been characterized by physico-chemical methods and single-crystal X-ray diffraction. The complex crystallizes as the monoclinic space group P2(1)/c, with unit cell dimensions a = 13.1345(10) Å, b = 18.6279(14) Å, c = 7.8983(8) Å, β = 90.248(2)º, V = 1932.4(3) Å(3), Z = 4, R(1) = 0.0963, wR(2) = 0.2213, S = 1.113. X-ray analysis indicated that the V atom in the complex is in octahedral coordination. The insulin-like activity of the complex was studied.

  1. 3-Phenyl­tetra­hydro­furan-2,5-dione

    PubMed Central

    Quan, Li; Yin, Handong

    2009-01-01

    In the title compound, C10H8O3, the dihedral angle between the approximately planar tetra­hydro­furan-2,5-dione ring [maximum deviation 0.014 (3) Å] and the phenyl ring is 85.68 (8)°. Weak C—H⋯O=C inter­molecular hydrogen-bonding contacts are observed in the structure. PMID:21581623

  2. Bis(2-amino-5-methyl-1,3,4-thia­diazole-κN 3)dichloridocobalt(II)

    PubMed Central

    Song, Ye; Ji, Yu-Fei; Kang, Min-Yan; Liu, Zhi-Liang

    2012-01-01

    In the monomeric title complex, [CoCl2(C3H5N3S)2], the CoII atom is tetra­coordinated by two chloride anions and two N atoms from two monodentate 2-amino-5-methyl-1,3,4-thia­diazole ligands, giving a slightly distorted tetra­hedral stereochemistry [bond angle range about Co = 105.16 (12)–112.50 (10)°]. In the complex, the dihedral angle between the 1,3,4-thia­diazole planes in the two ligands is 72.8 (1)°. There are two intra­molecular N—H⋯Cl inter­actions in the complex unit, while in the crystal, inter­molecular N—H⋯N and N—H⋯Cl hydrogen bonds link these units into a two-dimensional layered structure parallel to (011). PMID:22719326

  3. Observation of Cd 4d{sup 9}5s{sup 2}5p J=3 autoionizing levels in (e,2e) energy spectra

    SciTech Connect

    Martin, N.L.S.; Bauman, R.P. Wilson, M.

    1998-06-01

    Cadmium (e,2e) energy spectra have been measured for kinematics corresponding to a momentum transfer of 1 a.u. Two previously unknown cadmium autoinizing levels have been observed. Their energies are in excellent agreement with existing {ital ab initio} structure calculations of the 4d{sup 9}5s{sup 2}5p J=3 levels. One level is easily seen at an ejected-electron direction along the momentum-transfer axis, but is absent for a direction 39{degree} away from this axis. The opposite is true for the other level; it is absent in the former, but present in the latter case. This behavior is in agreement with a calculation that takes into account that the J=3 levels can autoionize into both singlet and triplet 5sEf continua. The intensity of the new levels, relative to the well-known 4d{sup 9}5s{sup 2}5p J=1 levels, agrees well with a plane-wave Born approximation calculation for the J=3 levels. The third 4d{sup 9}5s{sup 2}5p J=3 level is calculated to lie within the broad 4d{sup 9}5s{sup 2}5p {sup 1}P{sub 1} level and cannot be seen in the present experiments. {copyright} {ital 1998} {ital The American Physical Society}

  4. (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

  5. Synthesis and calcium channel antagonist activities of 3-nitrooxyalkyl, 5-alkyl 1,4-dihydro-2,6-dimethyl-4-(1-methyl-5-nitro-2-imidazolyl)-3, 5-pyridinedicarboxylates.

    PubMed

    Miri, Ramin; Niknahad, H; Vesal, Gh; Shafiee, A

    2002-02-01

    A group of racemic 3-[(2-nitrooxyethyl), (3-nitrooxypropyl), (4-nitrooxybutyl) or (1,3-dinitrooxy-2-propyl)], 5-methyl (ethyl or propyl) 1,4-dihydro-2,6-dimethyl-4-(1-methyl-5-nitro-2-imidazolyl)-3,5-pyridinedicarboxylates (18-29) were synthesized using modified Hantzsch reaction that involved the condensation of 2-nitrooxyethyl (8), 3-nitrooxypropyl (9), 4-nitrooxybutyl (10) or 1,3-dinitrooxy-2-propyl (13) acetoacetate with methyl (14), ethyl (15) or isopropyl (16) 3-aminocrotonate and 1-methyl-5-nitroimidazole-2-carboxaldehyde (17). In vitro calcium channel antagonist activities were determined using a guinea pig ileum longitudinal smooth muscle assay. Compounds 18-29 exhibited superior, or equipotent, calcium antagonist activity (IC50= 10(11) - 10(-13) M range) relative to the reference drug nifedipine (IC50 = 1.07 +/- 0.12 x 10(-11) M), which could serve as potential probes to investigate the in vivo release of nitric oxide which induces vascular muscle relaxation.

  6. Synthesis and preliminary evaluation of 5,7-dimethyl-2-aryl-3H-pyrrolizin-3-ones as angiogenesis inhibitors.

    PubMed

    Kirk, Nicholas S; Bezos, Anna; Willis, Anthony C; Sudta, Pichit; Suksamrarn, Sunit; Parish, Christopher R; Ranson, Marie; Kelso, Michael J

    2016-04-01

    Sunitinib (Sutent®) is a receptor tyrosine kinase (RTK) and angiogenesis inhibitor approved for the treatment of renal cell carcinomas, gastrointestinal stromal tumours and pancreatic neuroendocrine tumours. A key structural motif retained throughout medicinal chemistry efforts during sunitinib's development was the indoline-2-one group. In the search for new anti-angiogenic scaffolds, we previously reported that non-indoline-2-one-based derivatives of semaxanib (SU5416, a structurally simpler sunitinib predecessor that underwent Phase III trials) are active as angiogenesis inhibitors, indicating that the group is not essential for activity. This Letter describes the synthesis and structure-activity relationships of another class of non-indoline-2-one angiogenesis inhibitors related to sunitinib/semaxanib; the 5,7-dimethyl-2-aryl-3H-pyrrolizin-3-ones. A focussed library of 19 analogues was prepared using a simple novel process, wherein commercially available substituted arylacetic acids activated with an amide coupling reagent (HBTU) were reacted with the potassium salt of 3,5-dimethyl-1H-pyrrole-2-carbaldehyde in one-pot. Screening of the library using a cell-based endothelial tube formation assay identified 6 compounds with anti-angiogenesis activity. Two of the compounds were advanced to the more physiologically relevant rat aortic ring assay, where they showed similar inhibitory effects to semaxanib at 10μg/mL, confirming that 5,7-dimethyl-2-aryl-3H-pyrrolizin-3-ones represent a new class of angiogenesis inhibitors. PMID:26912111

  7. Some properties of YBamCu1+mOy(m = 2, 3, 4, 5) superconductors

    NASA Astrophysics Data System (ADS)

    Chainok, Piyamas; Khuntak, Thanarat; Sujinnapram, Supphadate; Tiyasri, Somporn; Wongphakdee, Wirat; Kruaehong, Thitipong; Nilkamjon, Tunyanop; Ratreng, Sermsuk; Udomsamuthirun, Pongkaew

    2015-02-01

    We synthesized the YBamCu1+mOy superconductors; m = 2, 3, 4, 5 that were Y123 (YBa2 Cu3O7-x), Y134 (YBa3Cu4O9-x), Y145 (YBa4Cu5O11-x), Y156 (YBa5Cu6O13-x), by solid state reaction with the Y2O3, BaCO3 and CuO as the beginning materials. The calcination temperature was 950°C and varied the sintering temperature to be 950°C and 980°C. The resistivity measurement by four-point-probe technique showed that the Tconset of Y123, Y134, Y145, Y156 were at 97, 93, 91, 85 K, respectively. The XRD and Rietveld full-profile analysis method were used and found that the crystal structure was in the orthorhombic with Pmmm space group with the ratio c/a were 3.0, 4.0, 5.0 and 6.0 for Y123, Y134, Y145 and Y156, respectively. The oxygen content was characterized by Iodometric titration. The (Cu3+/Cu2+ and Oxygen content) were (0.28, 6.83), (0.19, 8.81), (0.13, 10.79), (0.16, 12.92) of Y123, Y134, Y145, Y156, respectively. We also found that the increasing of sintering temperature has reduced the oxygen content and the critical temperature of all samples.

  8. Inactivation of the ribonucleoside triphosphate reductase from Lactobacillus leichmannii by 2 prime -chloro-2 prime -deoxyuridine 5 prime -triphosphate: A 3 prime -2 prime hydrogen transfer during the formation of 3 prime -keto-2 prime -deoxyuridine 5 prime -triphosphate

    SciTech Connect

    Ashley, G.W.; Harris, G.; Stubbe, J. )

    1988-10-04

    The ribonucleoside triphosphate reductase of Lactobacillus leichmannii converts the substrate analogue 2{prime}-chloro-2{prime}-deoxyuridine 5{prime}-triphosphate (C1UTP) into a mixture of 2{prime}-deoxyuridine triphosphate (dUTP) and the unstable product 3{prime}-keto-2{prime}-deoxyuridine triphosphate (3{prime}-keto-dUTP). This ketone can be trapped by reduction with NaBH{sub 4}, producing a 4:1 mixture of xylo-dUTP and dUTP. When (3{prime}-{sup 3}H)C1UTP is treated with enzyme in the presence of NaBH{sub 4}, the isomeric deoxyuridines isolated after alkaline phosphatase treatment retained 15% of the {sup 3}H in C1UTP. Degradation of these isomeric nucleosides has established the location of the {sup 3}H in 3{prime}-keto-dUTP as predominantly 2{prime}(S). The xylo-dU had 98.6% of its label at the 2{prime}(S) position and 1.5% at 2{prime}(R). The isolated dU had 89.6% of its label at 2{prime}(S) and 1.4% at 2{prime}(R), with the remaining 9% label inferred to be at the 3{prime}-carbon, this resulting from the direct enzymic production of dUTP. These results are consistent with enzymic production of a 1:1,000 mixture of dUTP and 3{prime}-keto-dUTP, where the 3{prime}-hydrogen of C1UTP is retained at 3{prime} during production of dUTP and is transferred to 2{prime}(S) during production of 3{prime}-keto-dUTP. The implications of these results and the unique role of the cofactor adenosylcobalamin are discussed in terms of reductase being a model for the B{sub 12}-dependent rearrangement reactions.

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

    SciTech Connect

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

    2005-01-20

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

  10. New monoclonal antibodies specific for 1-(5-fluoropentyl)-3-(2-iodobenzoyl)indole.

    PubMed

    Nakayama, Hiroshi; Kenjyou, Noriko

    2015-02-01

    1-(5-fluoropentyl)-3-(2-iodobenzoyl)indole (AM694) is one of the synthetic cannabinoids and an illegal drug in Japan. It is important to generate a monoclonal antibody (MAb) against AM694 for use in the rapid and sensitive detection of the drug. Two monoclonal antibodies, named HN0124 (IgG1) and NK0504 (IgG1), were obtained, which were possibly effective for detecting AM694 and its derivatives. The cross-reactive ability of these MAbs was evaluated using a competitive enzyme-linked immunosorbent assay. In the results, both of these antibodies recognize 1-(5-fluoropentyl)-3-(2-iodobenzoyl)indole, 1-(5-fluoropentyl)-3-(3-iodobenzoyl)indole, 1-(5-fluoropentyl)-3-(4-iodobenzoyl)indole. Forty nmol/L AM694 can be detected using HN0124 MAb. Thus, MAbs produced in this study could be considered a useful tool for the detection of AM694. PMID:25723285

  11. A HPLC Method for the Quantitative Determination of N-(2-hydroxy-5-nitrophenylcarbamothioyl)-3,5-imethylbenzamide in Biological Samples

    PubMed Central

    Skidan, Igor; Grunwald, Jacob; Thekkedath, Ritesh; Degterev, Alexei; Torchilin, Vladimir

    2011-01-01

    A sensitive and simple HPLC method was developed for the determination of a novel compound, a potential anti-cancer drug, N-(2-hydroxy-5-nitrophenylcarbamothioyl)-3,5-dimethylbenzamide (DM-PIT-1), a member of the new structural class of non-phosphoinositide small molecule antagonist of phosphatidylinositol-3,4,5-trisphosphate–pleckstrin-homology domain interactions, in mouse plasma and tumor tissue homogenates. The chromatographic separation of DM-PIT-1 was achieved on C18 column using isocratic elution with acetonitrile-water (70:30) containing 0.1% formic acid (v/v). DM-PIT-1 was detected by UV absorbance at 320 nm and confirmed by LC-MS. The extraction of the DM-PIT-1 from the plasma and tumor tissue with methylene chloride resulted in its high recovery (70–80%). HPLC calibration curves for DM-PIT-1 based on the extracts from the mouse plasma and tumor tissue samples were linear over a broad concentration range of 0.25–20 μg/ml/g, with intra/inter-day accuracy of 95% and the precision of variation below 10%. The limits of detection and quantification were 0.1 ng and 0.2 ng respectively. The described method was successfully applied to study the pharmacokinetics of the DM-PIT-1 following the parenteral injections of DM-PIT-1 entrapped in 1,2-Disteratoyl-sn-glycero-3-phosphoethanolamine-N-[methoxy(polyethylene-glycol)-2000] (PEG-PE) micelles. PMID:21514904

  12. Zonal Wave Number 2 Rossby Wave (3.5-day oscillation) Over The Martian Lower Atmosphere

    NASA Astrophysics Data System (ADS)

    Ghosh, P.; Thokuluwa, R. K.

    2013-12-01

    Over the Mars, height (800-50 Pascal pressure coordinate) profiles of temperature (K), measured by radio occultation technique during the MGS (Mars Global Surveyor) mission, obtained for the period of 1-10 January 2006 at the Martian latitude of ~63N in almost all the longitudes are analyzed to study the characteristics of the 3.5-day oscillation. To avoid significant data gaps in a particular longitude sector, we selected a set of 7 Mars longitude regions with ranges of 0-30E, 35-60E, 65-95E, 190-230E, 250-280E, 290-320E, and 325-360E to study the global characteristics of the 3.5-day oscillation. The 3.5-day oscillation is not selected as a-priori but observed as a most significant oscillation during this period of 1-10 January 2006. It is observed that in the longitude of 0-30E, the 3.5-day oscillation shows statistically significant power (above the 95% confidence level white noise) from the lowest height (800 Pascal, 8 hPa) itself and up to the height of 450 Pascal level with the maximum power of ~130 K^2 at the 600 & 650 Pascal levels. It started to grow from the power of ~ 50 K^2 at the lowest height of 800 Pascal level and reached the maximum power in the height of 600-650 Pascal level and then it started to get lessened monotonously up to the height of 450 Pascal level where its power is ~ 20 K^2. Beyond this height and up to the height of 50 Pascal level, the wave amplitude is below the white noise level. As the phase of the wave is almost constant at all the height levels, it seems that the observed 3.5-day oscillation is a stationary wave with respect to the height. In the 35-60 E longitude sector, the vertical structure of the 3.5-day oscillation is similar to what observed for the 0-30 E longitude region but the power is statistically insignificant at all the heights. However in the 65-95E longitude sector, the wave grows from the lowest level (70 K^2) of 800 Pascal to its maximum power of 280 K^2 in the height of 700 Pascal level and then it started

  13. Binary group 15 polyazides. structural characterization of [Bi(N3)4]-, [Bi(N3)5]2-, [bipy·Bi(N3)5]2-, [Bi(N3)6]3-, bipy·As(N3)3, bipy·Sb(N3)3, and [(bipy)2·Bi(N3)3]2 and on the lone pair activation of valence electrons.

    PubMed

    Haiges, Ralf; Rahm, Martin; Dixon, David A; Garner, Edward B; Christe, Karl O

    2012-01-16

    The binary group 15 polyazides As(N(3))(3), Sb(N(3))(3), and Bi(N(3))(3) were stabilized by either anion or donor-acceptor adduct formation. Crystal structures are reported for [Bi(N(3))(4)](-), [Bi(N(3))(5)](2-), [bipy·Bi(N(3))(5)](2-), [Bi(N(3))(6)](3-), bipy·As(N(3))(3), bipy·Sb(N(3))(3), and [(bipy)(2)·Bi(N(3))(3)](2). The lone valence electron pair on the central atom of these pnictogen(+III) compounds can be either sterically active or inactive. The [Bi(N(3))(5)](2-) anion possesses a sterically active lone pair and a monomeric pseudo-octahedral structure with a coordination number of 6, whereas its 2,2'-bipyridine adduct exhibits a pseudo-monocapped trigonal prismatic structure with CN 7 and a sterically inactive lone pair. Because of the high oxidizing power of Bi(+V), reactions aimed at Bi(N(3))(5) and [Bi(N(3))(6)](-) resulted in the reduction to bismuth(+III) compounds by [N(3)](-). The powder X-ray diffraction pattern of Bi(N(3))(3) was recorded at 298 K and is distinct from that calculated for Sb(N(3))(3) from its single-crystal data at 223 K. The [(bipy)(2)·Bi(N(3))(3)](2) adduct is dimeric and derived from two BiN(8) square antiprisms sharing an edge consisting of two μ(1,1)-bridging N(3) ligands and with bismuth having CN 8 and a sterically inactive lone pair. The novel bipy·As(N(3))(3) and bipy·Sb(N(3))(3) adducts are monomeric and isostructural and contain a sterically active lone pair on their central atom and a CN of 6. A systematic quantum chemical analysis of the structures of these polyazides suggests that the M06-2X density functional is well suited for the prediction of the steric activity of lone pairs in main-group chemistry. Furthermore, it was found that the solid-state structures can strongly differ from those of the free gas-phase species or those in solutions and that lone pairs that are sterically inactive in a chemical surrounding can become activated in the free isolated species.

  14. Alum Catalyzed Simple, Efficient, and Green Synthesis of 2-[3-Amino-5-methyl-5-(pyridin-3-yl)-1,5-dihydro-4H-1,2,4-triazol-4-yl]propanoic Acid Derivatives in Aqueous Media

    PubMed Central

    Sachdeva, Harshita; Dwivedi, Diksha; Saroj, Rekha

    2013-01-01

    Alum (KAl(SO4)2·12H2O) is an inexpensive, efficient, and nontoxic catalyst used for the synthesis of 2-[3-amino-5-methyl-5-(pyridin-3-yl)-1,5-dihydro-4H-1,2,4-triazol-4-yl]propanoic acid derivatives in aqueous media by the reaction of 3-acetyl pyridine (1), amino acids (2)/(6), and thiosemicarbazide (4) at 80°C. This methodology offers significant improvements for the synthesis of products with regards to the yield of products, simplicity in operation, and green aspects by avoiding toxic catalysts which uphold the motto of green chemistry. Synthesized compounds have been characterized by FT-IR, 13C NMR, and 1HNMR spectroscopy. PMID:24288503

  15. 40 CFR 721.10018 - Calcium hydroxide oxide silicate (Ca6(OH)2O2(Si2O5)3).

    Code of Federal Regulations, 2014 CFR

    2014-07-01

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

  16. 40 CFR 721.10018 - Calcium hydroxide oxide silicate (Ca6(OH)2O2(Si2O5)3).

    Code of Federal Regulations, 2013 CFR

    2013-07-01

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

  17. 40 CFR 721.10018 - Calcium hydroxide oxide silicate (Ca6(OH)2O2(Si2O5)3).

    Code of Federal Regulations, 2012 CFR

    2012-07-01

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

  18. 40 CFR 721.10018 - Calcium hydroxide oxide silicate (Ca6(OH)2O2(Si2O5)3).

    Code of Federal Regulations, 2010 CFR

    2010-07-01

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

  19. 40 CFR 721.10018 - Calcium hydroxide oxide silicate (Ca6(OH)2O2(Si2O5)3).

    Code of Federal Regulations, 2011 CFR

    2011-07-01

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

  20. 2D and 3D simulations of damage in 5-grain copper gas gun samples

    SciTech Connect

    Tonks, Davis L; Cerreta, Ellen K; Dennis - Koller, Darcie; Escobedo - Diaz, Juan P; Trujillo, Carl P; Luo, Shengian; Bingert, John F

    2010-12-16

    2D and 3D Hydrocode simulations were done of a gas gun damage experiment involving a 5 grain sample with a polycrystalline flyer with a velocity of about 140 m/s. The simulations were done with the Flag hydrocode and involved explicit meshing of the 5 grains with a single crystal plasticity model and a pressure based damage model. The calculated fields were compared with two cross sections from the recovered sample. The sample exhibited grain boundary cracks at high angle and tilt grain boundaries in the sample but not at a sigma 3 twin boundary. However, the calculation showed large gradients in stress and strain at only the twin boundary, contrary to expectation. This indicates that the twin boundary is quite strong to resist the predicted high gradients and that the calculation needs the addition of a grain boundary fracture mode. The 2D and 3D simulations were compared.

  1. Use of 2.5-D and 3-D technology to evaluate control room upgrades

    SciTech Connect

    Hanes, L. F.; Naser, J.

    2006-07-01

    This paper describes an Electric Power Research Inst. (EPRI) study in which 2.5-D and 3-D visualization technology was applied to evaluate the design of a nuclear power plant control room upgrade. The study involved converting 3-D CAD flies of a planned upgrade into a photo-realistic appearing virtual model, and evaluating the value and usefulness of the model. Nuclear utility and EPRI evaluators viewed and interacted with the control room virtual model with both 2.5-D and 3-D representations. They identified how control room and similar virtual models may be used by utilities for design and evaluation purposes; assessed potential economic and other benefits; and identified limitations, potential problems, and other issues regarding use of visualization technology for this and similar applications. In addition, the Halden CREATE (Control Room Engineering Advanced Tool-kit Environment) Verification Tool was applied to evaluate features of the virtual model against US NRC NUREG 0700 Revision 2 human factors engineering guidelines (NUREG 0700) [1]. The study results are very favorable for applying 2.5-D visualization technology to support upgrading nuclear power plant control rooms and other plant facilities. Results, however, show that today's 3-D immersive viewing systems are difficult to justify based on cost, availability and value of information provided for this application. (authors)

  2. Isothermal sections of the quasi-ternary systems Ag2S(Se)-Ga2S(Se)3-In2S(Se)3 at 820 K and the physical properties of the ternary phases Ga5.5In4.5S15, Ga6In4Se15 and Ga5.5In4.5S15:Er3+, Ga6In4Se15:Er3+

    NASA Astrophysics Data System (ADS)

    Ivashchenko, I. A.; Danyliuk, I. V.; Gulay, L. D.; Halyan, V. V.; Olekseyuk, I. D.

    2016-05-01

    Isothermal sections of the quasi-ternary systems Ag2S(Se)-Ga2S(Se)3-In2S(Se)3 at 820 K were compared. Along the 50 mol% Ag2S(Se), both systems feature continuous solid solutions with the chalcopyrite structure. Along the 17 mol% Ag2S(Se), the interactions at the AgIn5S(Se)8-"AgGa5S(Se)8" sections are different. In the Ag2S-Ga2S3-In2S3 system the existence of the layered phase AgGaxIn5-xS8, 2.25≤x≤2.85, was confirmed (S.G. P63mc). The Ag2Se-Ga2Se3-In2Se3 system features the formation of solid solution (up to 53 mol% Ga2Se3) based on AgIn5Se8 (S.G. P-42m). Crystal structure, atomic coordinates were determined by powder diffraction method for samples from the homogeneity region of AgIn5Se8. Specific conductivities of the crystals Ga6In4Se15 (1.33·10-6 Ω-1 m-1), Ga5.94In3.96Er0.1Se15 (3.17·10-6 Ω-1 m-1), Ga5.5In4.5S15 (7.94·10-6 Ω-1 m-1), Ga5.46In4.47Er0.07S15 (1·10-9 Ω-1 m-1) were measured at room temperature. Optical absorption and photoconductivity spectra were recorded in the range 400-760 nm. The introduction of erbium leads to an increase in the absorption coefficient and to the appearance of absorption bands at 530, 660, 810, 980, 1530 nm.

  3. Optical Properties and Junction Characteristics of 6-(5-Bromothiohen-2-yl)-2,3-Dihydro-1-Methyl-3-Oxo-2-Phenyl-1H-Pyrazolo[4,3-b]Pyridine-5-Carbonitrile Films

    NASA Astrophysics Data System (ADS)

    Zedan, I. T.; El-Taweel, F. M. A.; Abu El-Enein, R. A. N.; Nawar, H. H.; El-Menyawy, E. M.

    2016-08-01

    In this study, 6-(5-bromothiohen-2-yl)-2,3-dihydro-1-methyl-3-oxo-2-phenyl-1H-pyrazolo[4,3-b]pyridine-5-carbonitrile (BDPC) powder was synthesized. BDPC powder showed a polycrystalline structure, whereas the thermally evaporated films had an amorphous structure. The optical parameters such as absorption coefficient and refractive index were calculated in the spectral range 200-500 nm. Spectral distribution analysis of the absorption coefficient revealed that the films had an indirect band transitions with energy gaps of 2.57 eV and 3.5 eV. According to the single oscillator model, the oscillation energy, dispersion energy, and dielectric constant were estimated. The room-temperature current-voltage characteristics of the fabricated Au/BDPC/p-Si/Al heterojunction showed diode-like behavior. The ideality factor, the barrier height and series resistance were determined based on thermionic emission theory and Norde's function. At reverse bias, the current was interpreted in terms of the Schottky and pool-Frenkle effects in low and high voltages, respectively. The built-in voltage, carrier concentration and barrier height were obtained using capacitance-voltage characteristics.

  4. Optical Properties and Junction Characteristics of 6-(5-Bromothiohen-2-yl)-2,3-Dihydro-1-Methyl-3-Oxo-2-Phenyl-1 H-Pyrazolo[4,3-b]Pyridine-5-Carbonitrile Films

    NASA Astrophysics Data System (ADS)

    Zedan, I. T.; El-Taweel, F. M. A.; Abu El-Enein, R. A. N.; Nawar, H. H.; El-Menyawy, E. M.

    2016-11-01

    In this study, 6-(5-bromothiohen-2-yl)-2,3-dihydro-1-methyl-3-oxo-2-phenyl-1 H-pyrazolo[4,3-b]pyridine-5-carbonitrile (BDPC) powder was synthesized. BDPC powder showed a polycrystalline structure, whereas the thermally evaporated films had an amorphous structure. The optical parameters such as absorption coefficient and refractive index were calculated in the spectral range 200-500 nm. Spectral distribution analysis of the absorption coefficient revealed that the films had an indirect band transitions with energy gaps of 2.57 eV and 3.5 eV. According to the single oscillator model, the oscillation energy, dispersion energy, and dielectric constant were estimated. The room-temperature current-voltage characteristics of the fabricated Au/BDPC/p-Si/Al heterojunction showed diode-like behavior. The ideality factor, the barrier height and series resistance were determined based on thermionic emission theory and Norde's function. At reverse bias, the current was interpreted in terms of the Schottky and pool-Frenkle effects in low and high voltages, respectively. The built-in voltage, carrier concentration and barrier height were obtained using capacitance-voltage characteristics.

  5. 2-{5,5-Dimethyl-3-[2-(pyridin-2-yl)ethen­yl]cyclo­hex-2-enyl­idene}propane­dinitrile

    PubMed Central

    Chen, Liuqing

    2011-01-01

    The mol­ecule of the title compound, C18H17N3, with the exception of the –C(CH3)2 group, is nearly planar [maximum deviation: 0.208 (4), r.m.s. deviation 0.099 (6) Å] and the disubstituted C atom is displaced by 0.679 (2) Å from the mean plane through the remaining non-H atoms. In the crystal, the packing is stabilized by weak C—H⋯π inter­actions. PMID:21523115

  6. Interstellar dust spectra between 2.5 and 3.3 microns - A search for hydrated silicates

    NASA Technical Reports Server (NTRS)

    Knacke, R. F.; Mccorkle, S.; Puetter, R. C.; Erickson, E.

    1985-01-01

    Spectra in the 2.5-3.3 micron wavelength region of VI Cyg 12, AFGL 2205, and AFGL 2885 were obtained in a search for bound water, hydroxyl groups, and hydrated minerals in interstellar dust. No new absorption bands were found. Comparison of expected strengths of bands of serpentine and chlorite-like minerals with the data suggests that less than 25 percent and 50 percent, respectively, of the silicate in the grains is composed of these materials.

  7. The crystal structure of 4'-{4-[(2,2,5,5-tetra-methyl-N-oxyl-3-pyrrolin-3-yl)ethyn-yl]phen-yl}-2,2':6',2''-terpyridine.

    PubMed

    Meyer, Andreas; Wiecek, Jennifer; Schnakenburg, Gregor; Schiemann, Olav

    2015-07-01

    The terpyridine group of the title compound, C31H27N4O, assumes an all-transoid conformation and is essentially planar with the dihedral angles between the mean planes of the central pyridine and the two outer rings amounting to 3.87 (5) and 1.98 (5)°. The pyrroline-N-oxyl group commonly seen in such nitroxyls is found in the title structure and the mean plane of the pyrroline ring subtends a dihedral angle of 88.44 (7)° to the mean plane of the central pyridine ring. The intra-molecular separation between the nitrogen atom of the central pyridine unit of the terpyridine group and the nitroxyl group is 14.120 (2) Å. In the crystal, the mol-ecules are arranged in layers stacked along [001]. Slipped face-to-face π-π inter-actions between the pyridine rings are observed along this direction with the shortest centroid-centroid distances amounting to 3.700 (1) and 3.781 (1) Å. Furthermore, edge-on C-H⋯π inter-actions between the phenyl-ene rings of neighbouring mol-ecules are observed along this direction. A two-dimensional C-H⋯O hydrogen-bonded network is formed within the (010) plane. The shortest O⋯O separation between neighbouring mol-ecules is 5.412 (3) Å. PMID:26279889

  8. Silver-catalyzed regioselective [3+2] cycloaddition of arene-diazonium salts with 2,2,2-trifluorodiazoethane (CF3CHN2): a facile access to 2-aryl-5-trifluoromethyltetrazoles.

    PubMed

    Chen, Zhen; Fan, Shuang-Qing; Zheng, Yan; Ma, Jun-An

    2015-11-28

    A silver-catalyzed regioselective [3+2] cycloaddition reaction of arenediazonium salts with 2,2,2-trifluorodiazoethane (CF3CHN2) is reported. Under mild conditions, a series of 2-aryl substituted 5-trifluoromethyltetrazoles were obtained in moderate to excellent yields with wide functional group compatibility. Furthermore, this cycloaddition reaction could also be performed in a one-pot diazotization/cycloaddition sequence from commercially available aniline derivatives.

  9. Theoretical self-broadening and self-shifting coefficients of 12C2H2 transitions in the 3ν5, (2ν4 + ν5)І and (2ν4 + ν5)ІІ bands

    NASA Astrophysics Data System (ADS)

    Galalou, S.; Aroui, H.

    2013-06-01

    Using a semi-classical model based upon the Robert and Bonamy formalism, self-broadening and self-shifting coefficients of 12C2H2 have been calculated for transitions belonging to the P, Q and R branches of the 3ν5, (2ν4 + ν5)І and (2ν4 + ν5)ІІ cold bands near the 5 μm region. The intermolecular potential used in this work includes, in addition to the overwhelming electrostatic interactions, a Tipping-Herman potential. Such a calculation leads to satisfactory agreement with measurements from literature. For the studied bands, the theoretical results reproduce the experimental rotational dependence of the self-broadening and self-shifting coefficients. The self-broadening coefficients show the predominance of the quadrupole-quadrupole contributions, especially for middle J values.

  10. Synthesis and pharmacological evaluation of novel 1'-[2-(difluoromethoxy)benzyl]-2'H,5'H-spiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-2',5'-diones and their derivatives.

    PubMed

    Madaiah, Malavalli; Prashanth, Maralekere K; Revanasiddappa, Hosakere D; Veeresh, Bantal

    2014-05-01

    A series of novel 1'-[2-(difluoromethoxy)benzyl]-2'H,5'H-spiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-2',5'-dione substituted hydantoins (5-32) were synthesized using an appropriate synthetic route and characterized by elemental analysis and spectral data. The novel molecules were screened for anticonvulsant activity in mice by maximal electroshock (MES) and subcutaneous pentylenetetrazol (ScPTZ)-induced seizure tests. The neurotoxicity was assessed using the rotarod method. Compounds 9, 10, 18, 30, and 31 exhibited anticonvulsant potency against MES seizure and in the ScPTZ model, with lesser neurotoxicity. Some title compounds showed lesser central nervous system depression compared to phenytoin.

  11. Synthesis, crystal structure and DFT studies of N-(4-acetyl-5,5-dimethyl-4,5-dihydro-1,3,4-thiadiazol-2-yl)acetamide

    SciTech Connect

    Gautam, P.; Gautam, D.; Chaudhary, R. P.

    2013-12-15

    The title compound N-(4-acetyl-5,5-dimethyl-4,5-dihydro-1,3,4-thiadiazol-2-yl)acetamide (III) was obtained from the reaction of 2-(propan-2-ylidene)hydrazinecarbothioamide (II) with acetic anhydride instead of formation of the desired thiosemcarbazide derivative of Meldrum acid. The structures of II and III were established by elemental analysis, IR, NMR, Mass and X-ray crystallographic studies. II crystallizes in triclinic system, sp. gr. P-bar1 Z = 2; III crystallizes in the monoclinic system, sp. gr. P2{sub 1}/c, Z = 8. Density functional theory (DFT) calculations have been carried out for III. {sup 1}H and {sup 13}C NMR of III has been calculated and correlated with experimental results.

  12. (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.

  13. Ion transport studies on Li2O-PbO-B2O3-P2O5 glass system

    NASA Astrophysics Data System (ADS)

    Muralidhara, R. S.; Anavekar, R. V.

    2009-07-01

    Electrical conductivity of Li+ ion conducting borophosphate glass system with the general formula xLi2O -10PbO-(90-x) [55B2O3 + 45 P2O5] where x=20, 25, 30 and 35 has been carried out both as a function of temperature and frequency in the temperature range 303K to 503K and over frequencies 20 Hz to 12 MHz. The dc conductivities show Arrhenius behaviour while exhibiting composition dependence. Edc estimated from Arrhenius plots varies from 0.82 eV 0.88 eV. The ac conductivity behaviour has been analyzed using a single power law. The exponent `s' obtained from the power law fits is found to have values ranging from 0.45 to 0.84.in these glasses and shows moderate temperature dependence The stretched exponent β also is seen to vary slightly with temperature. Scaling behaviour also has been carried out using the reduced plots of conductivity and frequency. The time-temperature superposition of data points is found to be satisfactory indicating that the ion transport mechanism remains the same in the entire range of temperatures and compositions studied. The results have been explained considering the borophosphate network and the role of Li2O as a glass modifier.

  14. Rapid synthesis and luminescence properties of Sr3SiO5:Eu2+ phosphors

    NASA Astrophysics Data System (ADS)

    Sun, Jiacheng; Mi, Xiaoyun; Ma, Jing; Su, Jiangang; Xia, Wei; Zhang, Lei; Bai, Zhaohui; Zhang, Xiyan

    2016-03-01

    Sr3SiO5:Eu2+ phosphors were synthesized rapidly through a microwave sintering method with the presence of activated carbon powder. The detailed composition and morphology were characterized by X-ray diffraction (XRD) and scanning electron microscopy (SEM). The influences of sintering time, fluxing agent (BaF2) content and rare earth ion doping concentration on its photoluminescence (PL) properties were also investigated. It was clear in PL spectra that a broad emission band peaking at 570nm was obtained in as-prepared phosphors under a blue light excitation. Meanwhile, non-radiative transitions between Eu2+ ions in the Sr3SiO5 host had also been demonstrated to be attributable to dipole-dipole interactions, and the critical distance calculated by the quenching concentration was estimated to be 10.56 Å. The samples were uniform in diameter and regular in morphology. In other words, the Sr3SiO5:Eu2+ phosphors possessed a potential application for white light emitting diodes (LEDs).

  15. Gas-phase reactions of nopinone, 3-isopropenyl-6-oxo-heptanal, and 5-methyl-5-vinyltetrahydrofuran-2-ol with OH, NO{sub 3}, and ozone

    SciTech Connect

    Calogirou, A.; Jensen, N.R.; Nielsen, C.J.; Kotzias, D.; Hjorth, J.

    1999-02-01

    In the troposphere, {alpha}-pinene, {beta}-pinene, limonene, and linalool are mainly oxidized to pinonaldehyde, nopinone, 3-isopropenyl-6-oxoheptanal (IPOH), and 5-methyl-5-vinyltetrahydrofuran-2-ol (MVT), respectively. The rate constant of the reactions of nopinone, IPOH, and MVT with OH, NO{sub 3}, and O{sub 3} were determined by long path FT-IR spectroscopy, and the oxidation products from the reactions between the OH radical and pinonaldehyde, nopinone, IPOH, and MVT were investigated using GC-MS and HPLC. The reaction rate constants (k) for the reactions have been determined at 740 {+-} 5 Torr and 298 {+-} 5 K, and a number of reaction products were identified. From the results obtained in this investigation and previous studies, it was concluded that a typical atmospheric lifetime with respect to chemical reactions was only a few hours for pinonaldehyde, IPOH, and MVT but was much longer for nopinone with a lifetime of about 10 h.

  16. (1S*,2R*,3S*,4R*,5R*)-5-Tetra­decyloxy­methyl-7-oxabicyclo­[2.2.1]heptane-2,3-dicarb­oxy­lic anhydride

    PubMed Central

    Kelly, Colin N.; Sulon, Sarah M.; Pham, Lam N.; Xiang, Kang Rui; Sykora, Richard E.; Forbes, David C.

    2012-01-01

    In the title compound, C23H38O5, the oxabicyclo­[2.2.1]heptane-2,3-dicarb­oxy­lic anhydride unit has a normal geometry and the tetra­decoxymethyl side chain is fully extended. In the crystal, mol­ecules are linked head-to-head by C—H⋯O hydrogen bonds, forming two-dimensional networks propagating along the a and c-axis directions. PMID:23476206

  17. X-ray diffraction investigation of 1-phenyl-3-isopropyl-5-(benzothiazol-2-yl)formazan

    SciTech Connect

    Slepukhin, P. A. Pervova, I. G.; Rezinskikh, Z. G.; Lipunova, G. N.; Gorbatenko, Yu. A.; Lipunov, I. N.

    2008-01-15

    The crystal structure of 1-phenyl-3-isopropyl-5-(benzothiazol-2-yl)formazan is investigated using X-ray diffraction. The compound crystallizes in the form of two crystallographically independent molecules (A and B) in identical conformations that are stabilized by intermolecular hydrogen bonds. The intermolecular hydrogen bonds N-H-N (N-N, 2.892 and 2.939 A) link molecules into AB dimers. Both molecules have a flattened structure, except for the isopropyl fragment. The bonds in the formazan chains are delocalized. Molecules A and B have close geometric characteristics.

  18. M5 brane on {{R}^{{{1},{2}}}} × {S^3}

    NASA Astrophysics Data System (ADS)

    Gustavsson, Andreas

    2012-01-01

    We deconstruct 16 rigid supersymmetry variations for M5 brane on {{R}^{{{1},{2}}}} × ({S^{{3}}}/{{Z}_k}) and obtain on-shell closure on Lie derivatives. Dimensional reduction on the Hopf fiber by taking k → ∞ gives sYM on {{R}^{{{1},{2}}}} × {S^{{2}}} with 8 rigid supersymmetries. We reproduce the result in arXiv:0908.3263 but we also derive an additional graviphoton term which is associated with the twisting of the Hopf bundle.

  19. Synthesis of methylamino-2-phenyl-2-butyl-3,4,5-trimethoxybenzoate, the main bioactive metabolite of trimebutine maleate.

    PubMed

    Martin, A; Figadère, B; Saivin, S; Houin, G; Chomard, J M; Cahiez, G

    2000-06-01

    The first synthesis of the methylamino-2-phenyl-2-butyl-3,4,5-trimethoxybenzoate (desmethyltrimebutine) I is described. This compound is the main bioactive metabolite of trimebutine II (Debridat, CAS 39133-31-8), an antispasmodic widely used for intestinal diseases since 1969. It was used for pharmacokinetic and bioequivalence studies. PMID:10918948

  20. Bandgap narrowing in the layered oxysulfide semiconductor Ba3Fe2O5Cu2S2: Role of FeO2 layer

    NASA Astrophysics Data System (ADS)

    Han, Zhang; Shifeng, Jin; Liwei, Guo; Shijie, Shen; Zhiping, Lin; Xiaolong, Chen

    2016-02-01

    A new layered Cu-based oxychalcogenide Ba3Fe2O5Cu2S2 has been synthesized and its magnetic and electronic properties were revealed. Ba3Fe2O5Cu2S2 is built up by alternatively stacking [Cu2S2]2- layers and iron perovskite oxide [(FeO2)(BaO)(FeO2)]2- layers along the c axis that are separated by barium ions with Fe3+ fivefold coordinated by a square-pyramidal arrangement of oxygen. From the bond valence arguments, we inferred that in layered CuCh-based (Ch = S, Se, Te) compounds the +3 cation in perovskite oxide sheet prefers a square pyramidal site, while the lower valence cation prefers the square planar sites. The studies on susceptibility, transport, and optical reflectivity indicate that Ba3Fe2O5Cu2S2 is an antiferromagnetic semiconductor with a Néel temperature of 121 K and an optical bandgap of 1.03 eV. The measurement of heat capacity from 10 K to room temperature shows no anomaly at 121 K. The Debye temperature is determined to be 113 K. Theoretical calculations indicate that the conduction band minimum is predominantly contributed by O 2p and 3d states of Fe ions that antiferromagnetically arranged in FeO2 layers. The Fe 3d states are located at lower energy and result in a narrow bandgap in comparison with that of the isostructural Sr3Sc2O5Cu2S2. Project supported by the National Natural Science Foundation of China (Grant Nos. 51472266, 51202286, and 91422303), the Strategic Priority Research Program (B) of the Chinese Academy of Sciences (Grant No. XDB07020100) and the ICDD.

  1. HNO3, N2O5 and CIONO2 Enhancements after the October-November 2003 Solar Proton Events

    NASA Technical Reports Server (NTRS)

    Lopez-Puertas, M.; Funke, B.; Gil-Lopez, S.; Tsidu, G. Mengistu; Fischer, H.; Jackman, C. H.

    2005-01-01

    The large solar storm in October-November 2003 produced enormous amounts of high-energy protons which reached the Earth and penetrated into the middle atmosphere in the polar regions. At this time, the Michelson Interferometer for Passive Atmospheric Sounding (MIPAS) on board the Environmental Satellite (ENVISAT) was observing the atmosphere in the 6-68 km altitude range. MIPAS observed significant enhancements of the NO(y) components HNO3, N2O5 and CIONO2 in the Northern polar stratosphere after the intense solar proton events. Two distinct HNO3 enhancements were observed. An instantaneous increase of 1-2 ppbv was observed immediately after the SPEs and is attributed to gas-phase chemistry: NO2 + OH + M yields HNO3 + M, accelerated by SPE-produced excess OH. A very large second increase of 1- 5 ppbv started around 10 November and lasted until the end of December. It is attributed to NO(x) (NO+NO2) produced in the mesosphere during the major SPEs in late October/early November and then transported downwards during November and December, partially converted to N2O5 in the upper stratosphere, which finally formed HNO3 via ion cluster reactions. N2O5 was observed to increase by 0.1-0.4 ppbv 1-3 days after the major SPEs and reached down to 30 km altitude. A second, more pronounced N2O5 enhancement of up to 1.2 ppbv at 40 km appeared about 12-13 days after the major SPEs. With a delay of 1-2 days after the major SPEs CIONO2 increased by up to 0.4 ppbv (40%) at 32 km altitude. NO(y) enhancements in the Southern hemisphere were generally less pronounced.

  2. One-pot Sequential Reactions Featuring a Copper-catalyzed Amination Leading to Pyrido[2',1':2,3]imidazo[4,5-c]quinolines and Dihydropyrido[2',1':2,3]imidazo[4,5-c]quinolines.

    PubMed

    Fan, Xue-Sen; Zhang, Ju; Li, Bin; Zhang, Xin-Ying

    2015-06-01

    Tetracyclic skeletons combining an imidazo[1,2-a]pyridine moiety with a quinoline framework such as pyrido[2',1':2,3]imidazo[4,5-b]quinoline are stimulating increasing interests since they are close isosteres of a series of powerful antiproliferative compounds. In this paper, we report a novel methodology for the synthesis of pyrido[2',1':2,3]imidazo[4,5-c]quinolines through one-pot sequential reactions of commercially available or readily obtainable 2-aminopyridines, 2-bromophenacyl bromides, aqueous ammonia, and aldehydes. Moreover, dihydropyrido[2',1':2,3]imidazo[4,5-c]quinolines could also be obtained in a similar manner by using various ketones as the substrates in place of aldehydes. Notably, the whole procedure combines condensation/amination/cyclization reactions in one pot to give complex compounds in a simple and practical manner. Compared with literature methods, the synthetic strategy reported herein has the advantages of readily available starting materials, structural diversity of products, good functional group tolerance, and obviation of step-by-step operations. PMID:25865134

  3. One-pot Sequential Reactions Featuring a Copper-catalyzed Amination Leading to Pyrido[2',1':2,3]imidazo[4,5-c]quinolines and Dihydropyrido[2',1':2,3]imidazo[4,5-c]quinolines.

    PubMed

    Fan, Xue-Sen; Zhang, Ju; Li, Bin; Zhang, Xin-Ying

    2015-06-01

    Tetracyclic skeletons combining an imidazo[1,2-a]pyridine moiety with a quinoline framework such as pyrido[2',1':2,3]imidazo[4,5-b]quinoline are stimulating increasing interests since they are close isosteres of a series of powerful antiproliferative compounds. In this paper, we report a novel methodology for the synthesis of pyrido[2',1':2,3]imidazo[4,5-c]quinolines through one-pot sequential reactions of commercially available or readily obtainable 2-aminopyridines, 2-bromophenacyl bromides, aqueous ammonia, and aldehydes. Moreover, dihydropyrido[2',1':2,3]imidazo[4,5-c]quinolines could also be obtained in a similar manner by using various ketones as the substrates in place of aldehydes. Notably, the whole procedure combines condensation/amination/cyclization reactions in one pot to give complex compounds in a simple and practical manner. Compared with literature methods, the synthetic strategy reported herein has the advantages of readily available starting materials, structural diversity of products, good functional group tolerance, and obviation of step-by-step operations.

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

    PubMed

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

    2010-07-01

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

  5. Luminescence of phosphorus containing oxide materials: Crystalline SiO2-P and 3P2O5ṡ7SiO2; CaOṡP2O5; SrOṡP2O5 glasses

    NASA Astrophysics Data System (ADS)

    Trukhin, A. N.; Smits, K.; Jansons, J.; Berzins, D.; Chikvaidze, G.; Griscom, D. L.

    2014-10-01

    Luminescence of phosphate glasses such as CaOṡP2O5 and SrOṡP2O5 is compared with that of phosphorus doped crystalline α-quartz and phosphosilicate glass with content 3P2O5ṡ7SiO2. Water & OH groups are found by IR spectra in these materials. The spectrum of luminescence contains many bands in the range 1.5 - 5.5 eV. The luminescence bands in UV range at 4.5-5 eV are similar in those materials. Decay duration in exponential approximation manifests a time constant about 37 ns. Also a component in μs range was detected. PL band of μs component is shifted to low energy with respect to that of ˜37 ns component. This shift is about 0.6 eV. It is explained as singlet-triplet splitting of excited state. Below 14 K increase of luminescence kinetics duration in μs range was observed and it was ascribed to zero magnetic field splitting of triplet excited state of the center. Yellow-red luminescence was induced by irradiation in phosphorus doped crystalline α-quartz, phosphosilicate glasses. The yellowl uminescence contains two bands at 600 and 740 nm. Their decay is similar under 193 nm laser and may be fitted with the first order fractal kinetics or stretched exponent. Thermally stimulated luminescence contains only band at 600 nm. The 248 nm laser excites luminescence at 740 nm according to intra center process with decay time constant about 4 ms at 9 K. Both type of luminescence UV and yellow were ascribed to different defects containing phosphorus. P-doped α-quartz sample heated to 550 co become opalescent. Ir spectra related to water & OH groups are changed. Photoluminescence intensity of all three bands, UV (250 nm), yellow (600 nm) and red (740 nm) strongly diminished and disappeared after heating to 660 C°. Radiation induced red luminescence of non-bridging oxygen luminescence center (NBO) appeared in crystal after heat treatment. We had observed a crystalline version of this center (l. Skuja et al, Nuclear Instruments and Methods in Physics Research B

  6. Fatigue in 0.5Li2MnO3:0.5Li(Ni1/3Co1/3Mn1/3)O2 positive electrodes for lithium ion batteries

    NASA Astrophysics Data System (ADS)

    Riekehr, Lars; Liu, Jinlong; Schwarz, Björn; Sigel, Florian; Kerkamm, Ingo; Xia, Yongyao; Ehrenberg, Helmut

    2016-09-01

    Two different Li-rich nickel-cobalt-manganese-oxide (Li-rich NCM) active materials with the same nominal composition 0.5Li2MnO3:0.5Li(Ni1/3Co1/3Mn1/3)O2 but different pristine nano structure have been analyzed structurally and electrochemically in different cycling states. For structural characterization, transmission electron microscopy (TEM) and high resolution synchrotron powder diffraction (S-XRD) experiments were conducted. The changes in structure with increasing cycle number are correlated with characteristic features in the corresponding electrochemical dQ/dV-profiles that were obtained by galvanostatically cycling the two different active materials. The presented data demonstrates that structural changes upon cycling, e.g. LiMnO2 and spinel formation, strongly depend on the degree oxygen is involved in the reversible charge compensation for delithiation/lithiation. According to our data, firstly a twin-like environment with nanometer dimensions is formed within the R-3m matrix during the initial cycle, which then gradually transforms into a spinel-like structure with increasing cycle number. As another result, we can show that Li2MnO3 to LiMnO2 transformation is not directly dependent in the irreversible oxygen loss in the first cycle but more importantly on transition metal migration. A model is presented explaining the dependency of LiMnO2 and spinel formation on the ability of Li-rich active materials to include oxygen in the charge compensation process.

  7. 5-Fluoro-1-[(4S,5R)-5-(2-hydroxy­ethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrimidine-2,4(1H,3H)-dione

    PubMed Central

    Mendoza, Angel; Sosa-Rivadeneyra, Martha; Sartillo-Piscil, Fernando; Quintero, Leticia; Flores-Alamo, Marcos

    2010-01-01

    In the title compound, C11H15FN2O5, the five-membered ring has an envelope conformation, while the six-membered ring is essentially planar, with a maximum deviation of 0.032 (2) Å from the mean plane. The crystal packing is stabilized by inter­molecular N—H⋯O and O—H⋯O hydrogen bonds, generating a layer structure parallel to (001). PMID:21579410

  8. α5β1 integrin recycling promotes Arp2/3-independent cancer cell invasion via the formin FHOD3

    PubMed Central

    Paul, Nikki R.; Allen, Jennifer L.; Chapman, Anna; Morlan-Mairal, Maria; Zindy, Egor; Jacquemet, Guillaume; Fernandez del Ama, Laura; Ferizovic, Nermina; Green, David M.; Howe, Jonathan D.; Ehler, Elisabeth; Hurlstone, Adam

    2015-01-01

    Invasive migration in 3D extracellular matrix (ECM) is crucial to cancer metastasis, yet little is known of the molecular mechanisms that drive reorganization of the cytoskeleton as cancer cells disseminate in vivo. 2D Rac-driven lamellipodial migration is well understood, but how these features apply to 3D migration is not clear. We find that lamellipodia-like protrusions and retrograde actin flow are indeed observed in cells moving in 3D ECM. However, Rab-coupling protein (RCP)-driven endocytic recycling of α5β1 integrin enhances invasive migration of cancer cells into fibronectin-rich 3D ECM, driven by RhoA and filopodial spike-based protrusions, not lamellipodia. Furthermore, we show that actin spike protrusions are Arp2/3-independent. Dynamic actin spike assembly in cells invading in vitro and in vivo is regulated by Formin homology-2 domain containing 3 (FHOD3), which is activated by RhoA/ROCK, establishing a novel mechanism through which the RCP–α5β1 pathway reprograms the actin cytoskeleton to promote invasive migration and local invasion in vivo. PMID:26370503

  9. Heterogeneous oxidation kinetics of organic biomass burning aerosol surrogates by O3, NO2, N2O5, and NO3.

    PubMed

    Knopf, Daniel A; Forrester, Seanna M; Slade, Jonathan H

    2011-12-21

    The reactive uptake coefficients (γ) of O(3), NO(2), N(2)O(5), and NO(3) by levoglucosan, abietic acid, nitroguaiacol, and an atmospherically relevant mixture of those species serving as surrogates for biomass burning aerosol have been determined employing a chemical ionization mass spectrometer coupled to a rotating-wall flow-tube reactor. γ of O(3), NO(2), N(2)O(5), and NO(3) in the presence of O(2) are in the range of 1-8 × 10(-5), <10(-6)-5 × 10(-5), 4-6 × 10(-5), and 1-26 × 10(-3), respectively, for the investigated organic substrates. Within experimental uncertainties the uptake of NO(3) was not sensitive to the presence of water vapour ( <0.5% relative humidity). [corrected]. NO(3) uptake experiments involving substrates of levoglucosan, abietic acid, and the mixture exhibit an initial strong uptake of NO(3) followed by NO(3) gas-phase recovery as a function of NO(3) exposure. In contrast, the uptake of NO(3) by nitroguaiacol continuously proceeds at the same efficiency for investigated NO(3) exposures. The derived oxidative power, i.e. the product of γ and atmospheric oxidant concentration, for applied oxidants is similar or significantly larger in magnitude than for OH, emphasizing the potential importance of these oxidants for particle oxidation. Estimated atmospheric lifetimes for the topmost organic layer with respect to O(3), NO(2), N(2)O(5), and NO(3) oxidation for typical polluted conditions range between 1-112 min, indicating the potential for significant chemical transformation during atmospheric transport. The contact angles determined prior to, and after heterogeneous oxidation by NO(3), representative of 50 ppt for 1 day, do not decrease and thus do not indicate a significant increase in hygroscopicity with potential impacts on water uptake and cloud formation processes.

  10. Perturbation analysis for the rotational spectrum of the NiBr radical in the X2Pi3/2 and A2Delta5/2 states.

    PubMed

    Yamazaki, Emi; Okabayashi, Toshiaki; Tanimoto, Mitsutoshi

    2004-07-01

    The millimeter- and submillimeter-wave spectra of the NiBr radical in the X (2)Pi(3/2) and A (2)Delta(5/2) states were observed by a source-modulated microwave spectrometer. The NiBr radical was generated in a dc glow discharge through the mixture of Br(2) vapor and Ar gas by the sputtering reaction with a Ni cathode. Observed transition frequencies were independently analyzed for both electronic states using a standard polynomial expression of a Hund's case (c) approximation. Anomalous behavior of the effective molecular constants in the X (2)Pi(3/2) state was interpreted as the result of the perturbation between the X (2)Pi(3/2) and A (2)Delta(5/2) states. The deperturbed molecular constants were derived using a simplified supermultiplet Hamiltonian including the interaction terms between the two electronic states.

  11. Preparations, structures and properties of heterobimetallic complexes based on tetrahydrofuran-2,3,4,5-tetracarboxylate

    SciTech Connect

    Jia, Tian-Jing; Li, Shu-Mu; Cao, Wei; Li, Li-Cun; Zheng, Xiang-Jun; Yuan, Da-Qiang

    2013-05-01

    Transition heterobimetallic metal-organic frameworks based on tetrahydrofuran-2,3,4,5-tetracarboxylicate (FTA), namely [M(H₂O)₆][Cu₂M(FTA)₂(H₂O)₂]·4H₂O [M=Mn (1), Co (2)], and [CuZn(FTA)(H₂O)₅]·H₂O (3) have been synthesized and characterized. Single-crystal X-ray diffraction indicates that complexes 1 and 2 are isomorphic. In 1 and 2, FTA ligand links the metal ions to a 2-D wave-like negative-charged layer with a topology of (4;6²)₂(4;6³;8²)₂(6). They possess 1-D channels with [M(H₂O)₆]²⁺ and lattice water molecules enclathrated. While in the complex 3, Cu²⁺ and Zn²⁺ ions are bridged by FTA to a 2-D neutral layer structure with a (8)₂(8⁴;12²) topology. Magnetic properties of 1–3 were analyzed in connection with their structures, which show that there exist weak antiferromagnetic interactions between metal ions. - Graphical abstract: Three heterobimetallic MOFs were constructed through the size-selectivity of TFA coordination sites for different transition metal ions based on the concept of “Hard and Soft Acids and Bases”. Highlights: • Complexes 1 and 3 contain 2-D wave-like negative-charged layers. • Complex 2 is a 2-D neutral layer structure with a (8)₂(8⁴;12²) topology. • Complexes 1–3 are the first example of heterobimetallic MOFs based on FTA. • The coordination sites of FTA show size-selectivity to metal ions.

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

    SciTech Connect

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

    2005-12-04

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

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

    DOEpatents

    Harris, Betty W.

    1986-01-01

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

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

    DOEpatents

    Harris, B.W.

    1984-11-29

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

  15. 4-(1,3-Benzodioxol-5-yl)-2-oxo-1,2,5,6-tetra-hydro-benzo[h]quinoline-3-carbo-nitrile.

    PubMed

    Asiri, Abdullah M; Faidallah, Hassan M; Al-Youbi, Abdulrahman O; Alamry, Khalid A; Ng, Seik Weng

    2011-09-01

    In the mol-ecule of the title compound, C(21)H(14)N(2)O(3), the tetra-hydro-benzo[h]quinoline fused-ring system is buckled owing to the ethyl-ene -CH(2)CH(2)- fragment, the benzene ring and the pyridine ring being twisted by 24.3 (1)°. The ring of the benzodioxol system is bent away from the pyridine ring by 61.4 (1)° in order to avoid crowding the cyanide substituent. Two mol-ecules are linked by a pair of N-H⋯O hydrogen bonds to form a centrosymmetric dimer. PMID:22064284

  16. 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.

  17. Crystal structure of (+)-methyl (E)-3-[(2S,4S,5R)-2-amino-5-hy-droxy-meth-yl-2-tri-chloro-methyl-1,3-dioxolan-4-yl]-2-methyl-prop-2-enoate.

    PubMed

    Oishi, Takeshi; Yasushima, Daichi; Yuasa, Kihiro; Sato, Takaaki; Chida, Noritaka

    2016-03-01

    In the title compound, C10H14Cl3NO5, the five-membered dioxolane ring adopts an envelope conformation. The C atom at the flap, which is bonded to the hy-droxy-methyl substituent, deviates from the mean plane of other ring atoms by 0.357 (5) Å. There are two intra-molecular hydrogen bonds (O-H⋯N and N-H⋯O) between the hy-droxy and amino groups, so that O- and N-bound H atoms involved in these hydrogen bonds are each disordered with equal occupancies of 0.50. The methyl 2-methyl-prop-2-enoate substituent also shows a disordered structure over two sets of sites with refined occupancies of 0.482 (5) and 0.518 (5). In the crystal, mol-ecules are connected into a dimer by an O-H⋯O hydrogen bond. The dimers are further linked by N-H⋯O, C-H⋯N and C-H⋯O inter-actions, extending a sheet structure parallel to ([Formula: see text]01). PMID:27006804

  18. 2,4,6-Triamino-1,3,5-triazine-1H-isoindole-1,3(2H)-dione (1/3).

    PubMed

    Perpétuo, Genivaldo Júlio; Janczak, Jan

    2007-05-01

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

  19. 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.

  20. 2-Amino-5-methyl­pyridinium 3-chloro­benzoate

    PubMed Central

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

    2012-01-01

    The 3-chloro­benzoate anion of the title salt, C6H9N2 +·C7H4ClO2 −, is nearly planar with a dihedral angle of 2.44 (13)° between the benzene ring and the carboxyl­ate group. In the crystal, the protonated N atom and the 2-amino group of the cation are hydrogen bonded to the carboxyl­ate O atoms of the anion via a pair of N—H⋯O hydrogen bonds with an R 2 2(8) ring motif, forming an approximately planar ion pair with a dihedral angle of 7.92 (5)° between the pyridinium and benzene rings. The ion pairs are further connected via N—H⋯O and C—H⋯O hydrogen bonds, forming a two-dimensional network parallel to the bc plane. PMID:23284506

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

    PubMed Central

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

    2014-01-01

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

  2. Sorption-desorption capacity of oil shale materials. Volume 2. Experimental methods and results. [2-hydroxynaphthalene, 1,2,3,4-tetrahydroquinoline, and 2,3,5-trimethylphenol

    SciTech Connect

    Boardman, G.D.; Godrej, A.N.; Cowher, D.M.; Lu, Y.W.

    1985-12-01

    The primary objective of this research was to evaluate the sorption/desorption (S/D) behavior of several inorganic and organic agents in the presence of four shales (Antrim, Anvil Points, Oxy 6, and Run 16) and a western soil. In addition, an attempt was made to relate batch test results to data obtained in continuous-flow, column trials, and to develop a spectrophotometric method for the analysis of organic compound mixtures. With respect to the results of studies with the inorganic agents, it appeared that retort temperature and porosity (and/or hydraulic conductivity) was strongly correlated to the distribution and quantity of inorganic agents which eluted from the shales. Most of the inorganic agents eluted from columns of the shales in the first two to eight pore volumes of effluent. Shales retorted at a lower temperature appeared to have a greater capacity for arsenic, cadmium, and fluoride removals than the other shales considered. Arsenic, cadmium, and iron were generally removed to below detection limits. In the case of cadmium and iron, removals were effected largely by precipitation due to the relatively high pH of the shale surfaces and associated fluids. Experiments with the organic agents indicated that 2-hydroxy-naphthalene was generally sorbed better than 1,2,3,4-tetrahydroquinoline which in most trials was more completely sorbed than 2,3,5-trimethylphenol. Overall, it appeared that Antrim shale was the best sorbent for the organic agents considered and Run 16 was generally the worst. Anvil Points and Oxy 6 shales often ranked intermediate to the other shales as sorbents and provided similar results. The western soil provided for sorption levels of the organics which were nearly as good, if not better, than those accomplished by the shales. 188 refs., 100 figs., 21 tabs.

  3. Drosophila SMN complex proteins Gemin2, Gemin3, and Gemin5 are components of U bodies

    SciTech Connect

    Cauchi, Ruben J.; Sanchez-Pulido, Luis; Liu, Ji-Long

    2010-08-15

    Uridine-rich small nuclear ribonucleoproteins (U snRNPs) play key roles in pre-mRNA processing in the nucleus. The assembly of most U snRNPs takes place in the cytoplasm and is facilitated by the survival motor neuron (SMN) complex. Discrete cytoplasmic RNA granules called U bodies have been proposed to be specific sites for snRNP assembly because they contain U snRNPs and SMN. U bodies invariably associate with P bodies, which are involved in mRNA decay and translational control. However, it remains unknown whether other SMN complex proteins also localise to U bodies. In Drosophila there are four SMN complex proteins, namely SMN, Gemin2/CG10419, Gemin3 and Gemin5/Rigor mortis. Drosophila Gemin3 was originally identified as the Drosophila orthologue of human and yeast Dhh1, a component of P bodies. Through an in silico analysis of the DEAD-box RNA helicases we confirmed that Gemin3 is the bona fide Drosophila orthologue of vertebrate Gemin3 whereas the Drosophila orthologue of Dhh1 is Me31B. We then made use of the Drosophila egg chamber as a model system to study the subcellular distribution of the Gemin proteins as well as Me31B. Our cytological investigations show that Gemin2, Gemin3 and Gemin5 colocalise with SMN in U bodies. Although they are excluded from P bodies, as components of U bodies, Gemin2, Gemin3 and Gemin5 are consistently found associated with P bodies, wherein Me31B resides. In addition to a role in snRNP biogenesis, SMN complexes residing in U bodies may also be involved in mRNP assembly and/or transport.

  4. 21 CFR 73.3115 - 2-[[2,5-Diethoxy-4-[(4-methylphenyl)thiol]phenyl]azo]-1,3,5-benzenetriol.

    Code of Federal Regulations, 2013 CFR

    2013-04-01

    ... may be safely used to mark soft (hydrophilic) contact lenses with the letter R or the letter L for... exceed 1.1×10−7 grams in a soft (hydrophilic) contact lens. (2) When used as specified in the labeling...-benzenetriol. (a) Identity. The color additive2- phenyl]azo]-1,3,5-benzenetriol is formed in situ in...

  5. 21 CFR 73.3115 - 2-[[2,5-Diethoxy-4-[(4-methylphenyl)thiol]phenyl]azo]-1,3,5-benzenetriol.

    Code of Federal Regulations, 2012 CFR

    2012-04-01

    ... may be safely used to mark soft (hydrophilic) contact lenses with the letter R or the letter L for... exceed 1.1×10−7 grams in a soft (hydrophilic) contact lens. (2) When used as specified in the labeling...-benzenetriol. (a) Identity. The color additive2- phenyl]azo]-1,3,5-benzenetriol is formed in situ in...

  6. 21 CFR 73.3115 - 2-[[2,5-Diethoxy-4-[(4-methylphenyl)thiol]phenyl]azo]-1,3,5-benzenetriol.

    Code of Federal Regulations, 2014 CFR

    2014-04-01

    ... may be safely used to mark soft (hydrophilic) contact lenses with the letter R or the letter L for... exceed 1.1×10−7 grams in a soft (hydrophilic) contact lens. (2) When used as specified in the labeling...-benzenetriol. (a) Identity. The color additive2- phenyl]azo]-1,3,5-benzenetriol is formed in situ in...

  7. 21 CFR 73.3115 - 2-[[2,5-Diethoxy-4-[(4-methylphenyl)thiol]phenyl]azo]-1,3,5-benzenetriol.

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ... (hydrophilic) contact lenses. (b) Uses and restrictions. The color additive 2- phenyl]azo]-1,3,5-benzenetriol may be safely used to mark soft (hydrophilic) contact lenses with the letter R or the letter L for... exceed 1.1×10−7 grams in a soft (hydrophilic) contact lens. (2) When used as specified in the...

  8. 21 CFR 73.3115 - 2-[[2,5-Diethoxy-4-[(4-methylphenyl)thiol]phenyl]azo]-1,3,5-benzenetriol.

    Code of Federal Regulations, 2011 CFR

    2011-04-01

    ... (hydrophilic) contact lenses. (b) Uses and restrictions. The color additive 2- phenyl]azo]-1,3,5-benzenetriol may be safely used to mark soft (hydrophilic) contact lenses with the letter R or the letter L for... exceed 1.1×10−7 grams in a soft (hydrophilic) contact lens. (2) When used as specified in the...

  9. Metallic Borides, La2Re3B7 and La3Re2B5, Featuring Extensive Boron-Boron Bonding.

    PubMed

    Bugaris, Daniel E; Malliakas, Christos D; Chung, Duck Young; Kanatzidis, Mercouri G

    2016-02-15

    La2Re3B7 and La3Re2B5 have been synthesized in single-crystalline form from a molten La/Ni eutectic at 1000 °C in the first example of the flux crystal growth of ternary rare-earth rhenium borides. Both compounds crystallize in their own orthorhombic structure types, with La2Re3B7 (space group Pcca) having lattice parameters a = 7.657(2) Å, b = 6.755(1) Å, and c = 11.617(2) Å, and La3Re2B5 (space group Pmma) having lattice parameters a = 10.809(2) Å, b = 5.287(1) Å, and c = 5.747(1) Å. The compounds possess three-dimensional framework structures that are built up from rhenium boride polyhedra and boron-boron bonding. La3Re2B5 features fairly common B2 dumbbells, whereas La2Re3B7 has unique one-dimensional subunits composed of alternating triangular B3 and trans-B4 zigzag chain fragments. Also observed in La3Re2B5 is an unusual coordination of B by an octahedron of La atoms. Electronic band structure calculations predict that La2Re3B7 is a semimetal, which is observed in the electrical resistivity data as measured on single crystals, with behavior obeying the Bloch-Grüneisen model and a room-temperature resistivity ρ300 K of ∼375 μΩ cm. The electronic band structure calculations also suggest that La3Re2B5 is a regular metal. PMID:26812202

  10. Raman, dielectric and AC-conductivity behavior of Dy2O3 contained K0.5Na0.5NbO3 ceramics

    NASA Astrophysics Data System (ADS)

    Mahesh, P.; Pamu, D.

    2016-05-01

    Lead-free piezoelectric (K0.5Na0.5)NbO3+ x wt% Dy2O3 (x = 0 - 1.5) (KNND) ceramics have been prepared by solid state reaction method. The effect of Dy2O3 on the dielectric and electrical conductivity responses of KNN ceramics were investigated in a broad temperature (from 133 K to 673 K) and frequency (106 Hz to 108 Hz) range. Temperature dependent dielectric analysis revealed that the polymorphic phase transition orthorhombic to tetragonal transition temperature (TO-T) shifted from 199°C to room temperature with enhanced dielectric permittivity (ɛ' = 994) with the addition of Dy2O3. The effect of Dy2O3 on structural properties of KNND ceramics are analyzed interms of changes in the internal modes of NbO6 octahedra by using Raman spectroscopy. Temperature dependent (133 K - 306 K) AC-conductivity follows the variable range hopping mechanism in different temperature regimes.

  11. Incommensurate Magnetic Structure in the Cubic Noncentrosymmetric Ternary Compound Pr5Ru3Al2

    NASA Astrophysics Data System (ADS)

    Makino, Koya; Okuyama, Daisuke; Avdeev, Maxim; Sato, Taku J.

    2016-07-01

    Magnetic susceptibility and neutron powder diffraction experiments have been performed on the noncentrosymmetric ternary compound Pr5Ru3Al2. The previously reported ferromagnetic transition at 24 K was not detected in our improved-quality samples. Instead, magnetic ordering was observed in the DC magnetic susceptibility at T{c} ≃ 3.8 K. The neutron powder diffraction experiment further indicates that an incommensurate magnetic structure is established below Tc with the magnetic modulation vector {{q}} ≃ (0.066,0.066,0.066) (r.l.u.). A candidate for the magnetic structure is proposed using representation analysis.

  12. Synthesis and bioactivity of 5-(1-aryl-1H-tetrazol-5-ylsulfanylmethyl)-N-xylopyranosyl-1,3,4-oxa(thia)diazol-2-amines.

    PubMed

    He, Yao-Wu; Cao, Ling-Hua; Zhang, Jian-Bin; Wang, Duo-Zhi; Aisa, Haji Akber

    2011-04-01

    A series of new N'-[N-(2,3,4-tri-O-acetyl-β-d-xylopyranosyl)thiocarbamoyl]-2-[(1-aryl-1H-tetrazol-5-yl)sulfanyl]acetohydrazides 5a-5e were synthesized rapidly in high yields from 2-(1-aryl-1H-tetrazol-5-ylsulfanyl)acetohydrazides 3a-3e and 2,3,4-tri-O-acetyl-β-d-xylopyranosyl isothiocyanate 4, then 5a-5e were converted to a series of new 5-(1-aryl-1H-tetrazol-5-ylsulfanylmethyl)-N-(2,3,4-tri-O-acetyl-β-D-xylopyranosyl)-1,3,4-oxadiazole-2-amines 6a-6e and 5-(1-aryl-1H-tetrazol-5-ylsulfanylmethyl)-N-(2,3,4-tri-O-acetyl-β-D-xylopyranosyl)-1,3,4-thiadiazole-2-amines 7a-7e, respectively under mercuric acetate/alcohol system or acetic anhydride/phosphoric acid system, then deacetylated in the solution of CH(3)ONa/CH(3)OH. All of the novel compounds were characterized by IR, (1)H NMR, (13)C NMR, MS and elemental analysis. The structures of compounds 2e, 3e, 5a and 5c have been determined by X-ray diffraction analysis. Some of the synthesized compounds displayed PTP1B inhibition and microorganism inhibition. PMID:21353206

  13. Biotransformation of the explosives 2,4,6-trinitrotoluene and 1,3,5-triaza 1,3,5-trinitrocyclohexane by Clostridium bifermentans

    SciTech Connect

    Regan, K.M.; Crawford, R.L.

    1994-12-31

    A strain of Clostridium bifermentans isolated from a munitions-supplemented enrichment was able to remove both TNT (2,4,6-trinitrotoluene) and RDX (1,3,5-triaza 1,3,5-trinitrocyclohexane) from its growth media. Biotransformations of TNT and RDX by cometabolism in a nutrient rich medium reduced the removal time from several days to a few hours, as compared to a nutrient limited medium. Redox potential (Eh) of the media had important effects on the biological and abiological transformations of the munition compounds.

  14. N′-(5-Bromo-2-hydr­oxy-3-methoxy­benzyl­idene)isonicotinohydrazide

    PubMed Central

    Peng, San-Jun; Hou, Hai-Yun

    2008-01-01

    The title compound, C14H12BrN3O3, was prepared by reaction of 5-bromo-3-methoxy­salicylaldehyde and isonicotinohydrazide in methanol. The mol­ecule is not planar and adopts a trans configuration with respect to the C=N bond. There is an intra­molecular O—H⋯N hydrogen bond in the mol­ecule. The dihedral angle between the benzene and pyridine rings is 12.2 (2)°. In the crystal structure, mol­ecules are linked through inter­molecular N—H⋯N hydrogen bonds, forming chains running along the c-axis direction. PMID:21201194

  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. 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.

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

    PubMed

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

    2016-03-14

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

  18. Lymphocyte beta 2-adrenoceptors and adenosine 3':5'-cyclic monophosphate during and after normal pregnancy.

    PubMed Central

    von Mandach, U.; Gubler, H. P.; Engel, G.; Huch, R.; Huch, A.

    1993-01-01

    1. The beta 2-sympathomimetics, used to inhibit preterm labour, bind predominantly to beta 2-adrenoceptors, activating adenylate cyclase to form adenosine 3':5'-cyclic monophosphate (cyclic AMP), a messenger substance which inhibits the enzyme cascade triggering smooth muscle contraction. beta 2-Adrenoceptor density and cyclic AMP formation can be used as markers of beta 2-adrenergic effect. 2. The present study addresses the influence of pregnancy on the beta-adrenoceptor system. beta 2-Adrenoceptor density and cyclic AMP concentrations (basal and evoked by isoprenaline) in circulating lymphocytes were determined at three points in gestation (16, 29 and 37 weeks) and 9 weeks post partum in 22 normal pregnancies. (-)-[125Iodo]-cyanopindolol was used as the ligand to identify a homogeneous population of beta 2-adrenoceptors on lymphocytes. B- and T-cell fractions were estimated from the same samples. 3. beta 2-Adrenoceptor density decreased significantly during gestation until week 37 (P < 0.01), then increased post partum (P < 0.005). Cyclic AMP concentrations (basal and evoked by isoprenaline) were significantly lower after 16 weeks of gestation than post partum (P < 0.05). 4. The results, which cannot be explained in terms of a shift in the lymphocyte (B- and T-cell) ratio, indicate that beta-adrenoceptor density and function are reduced in normal pregnancy and only return to normal post partum. These findings may be of significance in devising future tocolytic therapy with beta 2-adrenoceptor agonists. PMID:8383562

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

    SciTech Connect

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

    2013-12-15

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

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

    NASA Astrophysics Data System (ADS)

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

    2016-05-01

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

  1. Catalytic oxidation of HCN over a 0.5% Pt/Al2O3 catalyst

    SciTech Connect

    Zhao, Haibo; Tonkyn, Russell G; Barlow, Stephan E; Koel, Bruce E; Peden, Charles HF

    2006-03-27

    The adsorption of HCN on, its catalytic oxidation with 6% O2 over 0.5% Pt/Al2O3, and the subsequent oxidation of strongly bound chemisorbed species upon heating were investigated. The observed N-containing products were N2O, NO and NO2, and some residual adsorbed N-containing species were oxidized to NO and NO2 during subsequent temperature programmed oxidation. Because N-atom balance could not be obtained after accounting for the quantities of each of these product species, we propose that N2 and was formed. Both the HCN conversion and the selectivity towards different N-containing products depend strongly on the reaction temperature and the composition of the reactant gas mixture. In particular, total HCN conversion reaches 95% above 250 C. Furthermore, the temperature of maximum HCN conversion to N2O is located between 200 and 250 C, while raising the reaction temperature increases the proportion of NOx in the products. The co-feeding of H2O and C3H6 had little, if any effect on the total HCN conversion, but C3H6 addition did increase the conversion to NO and decrease the conversion to NO2, perhaps due to the competing presence of adsorbed fragments of reductive C3H6. Evidence is also presented that introduction of NO and NO2 into the reactant gas mixture resulted in additional reaction pathways between these NOx species and HCN that provide for lean-NOx reduction coincident with HCN oxidation.

  2. 40 CFR 721.10185 - 1,2-Propanediol, 3-(diethylamino)-, polymers with 5-isocyanato-1- (isocyanatomethyl)-1,3,3...

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... 40 Protection of Environment 31 2011-07-01 2011-07-01 false 1,2-Propanediol, 3-(diethylamino)-, polymers with 5-isocyanato-1- (isocyanatomethyl)-1,3,3-trimethylcyclohexane, propylene glycol and reduced Me esters of reduced polymd. oxidized tetrafluoroethylene, 2-ethyl-1-hexanol-blocked, acetates (salts). 721.10185 Section 721.10185 Protection...

  3. 40 CFR 721.10185 - 1,2-Propanediol, 3-(diethylamino)-, polymers with 5-isocyanato-1- (isocyanatomethyl)-1,3,3...

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 40 Protection of Environment 32 2013-07-01 2013-07-01 false 1,2-Propanediol, 3-(diethylamino)-, polymers with 5-isocyanato-1- (isocyanatomethyl)-1,3,3-trimethylcyclohexane, propylene glycol and reduced Me esters of reduced polymd. oxidized tetrafluoroethylene, 2-ethyl-1-hexanol-blocked, acetates (salts). 721.10185 Section 721.10185 Protection...

  4. 40 CFR 721.10185 - 1,2-Propanediol, 3-(diethylamino)-, polymers with 5-isocyanato-1- (isocyanatomethyl)-1,3,3...

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 40 Protection of Environment 31 2014-07-01 2014-07-01 false 1,2-Propanediol, 3-(diethylamino)-, polymers with 5-isocyanato-1- (isocyanatomethyl)-1,3,3-trimethylcyclohexane, propylene glycol and reduced Me esters of reduced polymd. oxidized tetrafluoroethylene, 2-ethyl-1-hexanol-blocked, acetates (salts). 721.10185 Section 721.10185 Protection...

  5. 40 CFR 721.10185 - 1,2-Propanediol, 3-(diethylamino)-, polymers with 5-isocyanato-1- (isocyanatomethyl)-1,3,3...

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... 40 Protection of Environment 32 2012-07-01 2012-07-01 false 1,2-Propanediol, 3-(diethylamino)-, polymers with 5-isocyanato-1- (isocyanatomethyl)-1,3,3-trimethylcyclohexane, propylene glycol and reduced Me esters of reduced polymd. oxidized tetrafluoroethylene, 2-ethyl-1-hexanol-blocked, acetates (salts). 721.10185 Section 721.10185 Protection...

  6. 3-(2,4-Dichloro-benzyl-idene)-1,5-dioxa-spiro-[5.5]undecane-2,4-dione.

    PubMed

    Zeng, Wu-Lan

    2011-06-01

    In the title mol-ecule, C(16)H(14)Cl(2)O(4), the 1,3-dioxane and cyclo-hexane rings exhibit distorted boat and chair conformations, respectively. In the crystal, a pair of weak inter-molecular C-H⋯O hydrogen bonds link the mol-ecules into an inversion dimer. PMID:21754756

  7. Nonlinear optical properties of pulsed laser deposited Gd2O3 and Dy2O3 doped K0.5Na0.5NbO3 thin films

    NASA Astrophysics Data System (ADS)

    Peddigari, Mahesh; Pattipaka, Srinivas; Bharti, Gyan Prakash; Khare, Alika; Dobbidi, Pamu

    2016-08-01

    We report the structural and nonlinear optical properties of Gd2O3 and Dy2O3 doped (K0.5Na0.5)NbO3 (KNN) lead-free thin films fabricated by pulsed laser deposition technique. The crystal structure of the films was analyzed by using Rietveld method. The higher tetragonality and improved surface morphology was observed for the rare-earth oxide doped films. The change in crystal structure and tetragonality with these dopants was explained in terms of change in the internal vibration modes of NbO6 octahedra. The nonlinear optical properties of the films were measured by using single beam Z-scan technique with a continuous wave He-Ne laser (λ = 632.8 nm). All the films have shown a large third-order nonlinear susceptibility and observed to be enhanced for rare-earth doped KNN thin films (|χ(3)| = 2.69 × 10-3 esu). The maximum nonlinear refractive index, n2 = 2.02 × 10-5 cm2/W, and nonlinear absorption coefficient, β = 3.48 cm/W, were obtained for Gd2O3, and Dy2O3 doped films respectively. These results indicate that rare-earth doped KNN thin films are potential candidates for nonlinear photonic applications.

  8. Synthesis of acyclo-C-nucleosides: 2-(alditol-1-yl)-5-methylthio- and -5-benzylthio-1,3,4-thiadiazoles.

    PubMed

    Shaban, M A; Iskander, M F; el-Badry, S M

    1997-05-01

    Condensation of S-methylhydrazinecarbodithioate or S-benzylhydrazinecarbodithioate with aldopentoses or aldohexoses gave the corresponding aldehydo-sugar S-methylhydrazonecarbodithioates of S-benzylhydrazonecarbodithioates. Oxidative cyclization of these hydrazones with bromine in acetic acid gave the corresponding 2-(alditol-1-yl)-5-alkylthio-1,3,4-thiadiazoles. Acetylation of the latter gave the corresponding per-O-acetyl derivatives which were also obtained by one-pot preparation by treatment of the hydrazones with bromine and sodium acetate in acetic acid followed by acetic anhydride. Some of the prepared compounds were tested for antimicrobial activity against Escherichia coli, Bacillus subtilis, Staphylococcus aureus and Candida albicans. While hydrazones showed significant activity against these organisms, the thiadiazoles were devoid of antimicrobial activity. PMID:9183786

  9. Development of new 5-(chromene-3-yl)methylene-2,4-thiazolidinediones as antimicrobial agents

    PubMed Central

    NASTASĂ, CRISTINA MARIANA; DUMA, MIHAELA; PÎRNĂU, ADRIAN; VLASE, LAURIAN; TIPERCIUC, BRÎNDUŞA; ONIGA, OVIDIU

    2016-01-01

    Background and aims In the context of the increasing phenomenon of microbial resistance to usual drugs, the development of new treatment strategies and new therapeutic protocols is a constant need. Thiazolidinedione and chromone represent two important scaffolds in medicinal chemistry due to their large pharmacological applicability. Methods We synthesized a new 5-(chromene-3-yl)methylene-2,4-thiazolidinedione starting from 6,8-dichloro-4-oxo-4H-chromene-3-carbaldehyde. Then, by treating with different α-bromoalkylarylketones, we obtained N-substituted derivatives. All new compounds were investigated for their antimicrobial potential, using the diffusion method, against Listeria monocytogenes ATCC 13932, Staphylococcus aureus ATCC 49444, Escherichia coli ATCC 25922, Salmonella typhimurium ATCC 14028 and Candida albicans ATCC 10231. Three concentrations, 10 mg/ml, 5 mg/ml and 1 mg/ml of compounds were used. The results were evaluated by the measurement of the inhibition zone diameters and compared to those of gentamicin and fluconazole respectively, as reference drugs. Results All new synthesized compounds were characterized using physico-chemical and spectrometric methods. They displayed modest to good antimicrobial activity. New molecules 8, 9 and 10 may represent promising candidates, showing zone inhibition diameters superior to those of reference drugs. Conclusions This work presents chemical synthesis, characterization and investigation of the antibacterial and antifungal potential of 5-(chromene-3-yl)methylene-2,4-thiazolidinedione derivatives, which may be worthy of future research for designing new chemical entities. PMID:27004035

  10. The crystal structure of 4′-{4-[(2,2,5,5-tetra­methyl-N-oxyl-3-pyrrolin-3-yl)ethyn­yl]phen­yl}-2,2′:6′,2′′-terpyridine

    PubMed Central

    Meyer, Andreas; Wiecek, Jennifer; Schnakenburg, Gregor; Schiemann, Olav

    2015-01-01

    The terpyridine group of the title compound, C31H27N4O, assumes an all-transoid conformation and is essentially planar with the dihedral angles between the mean planes of the central pyridine and the two outer rings amounting to 3.87 (5) and 1.98 (5)°. The pyrroline-N-oxyl group commonly seen in such nitroxyls is found in the title structure and the mean plane of the pyrroline ring subtends a dihedral angle of 88.44 (7)° to the mean plane of the central pyridine ring. The intra­molecular separation between the nitrogen atom of the central pyridine unit of the terpyridine group and the nitroxyl group is 14.120 (2) Å. In the crystal, the mol­ecules are arranged in layers stacked along [001]. Slipped face-to-face π–π inter­actions between the pyridine rings are observed along this direction with the shortest centroid–centroid distances amounting to 3.700 (1) and 3.781 (1) Å. Furthermore, edge-on C—H⋯π inter­actions between the phenyl­ene rings of neighbouring mol­ecules are observed along this direction. A two-dimensional C—H⋯O hydrogen-bonded network is formed within the (010) plane. The shortest O⋯O separation between neighbouring mol­ecules is 5.412 (3) Å. PMID:26279889

  11. Enhancement of CO2 Adsorption and Catalytic Properties by Fe-Doping of [Ga2(OH)2(L)] (H4L = Biphenyl-3,3′,5,5′-tetracarboxylic Acid), MFM-300(Ga2)

    PubMed Central

    2016-01-01

    Metal–organic frameworks (MOFs) are usually synthesized using a single type of metal ion, and MOFs containing mixtures of different metal ions are of great interest and represent a methodology to enhance and tune materials properties. We report the synthesis of [Ga2(OH)2(L)] (H4L = biphenyl-3,3′,5,5′-tetracarboxylic acid), designated as MFM-300(Ga2), (MFM = Manchester Framework Material replacing NOTT designation), by solvothermal reaction of Ga(NO3)3 and H4L in a mixture of DMF, THF, and water containing HCl for 3 days. MFM-300(Ga2) crystallizes in the tetragonal space group I4122, a = b = 15.0174(7) Å and c = 11.9111(11) Å and is isostructural with the Al(III) analogue MFM-300(Al2) with pores decorated with −OH groups bridging Ga(III) centers. The isostructural Fe-doped material [Ga1.87Fe0.13(OH)2(L)], MFM-300(Ga1.87Fe0.13), can be prepared under similar conditions to MFM-300(Ga2) via reaction of a homogeneous mixture of Fe(NO3)3 and Ga(NO3)3 with biphenyl-3,3′,5,5′-tetracarboxylic acid. An Fe(III)-based material [Fe3O1.5(OH)(HL)(L)0.5(H2O)3.5], MFM-310(Fe), was synthesized with Fe(NO3)3 and the same ligand via hydrothermal methods. [MFM-310(Fe)] crystallizes in the orthorhombic space group Pmn21 with a = 10.560(4) Å, b = 19.451(8) Å, and c = 11.773(5) Å and incorporates μ3-oxo-centered trinuclear iron cluster nodes connected by ligands to give a 3D nonporous framework that has a different structure to the MFM-300 series. Thus, Fe-doping can be used to monitor the effects of the heteroatom center within a parent Ga(III) framework without the requirement of synthesizing the isostructural Fe(III) analogue [Fe2(OH)2(L)], MFM-300(Fe2), which we have thus far been unable to prepare. Fe-doping of MFM-300(Ga2) affords positive effects on gas adsorption capacities, particularly for CO2 adsorption, whereby MFM-300(Ga1.87Fe0.13) shows a 49% enhancement of CO2 adsorption capacity in comparison to the homometallic parent material. We thus report herein the

  12. Enhancement of CO2 Adsorption and Catalytic Properties by Fe-Doping of [Ga2(OH)2(L)] (H4L = Biphenyl-3,3',5,5'-tetracarboxylic Acid), MFM-300(Ga2).

    PubMed

    Krap, Cristina P; Newby, Ruth; Dhakshinamoorthy, Amarajothi; García, Hermenegildo; Cebula, Izabela; Easun, Timothy L; Savage, Mathew; Eyley, Jennifer E; Gao, Shan; Blake, Alexander J; Lewis, William; Beton, Peter H; Warren, Mark R; Allan, David R; Frogley, Mark D; Tang, Chiu C; Cinque, Gianfelice; Yang, Sihai; Schröder, Martin

    2016-02-01

    Metal-organic frameworks (MOFs) are usually synthesized using a single type of metal ion, and MOFs containing mixtures of different metal ions are of great interest and represent a methodology to enhance and tune materials properties. We report the synthesis of [Ga2(OH)2(L)] (H4L = biphenyl-3,3',5,5'-tetracarboxylic acid), designated as MFM-300(Ga2), (MFM = Manchester Framework Material replacing NOTT designation), by solvothermal reaction of Ga(NO3)3 and H4L in a mixture of DMF, THF, and water containing HCl for 3 days. MFM-300(Ga2) crystallizes in the tetragonal space group I4122, a = b = 15.0174(7) Å and c = 11.9111(11) Å and is isostructural with the Al(III) analogue MFM-300(Al2) with pores decorated with -OH groups bridging Ga(III) centers. The isostructural Fe-doped material [Ga(1.87)Fe(0.13)(OH)2(L)], MFM-300(Ga(1.87)Fe(0.13)), can be prepared under similar conditions to MFM-300(Ga2) via reaction of a homogeneous mixture of Fe(NO3)3 and Ga(NO3)3 with biphenyl-3,3',5,5'-tetracarboxylic acid. An Fe(III)-based material [Fe3O(1.5)(OH)(HL)(L)(0.5)(H2O)(3.5)], MFM-310(Fe), was synthesized with Fe(NO3)3 and the same ligand via hydrothermal methods. [MFM-310(Fe)] crystallizes in the orthorhombic space group Pmn21 with a = 10.560(4) Å, b = 19.451(8) Å, and c = 11.773(5) Å and incorporates μ3-oxo-centered trinuclear iron cluster nodes connected by ligands to give a 3D nonporous framework that has a different structure to the MFM-300 series. Thus, Fe-doping can be used to monitor the effects of the heteroatom center within a parent Ga(III) framework without the requirement of synthesizing the isostructural Fe(III) analogue [Fe2(OH)2(L)], MFM-300(Fe2), which we have thus far been unable to prepare. Fe-doping of MFM-300(Ga2) affords positive effects on gas adsorption capacities, particularly for CO2 adsorption, whereby MFM-300(Ga(1.87)Fe(0.13)) shows a 49% enhancement of CO2 adsorption capacity in comparison to the homometallic parent material. We thus report

  13. High temperature mass spectrometric studies on Usbnd Ga system: Thermodynamic properties over (U3Ga5 + UGa2) and (UGa2 + UGa3) phase regions

    NASA Astrophysics Data System (ADS)

    Manikandan, P.; Trinadh, V. V.; Bera, Suranjan; Narasimhan, T. S. Lakshmi; Joseph, M.

    2016-07-01

    Vaporisation studies over gallium rich biphasic regions (U3Ga5 + UGa2) and (UGa2 + UGa3) in the Usbnd Ga system were carried out by Knusen effusion mass spectrometry in the temperature ranges of 1208-1366 K and 1133-1338 K, respectively. Ga(g) was the species observed in the mass spectra of the equilibrium vapour over both phase regions. From temperature dependence measurements, pressure-temperature relations were deduced as: log (pGa/Pa) = (-18216 ± 239)/(T/K) + (12.88 ± 0.18) over (U3Ga5 + UGa2) and log (pGa/Pa) = (-16225 ± 124)/(T/K) + (11.78 ± 0.10) over (UGa2 + UGa3). From these data, Gibbs free energy changes for the reactions 3UGa2(s) = U3Ga5(s) + Ga(g) and UGa3(s) = UGa2(s) + Ga(g) were computed and subsequently Gibbs free energies of formation of U3Ga5(s) and UGa3(s) were deduced as ΔfGTo U3Ga5(s) (±5.5) = -352.4 + 0.133 T(K) (kJ mol-1) (1208-1366 K) and ΔfGTo UGa3(s) (±3.8) = -191.9 + 0.082 T(K) (kJ mol-1) (1133-1338 K). The Gibbs free energy of formation of U3Ga5(s) is being reported for the first time.

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

    PubMed Central

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

    2012-01-01

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

  15. High-resolution IRCCD images of the Galactic center at 2.2 and 3.5 microns

    NASA Technical Reports Server (NTRS)

    Tollestrup, Eric V.; Becklin, E. E.; Capps, Richard W.

    1989-01-01

    An IRCCD camera was used to obtain high-resolution images at 2.2 and 3.5 microns of the Galactic center at subarcsecond resolution. These images show that the compact nonthermal radio source Sgr A-asterisk is not coincident with any part of IRS 16; Sgr A-asterisk is found to be 1.1 + or - 0.3 arcsec west of IRS 16C. At 3.5 microns, IRS 16 is a complex object. IRS 16SW is resolved into two sources, and IRS 16C may be double or extended. From the colors and sizes of the various components, it is difficult to explain these objects as stellar clusters; the required stellar density would be too high. Finally, there is evidence that there is a blue and a red source, separated by about 1 arcsec, for each of the northern arm sources, IRS 1W, IRS 5, and IRS 10.

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

    NASA Astrophysics Data System (ADS)

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

    2016-05-01

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

  17. 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...

  18. 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...

  19. 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...

  20. 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...

  1. 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...

  2. Complete Elastic Tensor through the First-Order Transformation in U2Rh3Si5

    NASA Astrophysics Data System (ADS)

    Leisure, R. G.; Kern, S.; Drymiotis, F. R.; Ledbetter, H.; Migliori, A.; Mydosh, J. A.

    2005-08-01

    The complete elastic tensor of U2Rh3Si5 has been determined over the temperature range of 5 300 K, including the dramatic first-order transition to an antiferromagnetic state at 25.5 K. Sharp upward steps in the elastic moduli as the temperature is decreased through the transition reveal the first-order nature of the phase change. In the antiferromagnetic state the temperature dependence of the elastic moduli scales with the square of the ordered moment on the uranium ion, demonstrating strong spin-lattice coupling. The temperature dependence of the moduli well above the transition indicates coupling of the ultrasonic waves to the crystal electric field levels of the uranium ion where the lowest state is a singlet. The elastic constant data suggest that the first-order phase change is magnetically driven by a bootstrap mechanism involving the ground state singlet and a magnetically active crystal electric field level.

  3. 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

  4. Synthesis, characterization, and crystal structure of 5,5″-Difluoro-1 H,1″ H-[3,3':3',3″-terindol]-2'(1' H)-one

    NASA Astrophysics Data System (ADS)

    Sharma, Sakshi; Banerjee, Bubun; Brahmachari, Goutam; Kant, Rajni; Gupta, Vivek K.

    2016-03-01

    The new indole derivative, 5,5''-Difluoro-1 H,1'' H-[3,3':3',3''-terindol]-2'(1' H)-one C24H15F2N3O, is synthesized in 87% yield, and its crystal structure is determined by X-ray structure analysis. The crystals are monoclinic, sp. gr. P21/ n, a = 15.4563(7), b = 10.8340(6), c = 16.4718(6) Å, β = 102.403(4)°, Z = 4. Bicyclic indole moieties form dihedral angle of 61.92(5)° with each other; the oxindole ring is twisted with respect to them at angles of 85.70(5)° and 75.62(5)°. The crystal structure is stabilized by N-H···O and C-H···O hydrogen bonds involving both the DMSO solvent molecules. In addition, one C-H···π interaction is observed.

  5. Catalytic performance of V2O5-MoO3/γ-Al2O3 catalysts for partial oxidation of n-hexane1

    NASA Astrophysics Data System (ADS)

    Mahmoudian, R.; Khodadadi, Z.; Mahdavi, Vahid; Salehi, Mohammed

    2016-01-01

    In the current study, a series of V2O5-MoO3 catalyst supported on γ-Al2O3 with various V2O5 and MoO3 loadings was prepared by wet impregnation technique. The characterization of prepared catalysts includes BET surface area, powder X-ray diffraction (XRD), and oxygen chemisorptions. The partial oxidation of n-hexane by air over V2O5-MoO3/γ-Al2O3 catalysts was carried out under flow condition in a fixed bed glass reactor. The effect of V2O5 loading, temperature, MoO3 loading, and n-hexane LHSV on the n-hexane conversion and the product selectivity were investigated. The partial oxygenated products of n-hexane oxidation were ethanol, acetic anhydride, acetic acid, and acetaldehyde. The 10% V2O5-1%MoO3/γ-Al2O3 was found in most active and selective catalyst during partial oxidation of n-hexane. The results indicated that by increasing the temperature, the n-hexane conversion increases as well, although the selectivity of the products passes through a maximum by increasing the temperature.

  6. 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

  7. Ethyl 4-(1,3-benzodioxol-5-yl)-6-methyl-2-sulfanylidene-1,2,3,4-tetra­hydro­pyrimidine-5-carboxyl­ate

    PubMed Central

    Nayak, Susanta K.; Venugopala, K. N.; Govender, Thavendran; Kruger, Hendrik G.; Maguire, Glenn E. M.; Row, Tayur N. Guru

    2011-01-01

    In the title compound, C15H16N2O4S, the dihedral angles between the planes of the benzodioxole and ester groups and the plane of the six-membered tetra­hydro­pyrimidine ring are 89.5 (1) and 20.2 (1)°, respectively. Inter­molecular N—H⋯S hydrogen bonds assemble the mol­ecules into dimers, which are further connected via N—H⋯O inter­actions into chains parallel to [010]. Weak C—H⋯S and C—H⋯π inter­actions enhance the stability of the crystal structure. PMID:22220078

  8. Ethyl 2-amino-4-(3-chloro-phen-yl)-5,10-dioxo-5,10-dihydro-4H-benzo[g]chromene-3-carboxyl-ate.

    PubMed

    Hu, Xiao; Lei, Song; Yao, Chang-Sheng

    2009-05-20

    The title mol-ecule, C(22)H(16)ClNO(5), was obtained by the reaction of (E)-ethyl 3-(3-chloro-phen-yl)-2-cyano-acrylate and 2-hydroxy-naphthalene-1,4-dione catalysed by triethylamine in ethanol. In the crystal structure, the chlorobenzene ring makes a dihedral angle of 88.63 (4)° with the fused ring system. The six-membered ring formed by an intra-molecular N-H⋯O hydrogen bond is almost planar. The crystal packing is stabilized by N-H⋯O hydrogen bonds.

  9. Unprecedented solid-state chemical reaction-from (C{sub 3}N{sub 2}H{sub 5}){sub 3}SbBr{sub 6}.H{sub 2}Oto(C{sub 3}N{sub 2}H{sub 5}){sub 5}Sb{sub 2}Br{sub 11}. From centrosymmetric to non-centrosymmetric crystal structure

    SciTech Connect

    Piecha, A.; Gagor, A.; Pietraszko, A.; Jakubas, R.

    2010-12-15

    Tris(imidazolium) hexabromoantimonate(III) hydrate, (C{sub 3}N{sub 2}H{sub 5}){sub 3}SbBr{sub 6}.H{sub 2}O, (abbreviated as TIBA) has been synthesized and characterized by X-ray (at 295, 225, 160, and 110 K), differential scanning calorimetry, dilatometry, and dielectric spectroscopy. At room temperature (phase I), the structure consists of discrete SbB{sub 6}{sup -} anions, disordered imidazolium cations, and water molecules forming a 3D array of hydrogen bonds. Below room temperature, TIBA was found to undergo isostructural discontinuous phase transition at 212/221 K (cooling-heating) (P2{sub 1}/c{r_reversible}P2{sub 1}/c). The phase transition mechanism is characterized by two contributions: an order-disorder (cationic substructure) and a displacive (water molecules) one. At high temperatures, the TIBA crystal was found to undergo an unprecedented in situ solid-state chemical reaction: (1)2(C{sub 3}N{sub 2}H{sub 5}){sub 3}SbBr{sub 6}.H{sub 2}O{sub (S)}{yields}(C{sub 3}N{sub 2}H{sub 5}){sub 5}Sb{sub 2}Br{sub 11(S)}+(C{sub 3}N{sub 2}H{sub 5})Br{sub (S)}+2H{sub 2}O This chemical transformation leads to multiphase crystallites dominated by an amorphous phase of (C{sub 3}N{sub 2}H{sub 5}){sub 5}Sb{sub 2}Br{sub 11}. The creation of ferroelectric crystallites - (C{sub 3}N{sub 2}H{sub 5}){sub 5}Sb{sub 2}Br{sub 11} - in an 'annealed' sample of (C{sub 3}N{sub 2}H{sub 5}){sub 3}SbBr{sub 6}.H{sub 2}O was confirmed by X-ray diffraction phase analysis, dielectric spectroscopy, and pyroelectric measurements. The dielectric response of the electric permittivity and the critical slowing down of the process observed near 140 K in the 'annealed' sample of TIBA are treated as a 'fingerprint' of a neat (C{sub 3}N{sub 2}H{sub 5}){sub 5}Sb{sub 2}Br{sub 11} ferroelectric. -- Graphical Abstract: Chemical reaction taking place in (C{sub 3}N{sub 2}H{sub 5}){sub 3}SbBr{sub 6}.H{sub 2}O at 328 K. Display Omitted

  10. 2.5-D/3-D resistivity modelling in anisotropic media using Gaussian quadrature grids

    NASA Astrophysics Data System (ADS)

    Zhou, Bing; Greenhalgh, Mark; Greenhalgh, S. A.

    2009-01-01

    We present a new numerical scheme for 2.5-D/3-D direct current resistivity modelling in heterogeneous, anisotropic media. This method, named the `Gaussian quadrature grid' (GQG) method, cooperatively combines the solution of the Variational Principle of the partial differential equation, Gaussian quadrature abscissae and local cardinal functions so that it has the main advantages of the spectral element method. The formulation shows that the GQG method is a modification of the spectral element method but does not employ the constant elements or require the mesh generator to match the Earth's surface. This makes it much easier to deal with geological models having a 2-D/3-D complex topography than using traditional numerical methods. The GQG technique can achieve a similar convergence rate to the spectral element method. We show it transforms the 2.5-D/3-D resistivity modelling problem into a sparse and symmetric linear equation system that can be solved by an iterative or matrix inversion method. Comparison with analytic solutions for homogeneous isotropic and anisotropic models shows that the error depends on the Gaussian quadrature order (abscissa number) and the subdomain size. The higher the order or the smaller the subdomain size that is employed, the more accurate are the results obtained. Several other synthetic examples, both homogeneous and inhomogeneous, incorporating sloping, undulating and severe topography, are presented and found to yield results comparable to finite element solutions involving a dense mesh.

  11. X-ray studies of 2-amino-4-(3-nitrophenyl)-5-oxo-4,5-dihydropyrano[3,2- c] chromene-3-carbonitrile and 2-amino-7,7-dimethyl-4-(4-nitrophenyl)-5-oxo-5,6,7,8-tetrahydro-4 H-chromene-3-carbonitrile

    NASA Astrophysics Data System (ADS)

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

    2015-12-01

    Two carbonitrile compounds, 2-amino-4-(3-nitrophenyl)-5-oxo-4,5-dihydropyrano[3,2- c] chromene-3-carbonitrile ( I) and 2-amino-7,7-dimethyl-4-(4-nitrophenyl)-5-oxo-5,6,7,8-tetrahydro-4 H-chromene-3-carbonitrile ( II), were synthesized, and their crystal structures were determined by X-ray diffraction technique. The crystals are triclinic, a = 7.7970(12), 8.2171(7), b = 9.0390(10), 9.2238(7), c = 15.148(2), 14.5585(11) Å, α = 81.439(10)°, 74.895(6)°, β = 75.194(12)°, 87.392(6)°, γ = 76.151(11)°, 78.552(7)°, for I and II, respectively, Z = 2, sp. gr. P overline 1. The pyran ring in both the compounds deviates significantly from planarity and adopts boat conformation. The crystal structure is stabilized by N-H···O and N-H···N hydrogen bonds.

  12. Perovskite solid solutions in the BaO-CuO-Y 2O 3-Nb 2O 5 system

    NASA Astrophysics Data System (ADS)

    Bremer, M.; Langbein, H.

    1999-07-01

    Freeze dried complex carboxylates are highly reactive precursors for complex perovskite solid solutions in the system BaO-CuO-Y 2O 3-Nb 2O 5 On thermal decomposition of the amorphous precursors the formation of complex crystalline phases begins at 600 °C. In most cases the themodynamically controlled phase composition is reached after a reaction time of two hours at about 900 °C. Beginning from the perovskite compound Ba 2YNbO 6 a partial substitution of Y by Cu or by a combination 2/3 Cu,1/3 Nb leads to extended fields of solid solutions with cubic perovskite structure. Substitution according to Y 0,5xBa 2(Y 1-0,5xCu xNb)O 6+x is limited to x ≤ 0,4. A compound LBa 2Cu 2NbO 8 (x=2), well characterized for L=La, does not exist for L=Y. The composition of solid solutions depends on the preparation conditions. There are some signs for an inhomogeneous distribution of B-cations in the cubic perovskites.

  13. 40 CFR 180.1052 - 2,2,5-trimethyl-3-dichloro-acetyl-1,3-oxazolidine; exemption from the requirement of a tolerance.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) PESTICIDE PROGRAMS TOLERANCES AND EXEMPTIONS FOR PESTICIDE CHEMICAL RESIDUES IN FOOD Exemptions From Tolerances § 180.1052 2,2,5-trimethyl-3-dichloro-acetyl... diisobutylthiocarbamate applied to corn fields before the corn plants emerge from the soil with a maximum of 0.5 pound...

  14. Spectroscopic studies and structure of 3-methoxy-2 -[(2,4,4,6,6-pentachloro-1,3,5,2{lambda}{sup 5},4{lambda}{sup 5},6{lambda}{sup 5}-triazatriphosphin-2-yl)oxy] benzaldehyde

    SciTech Connect

    Oezay, H.; Yildiz, M.; Uenver, H.; Durlu, T. N.

    2013-01-15

    The compound called 3-methoxy-2- [(2,4,4,6,6-pentachloro-1,3,5,2{lambda}{sup 5},4{lambda}{sup 5},6{lambda}{sup 5}-triazatriphosphin-2-yl)oxy] benzaldehyde has been synthesized from the reaction of 2-hydroxy-3-methoxybenzaldehyde with hexachlorocyclotriphosphazene. It has been characterized by elemental analysis, MS, IR, {sup 1}H NMR, {sup 13}C NMR, {sup 31}P NMR and UV-visible spectroscopic techniques. The structure of the title compound has been determind by X-ray analysis. Crystals are orthorhombic, space group P2{sub 1}2{sub 1}2{sub 1}, Z = 4, a = 7.705(1), b = 12.624(1), c = 17.825(2) A, R{sub 1} = 0.0390 and wR{sub 2} = 0.1074 [I > 2{sigma}(I)], respectively.

  15. Multiple bonds between transition metals and main-group elements. 73. Synthetic routes to rhenium(V) alkyl and rhenium(VII) alkylidyne complexes. X-ray crystal structures of (. eta. sup 5 -C sub 5 Me sub 5 )Re( double bond O)(CH sub 3 )(CH sub 2 C(CH sub 3 ) sub 3 ) and (. eta. sup 5 -C sub 5 Me sub 5 )(Br) sub 3 Re triple bond CC(CH sub 3 ) sub 3

    SciTech Connect

    Herrmann, W.A.; Felixberger, J.K.; Anwander, R.; Herdtweck, E.; Kiprof, P.; Riede, J. )

    1990-05-01

    Dialkyloxo({eta}{sup 5}pentamethylcyclopentadienyl)rhenium(V) complexes ({eta}{sup 5}-C{sub 5}Me{sub 5})Re({double bond}O)(CH{sub 3})R{prime}(R{prime} = C{sub 2}H{sub 5}, CH{sub 2}Si(CH{sub 3}){sub 3}, CH{sub 2}C(CH{sub 3}){sub 3}), 1c-e, have become accessible through alkylation of ({eta}{sup 5}-C{sub 5}Me{sub 5})Re({double bond}O)(Cl)(CH{sub 3}) (7) with R{prime}MgCl. 1c-e are the first rhenium complexes containing different alkyl ligands. The neopentyl derivative 1e (R{prime} = CH{sub 2}C(CH{sub 3}){sub 3}) crystallizes in the orthorhombic space group Pbca with a = 960.7 (2), b = 2.844.5 (4), c = 1,260.7 (2) pm, and Z = 8. The X-ray crystal structure was refined to R{sub W} = 3.9%. The chiral molecule shows a distorted tetrahedral geometry around the rhenium center. The tribromide 3b has been structurally characterized. Brown crystals of 3b belong to space group P2{sub 1}/c with unit cell dimensions a = 1,311.5 (2), b = 723.0 (1), c = 1,901.6 (2) pm, {beta} = 92.68 (1){degree}, and Z = 4. The structure exhibits a four-legged piano stool geometry with no trans influence of the neopentylidyne ligand to the bromine atom.

  16. Kinetic study of IO radical with RO2 (R = CH(3), C2H5, and CF3) using cavity ring-down spectroscopy.

    PubMed

    Enami, Shinichi; Yamanaka, Takashi; Hashimoto, Satoshi; Kawasaki, Masahiro; Nakano, Yukio; Ishiwata, Takashi

    2006-08-17

    The reactions of iodine monoxide radical, IO, with alkyl peroxide radicals, RO(2) (R = CH(3), C(2)H(5), and CF(3)), have been studied using cavity ring-down spectroscopy. The rate constant of the reaction of IO with CH(3)O(2) was determined to be (7.0 +/- 3.0) x 10(-11) cm(3) molecule(-1) s(-1) at 298 K and 100 Torr of N(2) diluent. The quoted uncertainty is two standard deviations. No significant pressure dependence of the rate constant was observed at 30-130 Torr total pressure of N(2) diluent. The temperature dependence of the rate constants was also studied at 213-298 K. The upper limit of the branching ratio of OIO radical formation from IO + CH(3)O(2) was estimated to be <0.1. The reaction rate constants of IO + C(2)H(5)O(2) and IO + CF(3)O(2) were determined to be (14 +/- 6) x 10(-11) and (6.3 +/- 2.7) x 10(-11) cm(3) molecule(-1) s(-1) at 298 K, 100 Torr of N(2) diluent, respectively. The upper limit of the reaction rate constant of IO with CH(3)I was <4 x 10(-14) cm(3) molecule(-1) s(-1).

  17. Thermoluminescence investigations on xY2O3 (60-x)P2O5·40SiO2 vitroceramics.

    PubMed

    Biró, Barna; Pascu, Andrada; Timar-Gabor, Alida; Simon, Viorica

    2015-04-01

    Thermoluminescence properties of xY2O3·(60-x)P2O5·40SiO2 vitroceramic compounds doped with xY2O3 at various concentrations (0≤x≤30mol%) were studied. Compounds with reduced Y2O3 concentration showed unsatisfactory dosimetric properties, while the vitroceramics composed of 20Y2O3·40P2O5·40SiO2 and 30Y2O3·30P2O5·40SiO2 exhibited bright signals, linear dose response and minimum detectable doses of 16mGy and 4mGy, respectively. Moreover, 30mol% Y2O3 doped vitroceramic exhibited good repeatability, acceptable batch homogeneity and poor fading signal, features that are recommending this material for dosimetry purposes.

  18. Diode laser-based cavity ring-down instrument for NO3, N2O5, NO, NO2 and O3 from aircraft

    NASA Astrophysics Data System (ADS)

    Wagner, N. L.; Dubé, W. P.; Washenfelder, R. A.; Young, C. J.; Pollack, I. B.; Ryerson, T. B.; Brown, S. S.

    2011-06-01

    This article presents a diode laser-based, cavity ring-down spectrometer for simultaneous in situ measurements of four nitrogen oxide species, NO3, N2O5, NO, NO2, as well as O3, designed for deployment on aircraft. The instrument measures NO3 and NO2 by optical extinction at 662 nm and 405 nm, respectively; N2O5 is measured by thermal conversion to NO3, while NO and O3 are measured by chemical conversion to NO2. The instrument has several advantages over previous instruments developed by our group for measurement of NO2, NO3 and N2O5 alone, based on a pulsed Nd:YAG and dye laser. First, the use of continuous wave diode lasers reduces the requirements for power and weight and eliminates hazardous materials. Second, detection of NO2 at 405 nm is more sensitive than our previously reported 532 nm instrument, and does not have a measurable interference from O3. Third, the instrument includes chemical conversion of NO and O3 to NO2 to provide measurements of total NOx (= NO + NO2) and Ox (= NO2 + O3) on two separate channels; mixing ratios of NO and O3 are determined by subtraction of NO2. Finally, all five species are calibrated against a single standard based on 254 nm O3 absorption to provide high accuracy. Disadvantages include an increased sensitivity to water vapor on the 662 nm NO3 and N2O5 channels and a modest reduction in sensitivity for these species compared to the pulsed laser instrument. The in-flight detection limit for both NO3 and N2O5 is 3 pptv (2 σ, 1 s) and for NO, NO2 and O3 is 140, 90, and 120 pptv (2 σ, 1 s) respectively. Demonstrated performance of the instrument in a laboratory/ground based environment is better by approximately a factor of 2-3. The NO and NO2 measurements are less precise than research-grade chemiluminescence instruments. However, the combination of these five species in a single instrument, calibrated to a single analytical standard, provides a complete and accurate picture of nighttime nitrogen oxide chemistry. The

  19. Polarized spectroscopic properties of Er3+:Gd2SiO5 crystal and evaluation of Er3+:Yb3+:Gd2SiO5 crystal as a 1.55 μm laser medium

    NASA Astrophysics Data System (ADS)

    Wang, H.; Huang, J. H.; Gong, X. H.; Chen, Y. J.; Lin, Y. F.; Luo, Z. D.; Huang, Y. D.

    2016-10-01

    An Er3+-doped Gd2SiO5 single crystal with high optical quality has been grown by the Czochralski method. Polarized absorption and fluorescence spectra and fluorescence lifetime of the crystal were measured at room temperature. Intensity parameters, spontaneous emission probabilities, fluorescence branching ratios, and radiative lifetimes were estimated on the basis of the Judd-Ofelt theory. Besides, potentiality of 1.55 μm laser emission in an Er3+-Yb3+ co-doped Gd2SiO5 crystal was evaluated.

  20. High Magnetic Field Properties of Ce2Rh3Ge5

    NASA Astrophysics Data System (ADS)

    Wartenbe, Mark

    2015-03-01

    The competition between localized and delocalized f electrons in heavy fermion materials produces a wide variety of interesting physical phenomena. Among these compounds is Ce2Rh3Ge5. This heavy-fermion system undergoes an antiferromagnetic transition below 4K and exhibits an angle dependent magnetic phase transition around 25 tesla. In addition, RF conductivity measurements in pulsed field (65T) have revealed quantum oscillations. Temperature dependence at fixed angle indicates relatively heavy effective masses of values ranging from around 3me on up to 10me. This indicates that the narrow f-electron density of states is partially hybridized close to the Fermi energy, but also places strict cryogenic constraints upon the measurement (3Helium temperatures are required). Fermi surface calculations have produced complex figures which lend validation to such rich behavior. Ryan Baumbach, Andrew Gallagher, Eric Bauer, Ross McDonald, Kuan-Wen Chen,David Graf.

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

    SciTech Connect

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

    1993-05-01

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

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

    NASA Astrophysics Data System (ADS)

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

    2013-02-01

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

  3. Spread of Influenza Virus A (H5N1) Clade 2.3.2.1 to Bulgaria in Common Buzzards

    PubMed Central

    Marinova-Petkova, Atanaska; Georgiev, Georgi; Seiler, Patrick; Darnell, Daniel; Franks, John; Krauss, Scott; Webby, Richard J.

    2012-01-01

    On March 15, 2010, a highly pathogenic avian influenza virus was isolated from the carcass of a common buzzard (Buteo buteo) in Bulgaria. Phylogenetic analyses of the virus showed a close genetic relationship with influenza virus A (H5N1) clade 2.3.2.1 viruses isolated from wild birds in the Tyva Republic and Mongolia during 2009–2010. Designated A/common buzzard/Bulgaria/38WB/2010, this strain was highly pathogenic in chickens but had low pathogenicity in mice and ferrets and no molecular markers of increased pathogenicity in mammals. The establishment of clade 2.3.2.1 highly pathogenic avian influenza viruses of the H5N1 subtype in wild birds in Europe would increase the likelihood of health threats to humans and poultry in the region. PMID:23017273

  4. Structure-activity relationships of 1-alkyl-5-(3,4-dichlorophenyl)- 5-[2-[(3-substituted)-1-azetidinyl]ethyl]-2-piperidones. 1. Selective antagonists of the neurokinin-2 receptor.

    PubMed

    MacKenzie, A Roderick; Marchington, Allan P; Middleton, Donald S; Newman, Sandra D; Jones, Barry C

    2002-11-21

    The design, synthesis, and pharmacological evaluation of a novel class of neurokinin-2 (NK2) antagonists 1-alkyl-5-(3,4-dichlorophenyl)-5-[2-[(3-substituted)-1-azetidinyl]ethyl]-2-piperidones (5-44) are described. These compounds are formally derived from 2 by incorporating the metabolically vulnerable N-methylamide function into a more stable six-membered ring lactam 4, resulting in increased stability in human liver microsome (HLM) preparations relative to 2 (T1/2(HLM) of 30 min vs <10 min for 2). This series was further optimized by replacing the 4,4-disubstituted piperidine functionality found in 4 with simple 3-substituted azetidines. This series, exemplified by 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(4-morpholinyl)-1-azetidinyl]ethyl]-2-piperidone 5, was found to possess excellent functional potency for the NK2 receptor in the Rabbit pulmonary artery (RPA) assay (pA2 = 9.3) and increased in vitro metabolic stability (T1/2(HLM) = 70 min) relative to 4. Metabolic route identification studies revealed that N-benzyl oxidation was a major route in this relatively lipophilic lead (log D = 3.2). Further exploration of the N-lactam substituent SAR targeting reduced lipophilicity to attenuate P-450 metabolism revealed that incorporation of a cyclopropylmethyl group in this region of the molecule gave a balance of good potency and high metabolic stability. For example, the significantly less lipophilic analogue 29 (log D = 2.3) possessed both good functional potency (RPA, pA2 = 8.1) and high in vitro metabolic stability (T1/2(HLM) = 120 min). Optimization in this N-cyclopropylmethyllactam series by modification of the nature of the azetidine 3-substituent as a strategy to further increase potency and moderate log D led to the identification of sulfamide analogue 33, which possessed both excellent metabolic stability in vitro (T1/2(HLM) >120 min) and high potency in both RPA (pA2 = 8.9) and human bladder smooth muscle (pK(b) = 8.9) functional assays. In addition, NK2

  5. In vitro cytotoxicity of novel 2,5,7-tricarbo-substituted indoles derived from 2-amino-5-bromo-3-iodoacetophenone.

    PubMed

    Mphahlele, Malose J; Makhafola, Tshepiso J; Mmonwa, Mmakwena M

    2016-10-01

    A series of novel 2,5,7-tricarbo-substituted indoles were prepared via sequential Sonogashira and Suzuki-Miyaura cross-coupling of 2-amino-5-bromo-3-iodoacetophenone with terminal acetylenes and aryl/styrylboronic acids followed by palladium chloride-mediated heteroannulation of the incipient 5-aryl/styryl-substituted 2-amino-3-(arylalkynyl)acetophenones. These polycarbo-substituted indole derivatives were evaluated for potential in vitro antiproliferative activity against the human breast adenocarcinoma (MCF-7) and human cervical cancer (HeLa) cell lines. Compounds 6f, 6i, 6k, 6m and 6n were found to exhibit significant cytotoxicity and selectivity against the HeLa cells. Compounds 6i and 6m were chosen as representative examples to evaluate their pro-apoptotic efficacy against the HeLa cell line. The compounds induced apoptosis through cell membrane alteration and DNA fragmentation caspase-dependent pathways. PMID:27499368

  6. Human Immunodeficiency Virus Type 2 (HIV-2) Gag Is Trafficked in an AP-3 and AP-5 Dependent Manner

    PubMed Central

    Alford, Justine E.; Marongiu, Michela; Watkins, Gemma L.

    2016-01-01

    Although human immunodeficiency virus (HIV) types 1 and 2 are closely related lentiviruses with similar replication cycles, HIV-2 infection is associated with slower progression to AIDS, a higher proportion of long term non-progressors, and lower rates of transmission than HIV-1, likely as a consequence of a lower viral load during HIV-2 infection. A mechanistic explanation for the differential viral load remains unclear but knowledge of differences in particle production between HIV-1 and HIV-2 may help to shed light on this issue. In contrast to HIV-1, little is known about the assembly of HIV-2 particles, and the trafficking of HIV-2 Gag, the structural component of the virus, within cells. We have established that HIV-2 Gag accumulates in intracellular CD63 positive compartments, from which it may be delivered or recycled to the cell surface, or degraded. HIV-2 particle release was dependent on the adaptor protein complex AP-3 and the newly identified AP-5 complex, but much less so on AP-1. In contrast, HIV-1 particle release required AP-1 and AP-3, but not AP-5. AP-2, an essential component of clathrin-mediated endocytosis, which was previously shown to be inhibitory to HIV-1 particle release, had no effect on HIV-2. The differential requirement for adaptor protein complexes confirmed that HIV-1 and HIV-2 Gag have distinct cellular trafficking pathways, and that HIV-2 particles may be more susceptible to degradation prior to release. PMID:27392064

  7. 1-[5-(2H-1,3-Benzodioxol-5-yl)-3-(4-methyl­phen­yl)-2-pyrazolin-1-yl]ethanone

    PubMed Central

    Loh, Wan-Sin; Razak, Ibrahim Abdul; Abdul Rahiman, M.; Ravikumar, G. N.

    2013-01-01

    In the title compound, C19H18N2O3, the pyrazoline ring is close to being planar (r.m.s. deviation = 0.035 Å) and subtends dihedral angles of 2.11 (8) and 82.63 (8)° with the p-tolyl and benzene rings, respectively. In the crystal, C—H⋯O and C—H⋯N hydrogen bonds link the mol­ecules, forming a three-dimensional network. A weak C—H⋯π inter­action involving the benzene ring is also observed. PMID:23723878

  8. Reactive and nonreactive quenching of O(1D) by the potent greenhouse gases SO2F2, NF3, and SF5CF3.

    PubMed

    Zhao, Zhijun; Laine, Patrick L; Nicovich, J Michael; Wine, Paul H

    2010-04-13

    A laser flash photolysis-resonance fluorescence technique has been employed to measure rate coefficients and physical vs. reactive quenching branching ratios for O((1)D) deactivation by three potent greenhouse gases, SO(2)F(2)(k(1)), NF(3)(k(2)), and SF(5)CF(3)(k(3)). In excellent agreement with one published study, we find that k(1)(T) = 9.0 x 10(-11) exp(+98/T) cm(3) molecule(-1) s(-1) and that the reactive quenching rate coefficient is k(1b) = (5.8 +/- 2.3) x 10(-11) cm(3) molecule(-1) s(-1) independent of temperature. We find that k(2)(T) = 2.0 x 10(-11) exp(+52/T) cm(3) molecule(-1) s(-1) with reaction proceeding almost entirely (approximately 99%) by reactive quenching. Reactive quenching of O((1)D) by NF(3) is more than a factor of two faster than reported in one published study, a result that will significantly lower the model-derived atmospheric lifetime and global warming potential of NF(3). Deactivation of O((1)D) by SF(5)CF(3) is slow enough (k(3) < 2.0 x 10(-13) cm(3) molecule(-1) s(-1) at 298 K) that reaction with O((1)D) is unimportant as an atmospheric removal mechanism for SF(5)CF(3). The kinetics of O((1)D) reactions with SO(2) (k(4)) and CS(2) (k(5)) have also been investigated at 298 K. We find that k(4) = (2.2 +/- 0.3) x 10(-10) and k(5) = (4.6 +/- 0.6) x 10(-10) cm(3) molecule(-1) s(-1); branching ratios for reactive quenching are 0.76 +/- 0.12 and 0.94 +/- 0.06 for the SO(2) and CS(2) reactions, respectively. All uncertainties reported above are estimates of accuracy (2sigma) and rate coefficients k(i)(T) (i = 1,2) calculated from the above Arrhenius expressions have estimated accuracies of +/- 15% (2sigma).

  9. 40 CFR 180.1052 - 2,2,5-trimethyl-3-dichloro-acetyl-1,3-oxazolidine; exemption from the requirement of a tolerance.

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... 40 Protection of Environment 24 2011-07-01 2011-07-01 false 2,2,5-trimethyl-3-dichloro-acetyl-1,3-oxazolidine; exemption from the requirement of a tolerance. 180.1052 Section 180.1052 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) PESTICIDE PROGRAMS TOLERANCES AND EXEMPTIONS FOR PESTICIDE CHEMICAL RESIDUES IN...

  10. Structural analysis of three methyl N-phosphorylated 5,6-dihydroxy-2-azabicyclo[2.2.1]heptane-3-carboxylates

    NASA Astrophysics Data System (ADS)

    Sousa, Carlos A. D.; Vale, M. Luísa C.; Rodríguez-Borges, José E.; Garcia-Mera, Xerardo

    2012-01-01

    Both exo and endo isomers of (±)-methyl N-diphenylphosphoryl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate and (±)-methyl N-diphenylphosphoryloxy-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate were dihydroxylated with OsO 4. The unexpected formation of (±)-methyl 5,6-dihydroxy -N-diphenylphosphoryl-2-azabicyclo[2.2.1]heptane-3- endo-carboxylate from (±)-methyl N-diphenylphosphoryloxy-2-azabicyclo[2.2.1]hept-5-ene-3- endo-carboxylate is discussed based on NMR analyses and experimental observations. The two N-diphenylphosphoryl dihydroxybicycles are analyzed in terms of their crystalline structure by X-ray crystallography.

  11. 40 CFR 721.5283 - Cobaltate (5-), bis[4-[[6-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amio]-1-hydroxy-3-sulfo-2...

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... 40 Protection of Environment 31 2011-07-01 2011-07-01 false Cobaltate (5-), bis -1-hydroxy-3-sulfo... Substances § 721.5283 Cobaltate (5-), bis -1-hydroxy-3-sulfo-2-naphthalenyl]azo]-3-hydroxy-7-nitro-1... chemical substance identified as cobaltate (5-), bis...

  12. 40 CFR 721.5283 - Cobaltate (5-), bis[4-[[6-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amio]-1-hydroxy-3-sulfo-2...

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 40 Protection of Environment 30 2010-07-01 2010-07-01 false Cobaltate (5-), bis -1-hydroxy-3-sulfo... Substances § 721.5283 Cobaltate (5-), bis -1-hydroxy-3-sulfo-2-naphthalenyl]azo]-3-hydroxy-7-nitro-1... chemical substance identified as cobaltate (5-), bis...

  13. Solid solubility and photoluminescence of Y3Al5O12:Ce3= prepared by using (Y1-xCex)2O3 as precursor

    NASA Astrophysics Data System (ADS)

    Liu, Si-Jia; Peng, Tong-Jiang; Song, Zhen; Bian, Liu; Song, Gong-Bao; Liu, Quan-Lin

    2014-04-01

    Trivalent cerium-doped yttrium aluminum garnet (YAG:Ce3=) phosphors are synthesized by solid-state reaction method through using (Y1-xCex)2O3 solid solutions as precursors. Solid solubility limits of Ce3= replacing Y3= in Y2O3 and YAG are determined to be 40% and 7.5%, respectively, based on the relationship between the lattice parameter and chemical composition. Using (Y1-xCex)2O3 as precursors we synthesize YAG:Ce3= single phase at 1450 °C and N2 atmosphere. However, under the same conditions using CeO2 there exists a second phase YAlO3 as impurity. The photoluminescence intensity of YAG:Ce3= increases monotonically with the increase of Ce concentration until it reaches a maximum at solid solubility limits of Ce3= in YAG.

  14. Trigonal Bipyramidal M(2)Ch(3)(2)(-) (M = Sn, Pb; Ch = S, Se, Te) and TlMTe(3)(3)(-) Anions: Multinuclear Magnetic Resonance, Raman Spectroscopic, and Theoretical Studies, and the X-ray Crystal Structures of (2,2,2-crypt-K(+))(3)TlPbTe(3)(3)(-).2en and (2,2,2-crypt-K(+))(2)Pb(2)Ch(3)(2)(-).0.5en (Ch = S, Se).

    PubMed

    Borrmann, Horst; Campbell, Janette; Dixon, David A.; Mercier, Hélène P. A.; Pirani, Ayaaz M.; Schrobilgen, Gary J.

    1998-12-28

    The series of group 14 metal trigonal bipyramidal anions has been extended to the mixed group 13/group 14 metal TlMTe(3)(3)(-) anions (M = Sn, Pb), obtained by the reaction of Tl(2)M(2)Te(3) and K(2)Te in en or in en/ethylamine mixtures and a stoichiometric excess of 2,2,2-crypt with respect to K(+). The thallium anions were characterized in solution by (119)Sn, (205)Tl, (207)Pb, and (125)Te NMR spectroscopy. The small magnitudes of the relativistically corrected reduced coupling constants, (1)(K(M)(-)(Ch))(RC) and (1)(K(Tl)(-)(Ch))(RC), observed for the previously reported M(2)Ch(3)(2)(-) (Ch = Se, Te) and the TlMTe(3)(3)(-) anions are consistent with predominantly p-bonded cages, and this observation is supported by local and nonlocal density functional theory (DFT) calculations. Theory indicates M-M and Tl-M interactions of high s character corresponding to Mayer bond orders of 0.13-0.32. The (K(M)(-)(M))(RC) and (K(Tl)(-)(M))(RC) couplings are unusually large compared to those of the butterfly-shaped Tl(2)Ch(2)(2)(-) anions and likely arise from higher M-M and Tl-M bond orders, a larger number of coupling pathways, and smaller M-Ch-M and M-Ch-Tl bond angles. The TlPbTe(3)(3)(-) anion has also been structurally characterized by X-ray crystallography in (2,2,2-crypt-K(+))(3)TlPbTe(3)(3)(-).2en [monoclinic system, space group P2(1)/c, Z = 4, a = 15.256(5) Å, b = 26.087(9) Å, c = 20.984(8) Å, and beta = 93.03(3) degrees ] along with Pb(2)Ch(3)(2)(-) (Ch = S, Se) in (2,2,2-crypt-K(+))(2)Pb(2)Ch(3)(2)(-).0.5en [Pb(2)S(3)(2)(-): triclinic system, space group P&onemacr;, Z = 2, a = 10.189(2) Å, b = 11.329(2) Å, c = 23.194(4) Å, alpha = 95.439(14) degrees, beta = 92.562(14) degrees, and gamma = 90.549(14) degrees; Pb(2)Se(3)(2)(-): triclinic system, space group P&onemacr;, Z = 2, a = 10.187(2) Å, b = 11.403(2) Å, c = 23.360(6) Å, alpha = 95.26(2) degrees, beta = 92.17(2) degrees, and gamma = 90.89(2) degrees ]. Density functional theory calculations show that

  15. Pharmacological properties of 3-phenyl-5β diethylaminoethyl-1,2,4-oxadiazole

    PubMed Central

    Silvestrini, B.; Pozzatti, C.

    1961-01-01

    The general pharmacological properties of Oxolamine (3-phenyl-5β-diethylaminoethyl-1,2,4-oxadiazole) are described. The antitussive activity of this drug is more apparent in tests involving a diffuse stimulation of the bronchial tree than with electrical stimulation of the superior laryngeal nerve. These results suggest a predominantly peripheral mechanism of action. Oxolamine also possesses analgesic-anti-inflammatory, local anaesthetic and antispasmodic properties. The acute and chronic toxicities of Oxolamine are low, and the experimental results indicate the absence of side effects. The possibility that the antitussive activity is related to the other pharmacological properties is discussed. PMID:19108149

  16. Crystal assembly based on 3,5-bis(2'-benzimidazole) pyridine and its complexes

    NASA Astrophysics Data System (ADS)

    Tong, Shan Ling; Tian, Zhao Yong; Wu, Ya Hong; Yan, Yan; Hu, Sheng; Yu, Jian

    2013-03-01

    Imdazole, pyridine and their derivatives have been considered as excellent ligands in supramolecular self-assembly. In this paper, a ligand molecule 3,5-bis (2'-benzimidazole) pyridine (BBP) was prepared, and two different crystal architectures based on the ligand molecule were self-assembled by diffusion/solvothermal ways. Furthermore, several crystal architectures of several relative complexes were also successfully assembled. These crystal structures were well defined by X-ray diffractions. Structural resolutions indicated that, as building blocks, this bibenzimidazole pyridine molecules exhibited coordination varieties in constructing the crystal architectures based on its related complexes.

  17. The MEF2C-Related and 5q14.3q15 Microdeletion Syndrome

    PubMed Central

    Zweier, M.; Rauch, A.

    2012-01-01

    Disorders related to the autosomal transcription factor MEF2C located in 5q14.3 were first described in 2009 and have since evolved to one of the more common microdeletion syndromes. Mutational screening in a larger cohort revealed heterozygous de novo mutations of MEF2C in about 1% of patients with moderate to severe intellectual disability, and the phenotype is similar in patients with intragenic deletions and multigenic microdeletions. Clinically, MEF2C-related disorders are characterized by severe intellectual disability with absent speech and limited walking abilities, hypotonia, seizures, and a variety of minor brain anomalies. The majority of patients show a similar facial gestalt with broad forehead, flat nasal bridge, hypotonic mouth, and small chin, as well as strabismus, but this phenotype is clinically not well recognized. The course of the disease is generally quite uniform, but patients with point mutations and smaller deletions seem to have a higher chance of walking skills and a lower risk of refractory seizures. Patients in whom the microdeletion also includes the RASA1 gene show features of the respective capillary and arterio-venous malformations and fistula syndrome. The phenotypic overlap with Rett syndrome is explained by a shared pathway and, accordingly, diminished MECP2 and CDKL5 expression is measureable in patients with MEF2C defects. Further research of this pathway may therefore eventually lead to a common therapeutic target. PMID:22670137

  18. Synthesis, structural characterization and theoretical approach of 3-(2,6-dichlorobenzyl)-5-methyl-N-nitro-1,3,5-oxadiazinan-4-imine.

    PubMed

    Ni, Haiwei; Zhang, Yu; Zhang, Fang; Zhao, Jianying; Wu, Liubi; Chu, Xiaozhong

    2015-03-01

    3-(2,6-Dichlorobenzyl)-5-methyl-N-nitro-1,3,5-oxadiazinan-4-imine (DNOI) was synthesized and characterized by X-ray diffraction, FT-IR, FT-Raman and UV-Vis spectra. The X-ray diffraction study showed that DNOI has a one dimensional configuration, due to the intermolecular C9H⋯O1 and N4H⋯O2 hydrogen bonds. The benzene ring and the oxadiazine rings are tilted with respect to each other by 63.07° (C3N1C5C6). Vibrational spectra and electronic spectra measurements were made for the compound. Optimized geometrical structure and harmonic vibrational frequencies were computed with DFT (B3LYP, B3P86, and M062X) methods using 6-311++G(d,p) basis set. Assignments of the observed spectra were proposed. The equilibrium geometries computed by all of the methods were compared with X-ray diffraction results. The absorption spectra of the title compound were computed both in gas phase and in CH3OH solution using TD-B3LYP/6-311++G(d,p) and PCM-B3LYP/6-311++G(d,p) approaches, respectively. The calculated results provide a good description of positions of the bands maxima in the observed electronic spectrum. Temperature dependence of thermodynamic parameters in the range of 100-1000K were determined, entropy, heat capacity and enthalpy changes were increasing with temperature increasing, while for Gibbs free energy is decreasing with temperature increasing. The bond orbital occupancies, contribution from parent natural bond orbital (NBO), the natural atomic hybrids was calculated and discussed.

  19. Nonmagnetic ions enhance magnetic order in the ludwigite Co5Sn(O2BO3)2

    NASA Astrophysics Data System (ADS)

    Medrano, Cynthia P. Contreras; Freitas, D. C.; Sanchez, D. R.; Pinheiro, C. B.; Eslava, G. G.; Ghivelder, L.; Continentino, M. A.

    2015-02-01

    The ludwigite Co5Sn(O2BO3)2 was studied using x-ray diffraction, Mössbauer spectroscopy, and magnetic and thermodynamic measurements. This material belongs to a family of oxyborates which presents low-dimensional subunits in the form of three-leg ladders in its structure. The subunits confer to these materials a strong anisotropy in their exchange interactions that provide to the ludwigites several interesting magnetic properties, from partial ordering to spin-glass states. Despite being doped by nonmagnetic ions, Co5Sn(O2BO3)2 has long-range magnetic order below 82 K which is, surprisingly, the highest critical temperature found so far in the ludwigites. This record can be explained by the absence of double-exchange interactions, usually present in the ludwigites and that gives rise to strong competition. In this paper we study the magnetic and structural properties of Co5Sn(O2BO3)2 and compare our results with those obtained in other cobalt ludwigites.

  20. Electronic structure and local magnetism of 3d-5d impurity substituted CeFe2

    NASA Astrophysics Data System (ADS)

    Das, Rakesh; Das, G. P.; Srivastava, S. K.

    2016-04-01

    We present here a systematic first-principles study of electronic structure and local magnetic properties of Ce[Fe0.75M0.25]2 compounds, where M is a 3d, 4d or 5d transition or post-transition element, using the generalized gradient approximation of the density functional theory. The d-f band hybridizations existing in CeFe2 get modified by the impurity M in an orderly manner across a period for each impurity series: the hybridization is strongest for the Mn group impurity in the period and gets diminished on either side of it. The weakening of the d-f hybridization strength is also associated with a relative localization of the Ce 4f states with respect to the delocalized 4f states in CeFe2. The above effects are most prominent for 3d impurity series, while for 4d and 5d impurities, the hybridizations and relocalizations are relatively weak due primarily to the relatively extended nature of 4d and 5d wavefunctions. The Ce local moment is found to decrease from the CeFe2 value in proportion to the strength of relocalization, thus following almost the same orderly trend as obeyed by the d-f hybridization. Further, depending on the way the spin-up and spin-down densities of states of an impurity shift relative to the Fermi energy, the impurity local moments are highest for Mn or Fe group, reduce on either side, become zero for Ni to Ga, and are small but negative for V and Ti. The Ce hyperfine field is found to follow the M local moment in a linear fashion, and vice-versa.

  1. 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

  2. Diode laser-based cavity ring-down instrument for NO3, N2O5, NO, NO2 and O3 from aircraft

    NASA Astrophysics Data System (ADS)

    Wagner, N. L.; Dubé, W. P.; Washenfelder, R. A.; Young, C. J.; Pollack, I. B.; Ryerson, T. B.; Brown, S. S.

    2011-03-01

    This article presents a diode laser based, cavity ring-down spectrometer for simultaneous in situ measurements of four nitrogen oxide species, NO3, N2O5, NO, NO2, as well as O3, designed for deployment on aircraft. The instrument measures NO3 and NO2 by optical extinction at 662 nm and 405 nm, respectively; N2O5 is measured by thermal conversion to NO3, while NO and O3 are measured by chemical conversion to NO2. The instrument has several advantages over previous instruments developed by our group for measurement of NO2, NO3 and N2O5 alone, based on a pulsed Nd:YAG and dye laser. First, the use of continuous wave diode lasers reduces the requirements for power and weight and eliminates hazardous materials. Second, detection of NO2 at 405 nm is more sensitive than our previously reported 532 nm instrument, and does not have a measurable interference from O3. Third, the instrument includes chemical conversion of NO and O3 to NO2 to provide measurements of total NOx (= NO + NO2) and Ox (= NO2 + O3) on two separate channels; mixing ratios of NO and O3 are determined by subtraction of NO2. Finally, all five species are calibrated against a single standard based on 254 nm O3 absorption to provide high accuracy. Disadvantages include an increased sensitivity to water vapor on the 662 nm NO3 and N2O5 channels and a modest reduction in sensitivity for these species compared to the pulsed laser instrument. The measurement precision for both NO3 and N2O5 is below 1 pptv (2σ, 1 s) and for NO, NO2 and O3 is 170, 46, and 56 pptv (2σ, 1 s) respectively. The NO and NO2 measurements are less precise than research-grade chemiluminescence instruments. However, the combination of these five species in a single instrument, calibrated to a single analytical standard, provides a complete and accurate picture of nighttime nitrogen oxide chemistry. The instrument performance is demonstrated using data acquired during a recent field campaign in California.

  3. Diurnal and seasonal variations of iodocarbons (CH2ClI, CH2I2, CH3I, and C2H5I) in the marine atmosphere

    NASA Astrophysics Data System (ADS)

    Yokouchi, Yoko; Saito, Takuya; Ooki, Atsushi; Mukai, Hitoshi

    2011-03-01

    Four iodocarbons, chloroiodomethane (CH2ClI), diiodomethane (CH2I2), methyl iodide (CH3I), and ethyl iodide (C2H5I), were measured with an automated preconcentration gas chromatography-mass spectrometry system at two remote marine sites, Hateruma Island (24.05°N, 123.8°E) in the East China Sea and Cape Ochiishi (43.15°N, 145.5°E) on the eastern coast of Hokkaido, for 17 months, giving the first full-year high-frequency data sets for all these compounds. CH2ClI and CH2I2, which are highly photolyzed, showed remarkable diurnal variation in all seasons, with lower concentrations in the daytime, whereas CH3I and C2H5I showed no significant diurnal changes. At Cape Ochiishi, all of the iodocarbons showed clear seasonal variations and were highest in summer and autumn, which are characterized by algal blooms in the adjacent ocean. At Hateruma Island, which is surrounded by subtropical oligotrophic waters, the seasonal variations were not significant, but C2H5I and CH2I2 showed lower mixing ratios in summer. The nighttime mixing ratio of CH2ClI was strongly and positively correlated with wind speed throughout the observation period at Hateruma Island, suggesting the ubiquitous presence of CH2ClI sources, probably nonbiogenic, in the subtropical ocean. CH3I and C2H5I mixing ratios occasionally increased at Hateruma Island concurrently with winter and spring pollution events from the Asian continent, indicating possible continental anthropogenic sources or emissions from seawater off the continental coast. A rise in the CH3I baseline mixing ratio was also observed at Hateruma Island, when the air mass origin became more southerly, compared with the earlier, easterly source area, suggesting higher concentrations in equatorial regions.

  4. In vivo EPR imaging of differential tumor targeting using cis-3,4-di(acetoxymethoxycarbonyl)-2,2,5,5-tetramethyl-1-pyrrolidinyloxyl

    PubMed Central

    Redler, Gage; Barth, Eugene D.; Bauer, Kenneth S.; Kao, Joseph P.Y.; Rosen, Gerald M.; Halpern, Howard J.

    2015-01-01

    Purpose EPR spectroscopy promises quantitative images of important physiologic markers of animal tumors and normal tissues, such as pO2, pH, and thiol redox status. These parameters of tissue function are conveniently reported by tailored nitroxides. For defining tumor physiology, it is vital that nitroxides are selectively localized in tumors relative to normal tissue. Furthermore, these paramagnetic species should be specifically taken up by cells of the tumor, thereby reporting on both the site of tumor formation and the physiological status of the tissue. This study investigates the tumor localization of the novel nitroxide, cis-3,4-di(acetoxymethoxycarbonyl)-2,2,5,5-tetramethyl-1-pyrrolidinyloxyl 3 relative to the corresponding di-acid 4. Methods We obtained images of nitroxide 3 infused intravenously into C3H mice bearing 0.5-cm3 FSa fibrosarcoma on the leg, and compared these with images of similar tumors infused with nitroxide 4. Results The ratio of spectral intensity from within the tumor-bearing region to that of normal tissue was higher in the mice injected with 3 relative to 4. Conclusion This establishes the possibility of tumor imaging with a nitroxide with intracellular distribution and provides the basis for EPR images of animal models to investigate the relationship between crucial aspects of tumor microenvironment and malignancy and its response to therapy. PMID:23776127

  5. Ab Initio Thermodynamic Study of the CO2 Capture Properties of Potassium Carbonate Sesquihydrate, K2CO3·1.5H2O

    SciTech Connect

    Duan, Yuhua; Luebkes,David R.; Pennline, Henry W; Li, Bingyun Li; Janik, Michael J.; Halley, Woods

    2012-01-01

    By combining density functional theory and lattice phonon dynamics, the thermodynamic properties of CO2 absorption/desorption reactions with dehydrated potassium carbonates through K2CO3·1.5H2O + CO2 = 2KHCO3 + 0.5H2O(g) are analyzed. The energy change and the chemical potential of this reaction have been calculated and used to evaluate its thermodynamic properties and phase transitions. The results indicate that the K2CO3·1.5H2O can only be applied for postcombustion CO2 capture technology at temperatures lower than its phase transition temperature, which depends on the CO2 pressure and the steam pressure with the best range being PH2O ≤ 1.0 bar. Above the phase transition temperature, the sorbent will be regenerated into anhydrous K2CO3. If the steam pressure PH2O is much greater than 1.0 bar, it is possible to use the K2CO3·1.5H2O sorbent for precombustion CO2 capture technology. Compared to anhydrous K2CO3, K2CO3·1.5H2O requires less energy for regeneration.

  6. Selectivity of substrate binding and ionization of 2-methyl-3-hydroxypyridine-5-carboxylic acid oxygenase.

    PubMed

    Luanloet, Thikumporn; Sucharitakul, Jeerus; Chaiyen, Pimchai

    2015-08-01

    2-Methyl-3-hydroxypyridine-5-carboxylic acid (MHPC) oxygenase (EC 1.14.12.4) from Pseudomonas sp. MA-1 is a flavin-dependent monooxygenase that catalyzes a hydroxylation and aromatic ring cleavage reaction. The functional roles of two residues, Tyr223 and Tyr82, located ~ 5 Å away from MHPC, were characterized using site-directed mutagenesis, along with ligand binding, product analysis and transient kinetic experiments. Mutation of Tyr223 resulted in enzyme variants that were impaired in their hydroxylation activity and had Kd values for substrate binding 5-10-fold greater than the wild-type enzyme. Because this residue is adjacent to the water molecule that is located next to the 3-hydroxy group of MHPC, the results indicate that the interaction between Tyr223, H2 O and the 3-hydroxyl group of MHPC are important for substrate binding and hydroxylation. By contrast, the Kd for substrate binding of Tyr82His and Tyr82Phe variants were similar to that of the wild-type enzyme. However, only ~ 40-50% of the substrate was hydroxylated in the reactions of both variants, whereas most of the substrate was hydroxylated in the wild-type enzyme reaction. In free solution, MHPC or 5-hydroxynicotinic acid exists in a mixture of monoanionic and tripolar ionic forms, whereas only the tripolar ionic form binds to the wild-type enzyme. The binding of tripolar ionic MHPC would allow efficient hydroxylation through an electrophilic aromatic substitution mechanism. For the Tyr82His and Tyr82Phe variants, both forms of substrates can bind to the enzymes, indicating that the mutation at Tyr82 abolished the selectivity of the enzyme towards the tripolar ionic form. Transient kinetic studies indicated that the hydroxylation rate constants of both Tyr82 variants are approximately two- to 2.5-fold higher than that of the wild-type enzyme. Altogether, our findings suggest that Tyr82 is important for the binding selectivity of MHPC oxygenase towards the tripolar ionic species, whereas the

  7. 40 CFR 721.10185 - 1,2-Propanediol, 3-(diethylamino)-, polymers with 5-isocyanato-1- (isocyanatomethyl)-1,3,3...

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ...)-, polymers with 5-isocyanato-1- (isocyanatomethyl)-1,3,3-trimethylcyclohexane, propylene glycol and reduced Me esters of reduced polymd. oxidized tetrafluoroethylene, 2-ethyl-1-hexanol-blocked, acetates (salts... Me esters of reduced polymd. oxidized tetrafluoroethylene, 2-ethyl-1-hexanol-blocked, acetates...

  8. A Mononuclear Fe(III) Single Molecule Magnet with a 3/25/2 Spin Crossover

    PubMed Central

    Tran, Ba L.; Adhikari, Debashis; Pink, Maren; Heinemann, Frank W.; Sutter, Jörg; Szilagyi, Robert K.

    2012-01-01

    The air stable complex [(PNP)FeCl2] (1) (PNP = N[2-P(CHMe2)2-4-methylphenyl]2−), prepared from one-electron oxidation of [(PNP)FeCl] with ClCPh3, displays an unusual S = 3/2 to S = 5/2 transition above 80 K as inferred by the dc SQUID magnetic susceptibility measurement. The ac SQUID magnetization data, at zero field and between frequencies 10 and 1042 Hz, clearly reveals complex 1 to undergo a frequency dependent of the out-of-phase signal and thus be a single molecular magnet with a thermally activated barrier of Ueff = 32-36 cm−1 (47 - 52 K). Variable temperature Mössbauer data also corroborate a significant temperature dependence in δ and ΔEQ values for 1, which is in agreement with the system undergoing a change in spin state. Likewise, variable temperature X-band EPR spectra of 1 reveals the S = 3/2 to be likely the ground state with the S = 5/2 being close in energy. Multi-edge XAS absorption spectra suggest the electronic structure of 1 to be highly covalent with an effective iron oxidation state that is more reduced than the typical ferric complexes due to the significant interaction of the phosphine groups in PNP and Cl ligands with iron. A variable temperature single crystal X-ray diffraction study of 1 collected between 30-300 K also reveals elongation of the Fe–P bond lengths and increment in the Cl–Fe–Cl angle as the S = 5/2 state is populated. Theoretical studies show overall similar orbital pictures except for the d(z2) orbital which is the most sensitivity to change in the geometry and bonding where the quartet (4B) and the sextet (6A) states are close in energy. PMID:22817325

  9. Satellite Quenching and Galactic Conformity at 0.3 < z < 2.5

    NASA Astrophysics Data System (ADS)

    Kawinwanichakij, Lalitwadee; Quadri, Ryan F.; Papovich, Casey; Kacprzak, Glenn G.; Labbé, Ivo; Spitler, Lee R.; Straatman, Caroline M. S.; Tran, Kim-Vy H.; Allen, Rebecca; Behroozi, Peter; Cowley, Michael; Dekel, Avishai; Glazebrook, Karl; Hartley, W. G.; Kelson, Daniel D.; Koo, David C.; Lee, Seong-Kook; Lu, Yu; Nanayakkara, Themiya; Persson, S. Eric; Primack, Joel; Tilvi, Vithal; Tomczak, Adam R.; van Dokkum, Pieter

    2016-01-01

    We measure the evolution of the quiescent fraction and quenching efficiency of satellites around star-forming and quiescent central galaxies with stellar mass {log}({M}{cen}/{M}ȯ )\\gt 10.5 at 0.3\\lt z\\lt 2.5. We combine imaging from three deep near-infrared-selected surveys (ZFOURGE/CANDELS, Ultra Deep Survey, and UltraVISTA), which allows us to select a stellar-mass complete sample of satellites with {log}({M}{sat}/{M}ȯ )\\gt 9.3. Satellites for both star-forming and quiescent central galaxies (“centrals”) have higher quiescent fractions compared to field galaxies matched in stellar mass at all redshifts. We also observe “galactic conformity”: satellites around quiescent centrals are more likely to be quenched compared to the satellites around star-forming centrals. In our sample, this conformity signal is significant at ≳ 3σ for 0.6\\lt z\\lt 1.6, whereas it is only weakly significant at 0.3\\lt z\\lt 0.6 and 1.6\\lt z\\lt 2.5. Therefore, conformity (and thus satellite quenching) has been present for a significant fraction of the age of the universe. The satellite quenching efficiency increases with increasing stellar mass of the central, but does not appear to depend on the stellar mass of the satellite to the mass limit of our sample. When we compare the satellite quenching efficiency of star-forming centrals with stellar masses 0.2 dex higher than quiescent centrals (which should account for any difference in halo mass), the conformity signal decreases, but remains statistically significant at 0.6\\lt z\\lt 0.9. This is evidence that satellite quenching is connected to the star formation properties of the central galaxy as well as to the mass of the halo. We discuss physical effects that may contribute to galactic conformity, and emphasize that they must allow for continued star formation in the central galaxy even as the satellites are quenched. This paper includes data gathered with the 6.5 meter Magellan Telescopes located at Las Campanas

  10. Versatile coordination modes of bis[5-(2-pyridine-2-yl)-1,2,4-triazole-3-yl]alkanes in Cu(II) complexes.

    PubMed

    Gusev, Alexey N; Nemec, Ivan; Herchel, Radovan; Bayjyyev, Eziz; Nyshchimenko, Galyna A; Alexandrov, Grigory G; Eremenko, Igor L; Trávníček, Zdeněk; Hasegawa, Miki; Linert, Wolfgang

    2014-05-21

    Nine new mononuclear and polynuclear Cu(II) complexes [Cu(H2L(2))Cl]Cl·3H2O (1), [Cu(H2L(3))Cl]Cl·H2O (2), [Cu(H2L(4))Cl]Cl·2.5H2O (3), [Cu3(μ(3)-L(1))2(H2O)3](ClO4)2·H2O (4), [Cu4(μ-HL(1))4](ClO4)8·CH3OH·5H2O (5), [Cu2(HL(3))2](ClO4)2·2H2O (6a), [Cu2(μ-HL(3))2](ClO4)2·H2O (6b), [Cu2(μ-HL(3))(L(3))Cu(teta)](ClO4)3·2H2O (7) and [Cu2(H2L(3))2(ox)](ClO4)2·2H22MeOH (8) containing [5-(2-pyridine-2-yl)-1,2,4-triazole-3-yl]alkanes (H2L(n), n = 1-4) in combination with other ligands, such as chlorido, aqua, triethylenetetramine (teta) and/or oxalato (ox(2-)), were synthesized and characterized by various techniques such as elemental analysis, FTIR, NMR and UV-Vis spectroscopy. X-ray structures of H2L(3) and H2L(4) as well as complexes 1-8 were determined. The X-ray structures revealed that relatively small composition and structural changes in the H2L(n) ligands have a substantial impact on the coordination geometries of the complexes themselves as well as on their resulting magnetic properties. It has been found that the geometries of the complexes vary from square-pyramidal to trigonal-bipyramidal (with τ ranging from 0.00 to 0.96) and, moreover, that the trigonal bipyramidal geometry becomes more preferable with the increase in the length of the polymethylene chain within the corresponding H2L(n) ligand. The magnetic properties of the polynuclear compounds 4, 5, 6, 7 and 8 were analysed using the spin Hamiltonian formalism, which revealed the presence of antiferromagnetic exchange in the polynuclear systems mediated by the title ligands. The significant effect of the geometric parameters on the Cu···Cu exchange interactions in the polynuclear complexes is discussed.

  11. Versatile coordination modes of bis[5-(2-pyridine-2-yl)-1,2,4-triazole-3-yl]alkanes in Cu(II) complexes.

    PubMed

    Gusev, Alexey N; Nemec, Ivan; Herchel, Radovan; Bayjyyev, Eziz; Nyshchimenko, Galyna A; Alexandrov, Grigory G; Eremenko, Igor L; Trávníček, Zdeněk; Hasegawa, Miki; Linert, Wolfgang

    2014-05-21

    Nine new mononuclear and polynuclear Cu(II) complexes [Cu(H2L(2))Cl]Cl·3H2O (1), [Cu(H2L(3))Cl]Cl·H2O (2), [Cu(H2L(4))Cl]Cl·2.5H2O (3), [Cu3(μ(3)-L(1))2(H2O)3](ClO4)2·H2O (4), [Cu4(μ-HL(1))4](ClO4)8·CH3OH·5H2O (5), [Cu2(HL(3))2](ClO4)2·2H2O (6a), [Cu2(μ-HL(3))2](ClO4)2·H2O (6b), [Cu2(μ-HL(3))(L(3))Cu(teta)](ClO4)3·2H2O (7) and [Cu2(H2L(3))2(ox)](ClO4)2·2H22MeOH (8) containing [5-(2-pyridine-2-yl)-1,2,4-triazole-3-yl]alkanes (H2L(n), n = 1-4) in combination with other ligands, such as chlorido, aqua, triethylenetetramine (teta) and/or oxalato (ox(2-)), were synthesized and characterized by various techniques such as elemental analysis, FTIR, NMR and UV-Vis spectroscopy. X-ray structures of H2L(3) and H2L(4) as well as complexes 1-8 were determined. The X-ray structures revealed that relatively small composition and structural changes in the H2L(n) ligands have a substantial impact on the coordination geometries of the complexes themselves as well as on their resulting magnetic properties. It has been found that the geometries of the complexes vary from square-pyramidal to trigonal-bipyramidal (with τ ranging from 0.00 to 0.96) and, moreover, that the trigonal bipyramidal geometry becomes more preferable with the increase in the length of the polymethylene chain within the corresponding H2L(n) ligand. The magnetic properties of the polynuclear compounds 4, 5, 6, 7 and 8 were analysed using the spin Hamiltonian formalism, which revealed the presence of antiferromagnetic exchange in the polynuclear systems mediated by the title ligands. The significant effect of the geometric parameters on the Cu···Cu exchange interactions in the polynuclear complexes is discussed. PMID:24671486

  12. Luminescence from the 5D1,2,3 excited states of Eu3+ in Y4Al2O9 crystal

    NASA Astrophysics Data System (ADS)

    Kaczkan, Marcin

    2016-09-01

    The site-selective emission originating from 5D1,2,3 energy levels of Eu3+ in Y4Al2O9 (YAM) monoclinic bulk crystal is investigated. Energy and Stark splitting of excited states of europium in YAM are determined based on the low temperature absorption and emission spectra. Luminescence decays of three different sites of Eu3+ ions are measured as a function of temperature and europium concentration. The cross-relaxation among the Eu3+ ions are observed and discussed. Non-resonant mechanisms responsible for the temperature quenching of 5D1 emission are proposed.

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

    PubMed

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

    2009-09-21

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

  14. Evaluation of CK2 inhibitor (E)-3-(2,3,4,5-tetrabromophenyl)acrylic acid (TBCA) in regulation of platelet function.

    PubMed

    Ryu, Si-Yun; Kim, Soochong

    2013-11-15

    Casein Kinase II (CK2) is a serine/threonine kinase which is expressed in platelets. Phosphatase and tensin homolog deleted on chromosome 10 (PTEN) is a substrate of CK2 and antagonizes PI 3-kinase-mediated pathways by dephosphorylating phosphatidylinositol 3,4,5-triphosphate (PIP3). Since the role of CK2 and its signaling mechanism in platelet activation is not understood, we have examined whether CK2 plays an important role in agonist-induced platelet functional responses through the regulation of PI 3-kinase pathways by using a new class of highly selective CK2 inhibitor TBCA [(E)-3-(2,3,4,5-tetrabromophenyl)acrylic acid]. TBCA dose-dependently inhibited platelet aggregation and secretion induced by various agonists including 2-MeSADP, AYPGKF, SFLLRN, and CRP. Extent of platelet response inhibited by TBCA was similar to the extent of inhibition induced by PI 3-kinase inhibitors. CK2 regulated phosphorylation of PTEN as the inhibition of CK2 resulted in the inhibition of AYPGKF-induced PTEN phosphorylation. Agonist-induced thromboxane A2 (TxA2) generation and ERK phosphorylation were significantly inhibited by TBCA. TBCA also inhibited phosphorylation of PDK1, Akt, and GSK3β induced by AYPGKF. However, CK2 inhibition had no effect on AYPGKF-induced phosphorylation of PKC substrate plekstrin, demonstrating the selective action of TBCA through Gi-mediated PI 3-kinase pathways. Finally, platelet spreading on immobilized fibrinogen surface and clot retraction mediated by integrin αIIbβ3 signaling were significantly inhibited in the presence of TBCA. We conclude that CK2 plays a key role in platelet aggregation, secretion, TxA2 generation, and Akt and ERK phosphorylation, through the regulation of PI 3-kinase pathways. Moreover, CK2 is involved in αIIbβ3-mediated outside-in signaling in platelets. PMID:24140231

  15. Preparation, properties, and reactivities of unprecedented oxo-sulfido Nb(IV) aqua ions and crystal structure of (Me2NH2)6[Nb5(mu3-S)2(mu3-O)2(mu2-O)2(NCS)14].3.5H2O.

    PubMed

    Ooi, Bee-Lean; Søtofte, Inger; Sokolov, Maxim N; Kozlova, Svetlana G; Rasmussen, Søren B; Nielsen, Loa C; Henriksen, Jonas

    2006-06-26

    By treatment of Zn-reduced ethanolic solutions of NbCl5 with HCl in the presence of sulfide followed by cation-exchange chromatography, two oxo-sulfido niobium aqua ions, the red [Nb4(mu4-S)(mu2-O)5(H2O)10]4+ and the yellow-brown [Nb5(mu3-S)2(mu3-O)2(mu2-O)2(H2O)14]8+, were isolated. Both readily form their respective thiocyanate complexes, for which the structure for the former has been previously reported. Brown crystals of (Me2NH2)6[Nb5S2O4(NCS)14].3.5H2O (1) were isolated in the case of the latter, and the structure was determined by X-ray crystallography (space group: a = 15.4018(5) A, b = 21.1932(8) A, c = 22.0487(8) A, alpha=gamma = 90 degrees , beta = 103.4590(10) degrees , and R(1) = 0.0659). An unprecedented pentanuclear Nb5S2O48+ core is revealed in which short Nb-Nb distances (2.7995(8)-2.9111(8) A) are consistent with metal-metal bonding. A stopped-flow kinetic study of the 1:1 equilibration of NCS- with [Nb4(mu4-S)(mu2-O)5(H2O)10]4+ has been carried out. Equilibration rate constants are independent of [H(+)] in the range investigated (0.5-2.0 M) and at 25 degrees C; kf= 9.5 M(-1) s(-1), kaq = 2.6 x 10(-2) s(-1), and K = 365 M1). Conditions with first NCS- and then [Nb4(mu4-S)(mu2-O)5(H2O)10]4+ in excess revealed a statistical factor of 4, suggesting the presence of four kinetically equivalent Nb atoms. Attempts to study the 1:1 substitution of NCS- with [Nb5(mu3-S)2(mu3-O)2(mu2-O)2(H2O)14]8+ showed signs of saturation kinetics. Quantum chemical calculations using the density functional theory (DFT) approach were performed on both the Nb4O5S4+ and Nb5O4S28+ naked clusters. The highest occupied and lowest unoccupied molecular orbitals have dominant Nb(4d) character. The HOMO for Nb4O5S4+ is a nondegenerate fully filled MO, whereas for Nb5O4S28+, it is a nondegenerate partially filled MO with one unpaired electron. EPR spectroscopy on [Nb5(mu3-S)2(mu3-O)2(mu2-O)2(H2O)14]8+ shows that the molecule has total anisotropy (C2v), with all three tensors, gx= 2

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

    EPA Science Inventory

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

  17. Specific heat anomaly in ferroelectric: Bis(imidazolium) pentachloroantimonate(III) (C3 N2 H5)2[SbCl5

    NASA Astrophysics Data System (ADS)

    Przesławski, J.; Piecha-Bisiorek, A.; Jakubas, R.

    2016-04-01

    Single crystals of ferroelectric bis(imidazolium) pentachloroantimonate(III) (C3N2H5)2 [SbCl5 ] have been grown and the heat capacity was measured by the use of AC calorimetric method. The temperature dependence of excess heat capacity and excess entropy in the ferroelectric phase can be described in the frame of the classical Landau-Devonshire theory of phase transitions. The results of experimental studies were analyzed and the α, γ and δ values of the Landau potential coefficients were calculated. The temperature dependence of the order parameter was also evaluated from the heat capacity data.

  18. The molecular and electronic structure of poly-[2,7-(benzo[2,1;3,4-b";]dithiophene)-alt-2,2";-(3,3";-didodecyl-5,5";-bithiophenyl)] (PBTT): A periodic DFT approach

    NASA Astrophysics Data System (ADS)

    Ramírez-Solís, A.; Bernal-Jaquez, R.; Zicovich-Wilson, C. M.

    2014-06-01

    We report the results of periodic DFT calculations on quasi-2D chains of PBTT. Geometry optimizations used GGA and hybrid functionals. Several polymer space groups were explored, P 2122 yielding the lowest unit cell energy. The band gap varies from 1.15 to 2.39 eV vs. exp 2.0 eV. The B3LYP and B3PW functionals yield the best agreement, GGA ones predicting too small band gaps. When empirical dispersion effects are added, a reorganization of the lateral dodecyl chains occurs and the conjugation of main polymer backbone is lost; however, these changes seem unphysical. Further experiments and calculations of the real 3D material are needed.

  19. Synthesis, spectral characterization, single crystal and conformational study of 1,5-dimethyl-2,4-diphenyl-3-azabicyclo[3.3.1]nonan-9-one derivatives

    NASA Astrophysics Data System (ADS)

    Venkateswaramoorthi, R.; John Francis Xavier, J.; Krishnasamy, K.; Saleem, H.

    2012-03-01

    1,5-Dimethyl-2,4-diphenyl-3-azabicyclo[3.3.1]nonan-9-one 1 and their derivatives 2-8 were obtained by condensation of 2,6-dimethyl cyclohexanone, Ammonium acetate and substituted aromatic aldehydes and characterized by FT-IR, FT-Raman, 1H NMR, 13C NMR, GC-MS, HOMOCOSY, HSQC, NOESY, single crystal X-ray diffraction analysis and theoretical DFT calculation. Compound 1 crystallized in the Triclinic system, space group P-1 with a = 6.8950(5) Ǻ, b = 11.5889(9) Ǻ, c = 11.9172(9) Ǻ, α = 76.277(4)°, β = 78.000(3)°, γ = 72.920(4)°, V = 874.41(12) Ǻ3 and Z = 2. 1,5-Dimethyl-2,4-diphenyl-3-azabicyclo[3.3.1]nonan-9-one 1 and their derivatives 2-8 were exist in boat-chair conformation with equatorial orientation of all the substituents at piperidine ring (two phenyl rings at C-2 and C-4 position, two methyl substituents at C-1 and C-5 position) of compound 1. In the crystal structure of compound 1, the molecules are connected by Nsbnd H⋯Odbnd C intermolecular hydrogen bonds. The existence of boat-chair conformation was confirmed by single crystal X-ray diffraction analysis and theoretical DFT calculation.

  20. Ethyl (Z)-2-(2-fluoro­benzyl­idene)-7-methyl-3-oxo-5-phenyl-3,5-dihydro-2H-thia­zolo[3,2-a]pyrimidine-6-carboxyl­ate

    PubMed Central

    Zhao, Cheng-Guang; Hu, Jie; Zhang, Ya-Li; Zhang, Jing; Yang, Shu-Lin

    2011-01-01

    The title compound, C23H19FN2O3S, a fused-pyrimidine derivative, displays dihedral angles between the thia­zole ring and the benzene ring and substituted benzene ring of 7.10 (14) and 3.48 (12)°, respectively. The dihydro­pyrimidine ring adopts a flattened boat conformation. The olefinic double bond is in a Z configuration. PMID:22220026

  1. Application Of Metric Space Technique (mst) In 2-d And 3-d To Sdss Dr5

    NASA Astrophysics Data System (ADS)

    Wu, Yongfeng; Batuski, D. J.; Khalil, A.

    2009-01-01

    The Metric Space Technique (MST) is a 2-D analysis method using multiple measures for quantitative analysis of any type of structure in an `image'. All potential values of the measures for such distributions are thus coordinates in a multi-parameter space, and the analysis is based on considering a sample's measures (called `output functions'), and their distance from the origin, which corresponds to the measures of the observed SDSS sample, in this multi-parameter space. Applications of this method to thin (approximately 2-D) slices of SDSS DR5 have yielded a detailed comparison of numerical models (Berlind et al. 2006, Croton et al. 2005) against the SDSS galaxy 2-D distribution structure in multi-parameter space. We present those results, including discussion of the effects of transforming from physical space to redshift space on the statistics at different scales. We also extended this 2-D method into 3-D, and we present comparisons of the SDSS galaxy 3-D distribution versus the same numerical simulations.

  2. The pyrrolidine alkaloid, 2,5-dihydroxymethyl-3,4-dihydroxypyrrolidine, inhibits glycoprotein processing.

    PubMed

    Elbein, A D; Mitchell, M; Sanford, B A; Fellows, L E; Evans, S V

    1984-10-25

    2,5-Dihydroxymethyl-3,4-dihydroxypyrrolidine (DMDP) is a pyrrolidine alkaloid that was isolated from the plant, Lonchocarpus sericeus. In the present study, DMDP was tested as an inhibitor of glycoprotein processing. MDCK cells were infected with influenza virus and the virus was raised in the presence of various amounts of DMDP. The glycoproteins were labeled by the addition of [2-3H]mannose or [1-3H]galactose to the medium. The virus was isolated by differential centrifugation and treated with Pronase to obtain glycopeptides. These glycopeptides were isolated by chromatography on Bio-Gel P-4, then digested with endoglucosaminidase H (Endo H) and rechromatographed on the Bio-Gel P-4 column. In the control virus, more than 70% of the glycopeptides were resistant to Endo H and were previously characterized as complex types of oligosaccharides. The remaining 20-25% are sensitive to Endo H and are of the high-mannose type. However, in the presence of DMDP (250 micrograms/ml), more than 80% of the glycopeptides are susceptible to digestion by Endo H. The oligosaccharide released by this treatment sized like a hexose11-12GlcNAc on a calibrated column of Bio-Gel P-4, and was only slightly susceptible to alpha-mannosidase treatment. This oligosaccharide was also labeled in the glucose moieties by growing the virus in [1-3H]galactose in the presence of DMDP. Following isolation, the oligosaccharide was subjected to complete methylation. Acid hydrolysis of the methylated oligosaccharide gave three methylated glucose derivatives, corresponding to 2,3,4,6-tetramethylglucose, 3,4,6-trimethylglucose, and 2,4,6-trimethylglucose in almost equal amounts. These data indicate that the oligosaccharide is a Glc3Man8-9-GlcNAc and that DMDP inhibits glucosidase I. Similar results were obtained with the cellular glycoproteins. DMDP did not inhibit the incorporation of [3H]leucine into protein in MDCK cells, nor did it inhibit virus production as measured by plaque counts or

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

    SciTech Connect

    London, J.E.

    1993-03-01

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

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

    SciTech Connect

    London, J.E.

    1993-03-01

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

  5. In Vitro Metabolism of the Brominated Flame Retardants 2-Ethylhexyl-2,3,4,5-Tetrabromobenzoate (TBB) and Bis(2-Ethylhexyl) 2,3,4,5-Tetrabromophthalate (TBPH) in Human and Rat Tissues

    PubMed Central

    Roberts, Simon C.; Macaulay, Laura J.; Stapleton, Heather M.

    2012-01-01

    Due to the phaseout of polybrominated diphenyl ether (PBDE) flame retardants, new chemicals, such as 2-ethylhexyl-2,3,4,5-tetrabromobenzoate (TBB) and bis(2-ethylhexyl) 2,3,4,5-tetrabromophthalate (TBPH), have been used as replacements in some commercial flame retardant mixtures. Both chemicals have been detected in indoor dust at concentrations approaching the concentrations of PBDEs; however, little is known about their fate, metabolism, or toxicity. The goal of this study was to investigate the potential metabolism of these two brominated flame retardants in human and rat tissues by conducting in vitro experiments with liver and intestinal subcellular fractions. In all the experiments, TBB was consistently metabolized to 2,3,4,5-tetrabromobenzoic acid (TBBA) via cleavage of the 2-ethylhexyl chain without requiring any added cofactors. TBBA was also formed in purified porcine carboxylesterase, but at a much faster rate of 6.29 ± 0.58 nmol min-1 mg protein-1. The estimated Km and Vmax values for TBB metabolism in human microsomes were 11.1 ± 3.9 μM and 0.644 ± 0.144 nmol min-1 mg protein-1, respectively. A similar Km of 9.3 ± 2.2 μM was calculated for porcine carboxylesterase, indicating similar enzyme specificity. While the rapid formation of TBBA may reduce the bioaccumulation potential of TBB in mammals and may be useful as a biomarker of TBB exposure, the toxicity of this brominated benzoic acid is unknown and may be a concern based on its structural similarity to other toxic pollutants. In contrast to TBB, no metabolites of TBPH were detected in human or rat subcellular fractions. However, a metabolic product of TBPH, mono(2-ethylhexyl) tetrabromophthalate (TBMEHP), was formed in purified porcine carboxylesterase at an approximate rate of 1.08 pmol min-1 mg protein-1. No Phase II metabolites of TBBA or TBMEHP were observed. More research is needed to understand the in vivo toxicokinetics and health effects of these compounds given their current

  6. Fragrance material review on 1-(1,2,3,4,5,6,7,8-octahydro-2,3,8,8-tetramethyl-2-naphthalenyl)ethanone (OTNE).

    PubMed

    Scognamiglio, J; Letizia, C S; Politano, V T; Api, A M

    2013-12-01

    A toxicologic and dermatologic review of 1-(1,2,3,4,5,6,7,8-octahydro-2,3,8,8-tetramethyl-2-naphthalenyl)ethanone (OTNE) when used as a fragrance ingredient is presented. OTNE is a member of the fragrance structural group Alkyl Cyclic Ketones. These fragrances can be described as being composed of an alkyl, R1, and various substituted and bicyclic saturated or unsaturated cyclic hydrocarbons, R2, in which one of the rings may include up to 12 carbons. Alternatively, R2 may be a carbon bridge of C2-C4 carbon chain length between the ketone and cyclic hydrocarbon. This review contains a detailed summary of all available toxicology and dermatology papers that are related to this individual fragrance ingredient and is not intended as a stand-alone document. Available data for OTNE were evaluated then summarized and includes physical properties, acute toxicity, skin irritation, mucous membrane (eye) irritation, skin sensitization, elicitation, phototoxicity, photoallergy, toxicokinetics, repeated dose, reproductive toxicity, and genotoxicity data. A safety assessment of the entire Alkyl Cyclic Ketones will be published simultaneously with this document; please refer to Belsito et al. (2013) for an overall assessment of the safe use of this material and all Alkyl Cyclic Ketones in fragrances.

  7. Surface Collective Modes in the Topological Insulators Bi2 Se3 and Bi0.5 Sb1.5 Te3 -xSex

    NASA Astrophysics Data System (ADS)

    Kogar, A.; Vig, S.; Thaler, A.; Wong, M. H.; Xiao, Y.; Reig-i-Plessis, D.; Cho, G. Y.; Valla, T.; Pan, Z.; Schneeloch, J.; Zhong, R.; Gu, G. D.; Hughes, T. L.; MacDougall, G. J.; Chiang, T.-C.; Abbamonte, P.

    2015-12-01

    We used low-energy, momentum-resolved inelastic electron scattering to study surface collective modes of the three-dimensional topological insulators Bi2 Se3 and Bi0.5 Sb1.5 Te3 -xSex . Our goal was to identify the "spin plasmon" predicted by Raghu and co-workers [Phys. Rev. Lett. 104, 116401 (2010)]. Instead, we found that the primary collective mode is a surface plasmon arising from the bulk, free carriers in these materials. This excitation dominates the spectral weight in the bosonic function of the surface χ"(q ,ω ) at THz energy scales, and is the most likely origin of a quasiparticle dispersion kink observed in previous photoemission experiments. Our study suggests that the spin plasmon may mix with this other surface mode, calling for a more nuanced understanding of optical experiments in which the spin plasmon is reported to play a role.

  8. Keggin polyoxoanion supported organic-inorganic trinuclear lutetium cluster, {Na(H2O)3[Lu(pydc)(H2O)3]3}[SiW12O40]·26.5H2O.

    PubMed

    Li, Suzhi; Zhang, Dongdi; Guo, Yuan Yuan; Ma, Pengtao; Qiu, Xiaoyang; Wang, Jingping; Niu, Jingyang

    2012-09-01

    A novel strawberry-like organic-inorganic hybrid, {Na(H(2)O)(3)[Lu(pydc)(H(2)O)(3)](3)}[SiW(12)O(40)]·26.5H(2)O (H(2)pydc = pyridine-2,6-dicarboxylate) containing an intriguing trinuclear lutetium cluster {Na(H(2)O)(3)[Lu(pydc)(H(2)O)(3)](3)}(4+) has been synthesized and its luminescent properties, IR, UV, TG, PXRD analyses and single crystal X-ray diffraction were investigated.

  9. The rotational spectrum of the NiI radical in the X 2Delta(5/2) and A 2Pi(3/2) states.

    PubMed

    Miyazawa, Toru; Okabayashi, Emi Y; Koto, Fumi; Tanimoto, Mitsutoshi; Okabayashi, Toshiaki

    2006-06-14

    The millimeter- and submillimeter-wave spectra of the NiI radical in the X (2)Delta(5/2) and A (2)Pi(3/2) states were observed by a source-modulated microwave spectrometer. The NiI radical was generated by a dc glow discharge in the mixture of CH(3)I vapor and Ar gas through the sputtering reaction with a Ni cathode. Observed transition frequencies for each electronic state were independently analyzed using a polynomial energy expression based on Hund's case (c) approximation. The deperturbed rotational constants were also estimated by the perturbation analysis including interaction terms between the ground state and the lowest excited state.

  10. 8-Chloro­methyl-5-(2,5-dioxooxolan-3-yl)-3,3a,4,5-tetra­hydro-1H-naphtho­[1,2-c]furan-1,3-dione

    PubMed Central

    Guo, Y. Z.; Song, Y. Z.; Liu, J. G.; Yang, S. Y.

    2013-01-01

    The title compound, C17H13ClO6, is an asymmetric alicyclic dianhydride containing a chloro­methyl-substituted tetra­hydro­naphthalene moiety. The cyclo­hexene ring in the tetra­hydro­naphthalene moiety exhibits an envelope conformation with the tertiary C atom as the flap The dihedral angle between the two anhydride rings is 79.96 (6)°, while those between the benzene ring and the non-fused and fused anhydride rings are 71.03 (5) and 42.57 (7)°, respectively. In the crystal, mol­ecules are connected by weak C—H⋯O inter­actions, forming a three-dimensional supramolecular structure. PMID:24046610

  11. Electrical conduction mechanism in La3Ta0.5Ga5.3Al0.2O14 single crystals

    PubMed Central

    Yaokawa, Ritsuko; Aota, Katsumi; Uda, Satoshi

    2013-01-01

    The electrical conduction mechanism in La3Ta0.5Ga5.3Al0.2O14 (LTGA) single crystals was studied by nonstoichiometric defect formation during crystal growth. Since stoichiometric LTGA is not congruent, the single crystal grown from the stoichiometric melt was Ta-poor and Al-rich, where Al atoms were substituted not only in Ga sites but also in Ta sites. The population of the substitutional Al in Ta sites increased with increasing oxygen partial pressure during growth (growth-pO2) in the range from 0.01 to 1 atm. Below 600 °C, substitutional Al atoms in Ta sites were ionized to yield holes, and thus the electrical conductivity of the LTGA crystal depended on temperature and the growth-pO2. The dependence of the electrical conductivity on the growth-pO2 decreased as temperature increased. The temperature rise increases ionic conductivity, for which the dominant carriers are oxygen defects formed by the anion Frenkel reaction. PMID:24396153

  12. 3,4-Dimethyl-2,5-hexanedione impairs the axonal transport of neurofilament proteins.

    PubMed

    Griffin, J W; Anthony, D C; Fahnestock, K E; Hoffman, P N; Graham, D G

    1984-06-01

    Accumulations of neurofilaments are observed in a variety of neurological disorders, and their pathogenesis is a fundamental problem of neuropathology. 2,5-Hexanedione (HD) neurotoxicity provides an extensively studied model of axonal neurofibrillary changes in which the pathogenetic mechanisms have been conjectural. Chronic exposure to HD results in neurofilament-filled swellings in the distal regions of large axons of exposed humans and experimental animals. In this report we describe the changes produced by a potent analogue of HD, 3,4-dimethyl-2,5-hexanedione ( DMHD ), in slow axonal transport in the rat sciatic motor axons. Young rats received 0.6 mmol/kg of DMHD for 5 days before [35S]methionine was injected into the lumbar ventral horns. Slow axonal transport of the neurofilament proteins, tubulin, and selected slow component b (SCb) proteins in DMHD -treated animals was compared to the profiles found in age-matched control animals. DMHD administration reduced the rate of transport of the neurofilament proteins 75 to 90%, while tubulin and the SCb proteins were only modestly retarded. No alterations in electrophoretic mobilities of slowly transported proteins were found, nor were any proteins accelerated in transport. These findings were systematically compared to the changes produced by administration of beta,beta'- immino - dipropionitrile (IDPN) (2.0 gm/kg, i.p.), an agent known to impair neurofilament transport. Although slightly less severe, the changes produced by DMHD were nearly identical to those of IDPN. In correlative morphological studies, the neurofilamentous changes were also comparable. The results indicate that DMHD and IDPN share the capacity to interfere selectively with neurofilament transport and thereby share pathogenetic mechanisms. DMHD provides a new agent for exploration of the organization and transport of the neuronal cytoskeleton.

  13. 2,2-Dimethyl-5-[(5-methyl-furan-2-yl)methyl-idene]-1,3-dioxane-4,6-dione.

    PubMed

    Zeng, Wu-Lan

    2011-01-01

    The asymmetric unit of the title compound, C(12)H(12)O(5), contains two independent mol-ecules. In each, the 1,3-dioxane ring adopts an envelope conformation with the dimethyl-substituted C atom forming the flap. The crystal structure is stabilized by weak inter-molecular C-H⋯O hydrogen bonds. PMID:21523135

  14. Orbital-Optimized MP3 and MP2.5 with Density-Fitting and Cholesky Decomposition Approximations.

    PubMed

    Bozkaya, Uğur

    2016-03-01

    Efficient implementations of the orbital-optimized MP3 and MP2.5 methods with the density-fitting (DF-OMP3 and DF-OMP2.5) and Cholesky decomposition (CD-OMP3 and CD-OMP2.5) approaches are presented. The DF/CD-OMP3 and DF/CD-OMP2.5 methods are applied to a set of alkanes to compare the computational cost with the conventional orbital-optimized MP3 (OMP3) [Bozkaya J. Chem. Phys. 2011, 135, 224103] and the orbital-optimized MP2.5 (OMP2.5) [Bozkaya and Sherrill J. Chem. Phys. 2014, 141, 204105]. Our results demonstrate that the DF-OMP3 and DF-OMP2.5 methods provide considerably lower computational costs than OMP3 and OMP2.5. Further application results show that the orbital-optimized methods are very helpful for the study of open-shell noncovalent interactions, aromatic bond dissociation energies, and hydrogen transfer reactions. We conclude that the DF-OMP3 and DF-OMP2.5 methods are very promising for molecular systems with challenging electronic structures.

  15. Synthesis and cytotoxic activity of new 2,4-diaryl-4H,5H-pyrano[3,2-c]benzopyran-5-ones on MCF-7 cells.

    PubMed

    Jacquot, Y; Refouvelet, B; Bermont, L; Adessi, G L; Leclercq, G; Xicluna, A

    2002-04-01

    A series of eight halogenated 2,4-diaryl-4H,5H-pyrano[3,2-c]benzopyran-5-ones have been synthesized, characterized and their stereochemistry determined. In a second stage of our work, the reported molecules were tested for their antiproliferative activity on MCF-7 breast carcinoma cells. Pharmacological results were compared with those of diethylstilbestrol (DES), an estrogen, as well as ICI 182,780, a pure antiestrogen. Then, these derivatives were evaluated for their capacity to activate the transcription of a reporter gene and for their affinity for human recombinant estrogen receptors alpha (hER alpha). These results were compared with those of coumestrol, a phytoestrogen structurally close to 2,4-diaryl-4H,5H-pyrano[3,2-c]benzopyran-5-ones, and with RU 58668, a pure antiestrogen. Although these derivatives exhibit a significant antiproliferative activity higher than that of ICI 182,780, neither of them displayed a significant estrogenicity or an affinity for hER alpha. Such results may suggest that their antiproliferative activity is not dependent of an antiestrogenic response.

  16. Crystal structure of (1R,4R)-tert-butyl 3-oxo-2-oxa-5-aza-bicyclo-[2.2.2]octane-5-carboxyl-ate.

    PubMed

    Krishnamurthy, Suvratha; Jalli, Venkataprasad; Vagvala, Tarun Chand; Moriguchi, Tetsuji; Tsuge, Akihiko

    2015-07-01

    In the title compound, C11H17NO4, commonly known as N-tert-but-oxy-carbonyl-5-hy-droxy-d-pipecolic acid lactone, the absolute configuration is (1R,4R) due to the enantiomeric purity of the starting material which remains unchanged during the course of the reaction. In the crystal there no inter-molecular hydrogen bonds.

  17. Studies of the gas phase reactions of linalool, 6-methyl-5-hepten-2-ol and 3-methyl-1-penten-3-ol with O3 and OH radicals.

    PubMed

    Bernard, François; Daële, Véronique; Mellouki, Abdelwahid; Sidebottom, Howard

    2012-06-21

    The reactions of three unsaturated alcohols (linalool, 6-methyl-5-hepten-2-ol, and 3-methyl-1-penten-3-ol) with ozone and OH radicals have been studied using simulation chambers at T ∼ 296 K and P ∼ 760 Torr. The rate coefficient values (in cm(3) molecule(-1) s(-1)) determined for the three compounds are linalool, k(O3) = (4.1 ± 1.0) × 10(-16) and k(OH) = (1.7 ± 0.3) × 10(-10); 6-methyl-5-hepten-2-ol, k(O3) = (3.8 ± 1.2) × 10(-16) and k(OH) = (1.0 ± 0.3) × 10(-10); and 3-methyl-1-penten-3-ol, k(O3) = (5.2 ± 0.6) × 10(-18) and k(OH) = (6.2 ± 1.8) × 10(-11). From the kinetic data it is estimated that, for the reaction of O(3) with linalool, attack at the R-CH═C(CH(3))(2) group represents around (93 ± 52)% (k(6-methyl-5-hepten-2-ol)/k(linalool)) of the overall reaction, with reaction at the R-CH═CH(2) group accounting for about (1.3 ± 0.5)% (k(3-methyl-1-penten-3-ol)/k(linalool)). In a similar manner it has been calculated that for the reaction of OH radicals with linalool, attack of the OH radical at the R-CH═C(CH(3))(2) group represents around (59 ± 18)% (k(6-methyl-5-hepten-2-ol)/k(linalool)) of the total reaction, while addition of OH to the R-CH═CH(2) group is estimated to be around (36 ± 6)% (k(3-methyl-1-penten-3-ol)/k(linalool)). Analysis of the products from the reaction of O(3) with linalool confirmed that addition to the R-CH═C(CH(3))(2) group is the predominant reaction pathway. The presence of formaldehyde and hydroxyacetone in the reaction products together with compelling evidence for the generation of OH radicals in the system indicates that the hydroperoxide channel is important in the loss of the biradical [(CH(3))(2)COO]* formed in the reaction of O(3) with linalool. Studies on the reactions of O(3) with the unsaturated alcohols showed that the yields of secondary organic aerosols (SOAs) are higher in the absence of OH scavengers compared to the yields in their presence. However, even under low-NO(X) concentrations, the

  18. Properties and Crystallization Phenomena in Li2Si2O5–Ca5(PO4)3F and Li2Si2O5–Sr5(PO4)3F Glass–Ceramics Via Twofold Internal Crystallization

    PubMed Central

    Rampf, Markus; Dittmer, Marc; Ritzberger, Christian; Schweiger, Marcel; Höland, Wolfram

    2015-01-01

    The combination of specific mechanical, esthetic, and chemical properties is decisive for the application of materials in prosthodontics. Controlled twofold crystallization provides a powerful tool to produce special property combinations for glass–ceramic materials. The present study outlines the potential of precipitating Ca5(PO4)3F as well as Sr5(PO4)3F as minor crystal phases in Li2Si2O5 glass–ceramics. Base glasses with different contents of CaO/SrO, P2O5, and F− were prepared within the glasses of the SiO2–Li2O–K2O–CaO/SrO–Al2O3–P2O5–F system. Preliminary studies of nucleation by means of XRD and scanning electron microscopy (SEM) of the nucleated base glasses revealed X-ray amorphous phase separation phenomena. Qualitative and quantitative crystal phase analyses after crystallization were conducted using XRD in combination with Rietveld refinement. As a main result, a direct proportional relationship between the content of apatite-forming components in the base glasses and the content of apatite in the glass–ceramics was established. The microstructures of the glass–ceramics were investigated using SEM. Microstructural and mechanical properties were found to be dominated by Li2Si2O5 crystals and quite independent of the content of the apatite present in the glass–ceramics. Biaxial strengths of up to 540 MPa were detected. Ca5(PO4)3F and Sr5(PO4)3F influence the translucency of the glass–ceramics and, hence, help to precisely tailor the properties of Li2Si2O5 glass–ceramics. The authors conclude that the twofold crystallization of Li2Si2O5–Ca5(PO4)3F or Li2Si2O5–Sr5(PO4)3F glass–ceramics involves independent solid-state reactions, which can be controlled via the chemical composition of the base glasses. The influence of the minor apatite phase on the optical properties helps to achieve new combinations of features of the glass–ceramics and, hence, displays new potential for dental applications. PMID:26389112

  19. Structure and bonding analysis of dimethylgallyl complexes of iron, ruthenium, and osmium [(η5-C5H5)(CO)2M(GaMe2)] and [(η5-C5H5)(Me3P)2M(GaMe2)].

    PubMed

    Pandey, Krishna K

    2011-08-01

    Density functional theory calculations have been performed for the dimethylgallyl complexes of iron, ruthenium, and osmium [(η(5)-C(5)H(5))(L)(2)M(GaMe(2)] (M = Fe, Ru, Os; L = CO, PMe(3)) at the DFT/BP86/TZ2P/ZORA level of theory. The calculated geometry of the iron complex [(η(5)-C(5)H(5))(CO)(2)Fe(GaMe(2))] is in excellent agreement with structurally characterized complex [(η(5)-C(5)H(5))(CO)(2)Fe(Ga(t)Bu(2))]. The Pauling bond order of the optimized structures shows that the M-Ga bonds in these complexes are nearly M-Ga single bond. Upon going from M = Fe to M = Os, the calculated M-Ga bond distance increases, while on substitution of the CO ligand by PMe(3), the calculated M-Ga bond distances decrease. The π-bonding component of the total orbital contribution is significantly smaller than that of σ-bonding. Thus, in these complexes the GaX(2) ligand behaves predominantly as a σ-donor. The contributions of the electrostatic interaction terms ΔE(elstat) are significantly smaller in all gallyl complexes than the covalent bonding ΔE(orb) term. The absolute values of the ΔE(Pauli), ΔE(int), and ΔE(elstat) contributions to the M-Ga bonds increases in both sets of complexes via the order Fe < Ru < Os. The Ga-C(CO) and Ga-P bond distances are smaller than the sum of van der Waal radii and, thus, suggest the presence of weak intermolecular Ga-C(CO) and Ga-P interactions.

  20. Structure and bonding analysis of dimethylgallyl complexes of iron, ruthenium, and osmium [(η5-C5H5)(CO)2M(GaMe2)] and [(η5-C5H5)(Me3P)2M(GaMe2)].

    PubMed

    Pandey, Krishna K

    2011-08-01

    Density functional theory calculations have been performed for the dimethylgallyl complexes of iron, ruthenium, and osmium [(η(5)-C(5)H(5))(L)(2)M(GaMe(2)] (M = Fe, Ru, Os; L = CO, PMe(3)) at the DFT/BP86/TZ2P/ZORA level of theory. The calculated geometry of the iron complex [(η(5)-C(5)H(5))(CO)(2)Fe(GaMe(2))] is in excellent agreement with structurally characterized complex [(η(5)-C(5)H(5))(CO)(2)Fe(Ga(t)Bu(2))]. The Pauling bond order of the optimized structures shows that the M-Ga bonds in these complexes are nearly M-Ga single bond. Upon going from M = Fe to M = Os, the calculated M-Ga bond distance increases, while on substitution of the CO ligand by PMe(3), the calculated M-Ga bond distances decrease. The π-bonding component of the total orbital contribution is significantly smaller than that of σ-bonding. Thus, in these complexes the GaX(2) ligand behaves predominantly as a σ-donor. The contributions of the electrostatic interaction terms ΔE(elstat) are significantly smaller in all gallyl complexes than the covalent bonding ΔE(orb) term. The absolute values of the ΔE(Pauli), ΔE(int), and ΔE(elstat) contributions to the M-Ga bonds increases in both sets of complexes via the order Fe < Ru < Os. The Ga-C(CO) and Ga-P bond distances are smaller than the sum of van der Waal radii and, thus, suggest the presence of weak intermolecular Ga-C(CO) and Ga-P interactions. PMID:21726095

  1. Antinociceptive Effect of 3-(2,3-Dimethoxyphenyl)-1-(5-methylfuran-2-yl)prop-2-en-1-one in Mice Models of Induced Nociception.

    PubMed

    Ismail, Nur Izzati; Ming-Tatt, Lee; Lajis, Nordin; Akhtar, Muhammad Nadeem; Akira, Ahmad; Perimal, Enoch Kumar; Israf, Daud Ahmad; Sulaiman, Mohd Roslan

    2016-08-22

    The antinociceptive effects produced by intraperitoneal administration of a novel synthetic chalcone, 3-(2,3-dimethoxyphenyl)-1-(5-methylfuran-2-yl)prop-2-en-1-one (DMFP), were investigated in several mouse models of induced nociception. The administration of DMFP (0.1, 0.5, 1.0 and 5.0 mg/kg) produced significant attenuation on the acetic acid-induced abdominal-writhing test. It also produced a significant increase in response latency time in the hot-plate test and a marked reduction in time spent licking the injected paw in both phases of the formalin-induced paw-licking test. In addition, it was also demonstrated that DMFP exhibited significant inhibition of the neurogenic nociceptive response induced by intraplantar injections of capsaicin and glutamate. Moreover, the antinociceptive effect of DMFP in the acetic acid-induced abdominal-writhing test and the hot-plate test was not antagonized by pretreatment with a non-selective opioid receptor antagonist, naloxone. Finally, DMFP did not show any toxic effects and/or mortality in a study of acute toxicity and did not interfere with motor coordination during the Rota-rod test. Our present results show that DMFP exhibits both peripheral and central antinociceptive effects. It was suggested that its peripheral antinociceptive activity is associated with attenuated production and/or release of NO and various pro-inflammatory mediators, while central antinociceptive activity seems to be unrelated to the opioidergic system, but could involve, at least in part, an interaction with the inhibition of capsaicin-sensitive fibers and the glutamatergic system.

  2. Antinociceptive Effect of 3-(2,3-Dimethoxyphenyl)-1-(5-methylfuran-2-yl)prop-2-en-1-one in Mice Models of Induced Nociception.

    PubMed

    Ismail, Nur Izzati; Ming-Tatt, Lee; Lajis, Nordin; Akhtar, Muhammad Nadeem; Akira, Ahmad; Perimal, Enoch Kumar; Israf, Daud Ahmad; Sulaiman, Mohd Roslan

    2016-01-01

    The antinociceptive effects produced by intraperitoneal administration of a novel synthetic chalcone, 3-(2,3-dimethoxyphenyl)-1-(5-methylfuran-2-yl)prop-2-en-1-one (DMFP), were investigated in several mouse models of induced nociception. The administration of DMFP (0.1, 0.5, 1.0 and 5.0 mg/kg) produced significant attenuation on the acetic acid-induced abdominal-writhing test. It also produced a significant increase in response latency time in the hot-plate test and a marked reduction in time spent licking the injected paw in both phases of the formalin-induced paw-licking test. In addition, it was also demonstrated that DMFP exhibited significant inhibition of the neurogenic nociceptive response induced by intraplantar injections of capsaicin and glutamate. Moreover, the antinociceptive effect of DMFP in the acetic acid-induced abdominal-writhing test and the hot-plate test was not antagonized by pretreatment with a non-selective opioid receptor antagonist, naloxone. Finally, DMFP did not show any toxic effects and/or mortality in a study of acute toxicity and did not interfere with motor coordination during the Rota-rod test. Our present results show that DMFP exhibits both peripheral and central antinociceptive effects. It was suggested that its peripheral antinociceptive activity is associated with attenuated production and/or release of NO and various pro-inflammatory mediators, while central antinociceptive activity seems to be unrelated to the opioidergic system, but could involve, at least in part, an interaction with the inhibition of capsaicin-sensitive fibers and the glutamatergic system. PMID:27556438

  3. Measurement and Evaluation of Crystallographic Texture in Ti-3Al-2.5V Tubing

    NASA Astrophysics Data System (ADS)

    Zhang, H.; Sheng, Z. M.; Zhang, W. F.; Wang, Y. H.; Yan, M. Q.

    2015-06-01

    Although the texture of Ti alloys is currently evaluated by the pole figure, it can only provide incomplete and qualitative information. In this investigation, the textures of Ti-3Al-2.5V tubing were studied to seek for an appropriate method for evaluating Ti tubing texture. The texture measurement was performed by thinning the tubing chemically into foils and flattening them, followed by x-ray diffraction analysis. A Bruker D8 Advance texture goniometer with Cu Kα radiation was employed for measuring the {0002}, {10-10}, {10-12}, {11-20} and {10-13} incomplete pole figures using the Schultz reflection technique. Based on the pole data, the crystallite orientation distribution function (ODF) was synthesized using TexEval V2.5 software, Bruker AXS GmbH. The texture strengths of the three specimens were compared using pole figures and ODF. It is found that it gives rise to a large error in the texture strength using the pole figure to evaluate texture. The orientation densities of the maxima in ODF and the tilt angle of their basal poles from the normal toward the tangential direction can describe the tubing texture accurately, which can evaluate the tubing mechanical properties. Subsequently, ODF can be used to predict the mechanical properties of batches of tubing.

  4. 2D- and 3D SIMS investigations on hot-pressed steel powder HS 6-5-3-8.

    PubMed

    Rosner, M; Pöckl, G; Danninger, H; Hutter, H

    2002-10-01

    Processing of steel with powder metallurgical methods such as sintering or hot-pressing have proven to be a powerful tool for the production of industrial parts and for components in the automotive industry. Series of steel-powders (HS 6-5-3-8) produced by gas atomization has been hot-pressed in a graphite tube at temperatures from 820 degrees C to 1050 degrees C. The samples have been characterized with a Secondary Electron Microscope (SEM) due to their porosity and then investigated with 2D- and 3D- SIMS. The spatial distribution of the non-metallic impurities and the covering oxide layer of the single particles has been traced dependent to the pressing temperature. Powders pressed at temperatures higher than 880 degrees C exhibited different precipitation behavior of the impurities and an excessive loss of the covering oxide layer of the single powder particles.

  5. The reaction of 4,5-dichloro-1,2,3-dithiazolium chloride with sulfimides: a new synthesis of N-aryl-1,2,3-dithiazolimines.

    PubMed

    Kalogirou, Andreas S; Koutentis, Panayiotis A

    2009-01-01

    N-Aryl-S,S-dimethylsulfimides 3(Ar = 4-NO(2)C(6)H(4)), 4 (Ar = Ph) and 5 (Ar = 4-Tol)react with Appel salt 1 to give the corresponding N-aryl-(4-chloro-5H-1,2,3-dithiazolylidene)benzenamines 8 (Ar = 4-NO(2)C(6)H(4)), 9 (Ar = Ph) and 10 (Ar = 4-Tol) in 84, 94 and 87% yields, respectively. The reaction proceeds in the absence of base and a proposed reaction mechanism is given. PMID:19633609

  6. Pressure and temperature dependence of the reaction NO2 + NO3 + M yields N2O5 + M

    NASA Technical Reports Server (NTRS)

    Kircher, C. C.; Margitan, J. J.; Sander, S. P.

    1984-01-01

    The pressure and temperature dependences of the reaction NO2 + NO3 + M which yields N2O5 + M are investigated by using the flash photolysis/visible absorption technique in which the pseudo-first-order decay of NO3 is monitored as a function of total pressure (20-700 torr), diluent gas (M = He and N2), and temperature (236-358 K). The reaction is found to be in the falloff region in the 20-700 torr pressure range with collision efficiencies increasing in the order He less than N2. Falloff parameters are obtained by fitting the experimental data to the falloff equation of Troe and co-workers. The expression for k1(N2 concentration, T) is obtained and compared with the evaluations presented in the NASA (DeMore, 1983) and CODATA (Baulch et al., 1982) reviews of kinetic data for atmospheric chemistry. Both evaluations are based on N2O5 thermal decomposition data coupled with estimates of the equilibrium constant. The significance of the reactions for atmospheric chemistry rests not only on their rates but on the extent to which they result in a permanent sink for NOX.

  7. Lattice distortion and stripelike antiferromagnetic order in Ca10(Pt3As8)(Fe2As2)5

    SciTech Connect

    Sapkota, Aashish; Tucker, Gregory S; Ramazanoglu, Mehmet; Tian, Wei; Ni, N; Cava, R J; McQueeney, Robert J; Goldman, Alan I; Kreyssig, Andreas

    2014-09-01

    Ca10(Pt3As8)(Fe2As2)5 is the parent compound for a class of Fe-based high-temperature superconductors where superconductivity with transition temperatures up to 30 K can be introduced by partial element substitution. We present a combined high-resolution high-energy x-ray diffraction and elastic neutron scattering study on a Ca10(Pt3As8)(Fe2As2)5 single crystal. This study reveals the microscopic nature of two distinct and continuous phase transitions to be very similar to other Fe-based high-temperature superconductors: an orthorhombic distortion of the high-temperature tetragonal Fe-As lattice below TS=110(2) K followed by stripelike antiferromagnetic ordering of the Fe moments below TN=96(2) K. These findings demonstrate that major features of the Fe-based high-temperature superconductors are very robust against variations in chemical constitution as well as structural imperfection of the layers separating the Fe-As layers from each other and confirms that the Fe-As layers primarily determine the physics in this class of material.

  8. Phosphate enrichment mechanism in CaO-SiO2-FeO-Fe2O3-P2O5 steelmaking slags with lower binary basicity

    NASA Astrophysics Data System (ADS)

    Li, Jin-yan; Zhang, Mei; Guo, Min; Yang, Xue-min

    2016-05-01

    The addition of silica to steelmaking slags to decrease the binary basicity can promote phosphate enrichment in quenched slag samples. In this study, we experimentally investigated phosphate enrichment behavior in CaO-SiO2-FeO-Fe2O3-P2O5 slags with a P2O5 content of 5.00% and the binary basicity B ranging from 1.0 to 2.0, where the (%Fe t O)/(%CaO) mass percentage ratio was maintained at 0.955. The experimental results are explained by the defined enrichment degree R_{C_2 S - C_3 P} of solid solution 2CaO·SiO2-3CaO·P2O5 (C2S-C3P), where R_{C_2 S - C_3 P} is a component of the developed ion and molecule coexistence theory (IMCT)- N i model for calculating the mass action concentrations N i of structural units in the slags on the basis of the IMCT. The asymmetrically inverse V-shaped relation between phosphate enrichment and binary basicity B was observed to be correlated in the slags under applied two-stage cooling conditions. The maximum content of P2O5 in the C2S-C3P solid solution reached approximately 30.0% when the binary basicity B was controlled at 1.3.

  9. The phosphatidylinositol 3,5-bisphosphate (PI(3,5)P2)-dependent Tup1 conversion (PIPTC) regulates metabolic reprogramming from glycolysis to gluconeogenesis.

    PubMed

    Han, Bong-Kwan; Emr, Scott D

    2013-07-12

    Glucose/carbon metabolism is a fundamental cellular process in living cells. In response to varying environments, eukaryotic cells reprogram their glucose/carbon metabolism between aerobic or anaerobic glycolysis, oxidative phosphorylation, and/or gluconeogenesis. The distinct type of glucose/carbon metabolism that a cell carries out has significant effects on the cell's proliferation and differentiation. However, it is poorly understood how the reprogramming of glucose/carbon metabolism is regulated. Here, we report a novel endosomal PI(3,5)P2 lipid-dependent regulatory mechanism that is required for metabolic reprogramming from glycolysis to gluconeogenesis in Saccharomyces cerevisiae. Certain gluconeogenesis genes, such as FBP1 (encoding fructose-1,6-bisphosphatase 1) and ICL1 (encoding isocitrate lyase 1) are under control of the Mig1 repressor and Cyc8-Tup1 corepressor complex. We previously identified the PI(3,5)P2-dependent Tup1 conversion (PIPTC), a mechanism to convert Cyc8-Tup1 corepressor to Cti6-Cyc8-Tup1 coactivator. We demonstrate that the PIPTC plays a critical role for transcriptional activation of FBP1 and ICL1. Furthermore, without the PIPTC, the Cat8 and Sip4 transcriptional activators cannot be efficiently recruited to the promoters of FBP1 and ICL1, suggesting a key role for the PIPTC in remodulating the chromatin architecture at the promoters. Our findings expand our understanding of the regulatory mechanisms for metabolic reprogramming in eukaryotes to include key regulation steps outside the nucleus. Given that Tup1 and the metabolic enzymes that control PI(3,5)P2 are highly conserved among eukaryotes, our findings may provide important insights toward understanding glucose/carbon metabolic reprogramming in other eukaryotes, including humans.

  10. 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.

  11. 57Fe Mössbauer study of Lu2Fe3Si5 iron silicide superconductor

    DOE PAGES

    Ma, Xiaoming; Ran, Sheng; Pang, Hua; Li, Fashen; Canfield, Paul C.; Bud'ko, Sergey L.

    2015-08-01

    With the advent of Fe–As based superconductivity it has become important to study how superconductivity manifests itself in details of 57Fe Mössbauer spectroscopy of conventional, Fe-bearing superconductors. The iron-based superconductor Lu2Fe3Si5 has been studied by 57Fe Mössbauer spectroscopy over the temperature range from 4.4 K to room temperature with particular attention to the region close to the superconducting transition temperature (Tc=6.1 K). Consistent with the two crystallographic sites for Fe in this structure, the observed spectra appear to have a pattern consisting of two doublets over the whole temperature range. Furthermore, the value of Debye temperature was estimated from temperaturemore » dependence of the isomer shift and the total spectral area and compared with the specific heat capacity data. Neither abnormal behavior of the hyperfine parameters at or near Tc, nor phonon softening were observed.« less

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

    SciTech Connect

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

    2006-04-06

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

  13. The effects of intergroup competition on prosocial behaviors in young children: a comparison of 2.5-3.5 year-olds with 5.5-6.5 year-olds.

    PubMed

    Zhu, Yi; Guan, Xian; Li, Yansong

    2015-01-01

    Group-based competition is considered to be a ubiquitous social context in human society. However, little is known about its potential effects on children's prosocial behaviors. To this end, we designed an experiment in which two age groups (2.5-3.5 years of age and 5.5-6.5 years of age) engaged in an intergroup competition task where they did a so-called "game" where each child transferred table tennis balls with a spoon from one container to the other. The non-intergroup competition condition was identical to the intergroup competition condition with one exception-no intergroup competition manipulation was involved. Then, they were required to perform two economic games used to measure their prosocial behaviors. We found that under the non-intergroup competition condition, as children aged, their behaviors tended to be more fairness-oriented (such as an increase in egalitarian behaviors). However, under the intergroup competition condition, children at 2.5-3.5 years of age tended to behave prosocially towards their ingroup members compared with those who are at 5.5-6.5 years of age. The behavioral pattern under the intergroup competition condition reflects strengthening prosocial tendencies driven by the intergroup competition in younger children and simultaneously weakening intergroup competition-driven prosocial tendencies possibly due to the development of fairness-oriented behaviors in older children. Taken together, these results point to the importance of considering the effects of competitive contexts on children's social behaviors and may have important implications for further research on the role of competitive contexts in the development of human prosocial behaviors.

  14. The effects of intergroup competition on prosocial behaviors in young children: a comparison of 2.5-3.5 year-olds with 5.5-6.5 year-olds.

    PubMed

    Zhu, Yi; Guan, Xian; Li, Yansong

    2015-01-01

    Group-based competition is considered to be a ubiquitous social context in human society. However, little is known about its potential effects on children's prosocial behaviors. To this end, we designed an experiment in which two age groups (2.5-3.5 years of age and 5.5-6.5 years of age) engaged in an intergroup competition task where they did a so-called "game" where each child transferred table tennis balls with a spoon from one container to the other. The non-intergroup competition condition was identical to the intergroup competition condition with one exception-no intergroup competition manipulation was involved. Then, they were required to perform two economic games used to measure their prosocial behaviors. We found that under the non-intergroup competition condition, as children aged, their behaviors tended to be more fairness-oriented (such as an increase in egalitarian behaviors). However, under the intergroup competition condition, children at 2.5-3.5 years of age tended to behave prosocially towards their ingroup members compared with those who are at 5.5-6.5 years of age. The behavioral pattern under the intergroup competition condition reflects strengthening prosocial tendencies driven by the intergroup competition in younger children and simultaneously weakening intergroup competition-driven prosocial tendencies possibly due to the development of fairness-oriented behaviors in older children. Taken together, these results point to the importance of considering the effects of competitive contexts on children's social behaviors and may have important implications for further research on the role of competitive contexts in the development of human prosocial behaviors. PMID:25729357

  15. The effects of intergroup competition on prosocial behaviors in young children: a comparison of 2.53.5 year-olds with 5.5–6.5 year-olds

    PubMed Central

    Zhu, Yi; Guan, Xian; Li, Yansong

    2015-01-01

    Group-based competition is considered to be a ubiquitous social context in human society. However, little is known about its potential effects on children’s prosocial behaviors. To this end, we designed an experiment in which two age groups (2.53.5 years of age and 5.5–6.5 years of age) engaged in an intergroup competition task where they did a so-called “game” where each child transferred table tennis balls with a spoon from one container to the other. The non-intergroup competition condition was identical to the intergroup competition condition with one exception—no intergroup competition manipulation was involved. Then, they were required to perform two economic games used to measure their prosocial behaviors. We found that under the non-intergroup competition condition, as children aged, their behaviors tended to be more fairness-oriented (such as an increase in egalitarian behaviors). However, under the intergroup competition condition, children at 2.53.5 years of age tended to behave prosocially towards their ingroup members compared with those who are at 5.5–6.5 years of age. The behavioral pattern under the intergroup competition condition reflects strengthening prosocial tendencies driven by the intergroup competition in younger children and simultaneously weakening intergroup competition-driven prosocial tendencies possibly due to the development of fairness-oriented behaviors in older children. Taken together, these results point to the importance of considering the effects of competitive contexts on children’s social behaviors and may have important implications for further research on the role of competitive contexts in the development of human prosocial behaviors. PMID:25729357

  16. (Z)-Ethyl 2-(2,4-dimethyl­benzyl­idene)-7-methyl-3-oxo-5-phenyl-3,5-dihydro-2H-thia­zolo[3,2-a]pyrimidine-6-carboxyl­ate

    PubMed Central

    Chen, Xiao-Yan; Wang, Han-Chu; Zhang, Qian; Song, Zhi-Jian; Zheng, Fei-Yun

    2012-01-01

    In the title compound, C25H24N2O3S, the dihedral angles between the thia­zole ring and the phenyl and substituted benzene rings are 84.91 (11) and 11.58 (10)°, respectively. The dihydro­pyrimidine ring adopts a flattened boat conformation. The olefinic double bond is in a Z configuration. PMID:22259414

  17. 2,2-Dimethyl-5-(2-nitro-benzyl-idene)-1,3-dioxane-4,6-dione.

    PubMed

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

    2013-01-01

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

  18. Radiative lifetime of the 3s3p exp 3(exp 5 S sub 2 exp 0) metastable level of P(+)

    NASA Technical Reports Server (NTRS)

    Calamai, Anthony G.; Han, Xiaofeng; Parkinson, William H.

    1992-01-01

    The present experimental and theoretical results for the radiative lifetime of the 3s3p exp 3(exp 5 S sub 2 exp 0) metastable level of P(+) encompass an experimental determination of the (exp 5 S sub 2 exp 0) lifetime which represents the first measured lifetime of a low charge-state ion in the Si I sequence. This constitutes a fundamental test of the theoretical methods used to determine transition possibilities for intercombination lines involving this level, and suggests that theoretical techniques used to determine such transition probabilities in low-Z species of the Si I isoelectronic sequence should be reevaluated.

  19. Bulge Growth and Quenching Since Z=2.5 in Candels/3D-HST

    NASA Technical Reports Server (NTRS)

    Lang, Phillip; Wuyts, Stijn; Somerville, Rachel S.; Schreiber, Natascha M. Foerster; Genzel, Reinhard; Bell, Eric F.; Brammer, Gabe; Dekel, Avishai; Faber, Sandra M.; Ferguson, Henry C.; Grogin, Norman A.; Kocevski, Dale D.; Koekemoer, Anton M.; Lutz, Dieter; McGrath, Elizabeth J.; Momcheva, Ivelina; Nelson, Erica J.; Primack, Joel R.; Rosario, David J.; Skelton, Rosalind E.; Tacconi, Linda J.; van Dokkum, Peter G.; Whitaker, Katherine E.

    2014-01-01

    Exploiting the deep high-resolution imaging of all 5 CANDELS fields, and accurate redshift informationprovided by 3D-HST, we investigate the relation between structure and stellar populations fora mass-selected sample of 6764 galaxies above 1010 M, spanning the redshift range 0.5 z 2.5.For the first time, we fit 2-dimensional models comprising a single Sersic fit and two-component (i.e.,bulge + disk) decompositions not only to the H-band light distributions, but also to the stellar massmaps reconstructed from resolved stellar population modeling. We confirm that the increased bulgeprominence among quiescent galaxies, as reported previously based on rest-optical observations, remainsin place when considering the distributions of stellar mass. Moreover, we observe an increaseof the typical Sersic index and bulge-to-total ratio (with median BT reaching 40-50) among starforminggalaxies above 1011 M. Given that quenching for these most massive systems is likely tobe imminent, our findings suggest that significant bulge growth precedes a departure from the starformingmain sequence. We demonstrate that the bulge mass (and ideally knowledge of the bulge andtotal mass) is a more reliable predictor of the star-forming versus quiescent state of a galaxy thanthe total stellar mass. The same trends are predicted by the state-of-the-art semi-analytic model bySomerville et al. In the latter, bulges and black holes grow hand in hand through merging andordisk instabilities, and AGN-feedback shuts off star formation. Further observations will be requiredto pin down star formation quenching mechanisms, but our results imply they must be internal to thegalaxies and closely associated with bulge growth.

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

    PubMed

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

    2013-02-15

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

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

    PubMed

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

    2013-02-15

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

  2. Tridentate Coordination Modes of Functionalized Titanocene Thiolates. Crystal Structure of [(eta(5)-C(5)H(4)SiMe(3))Ti(&mgr;-eta(5):kappa-P-C(5)H(4)PPh(2))(&mgr;-SPh)(2)W(CO)(3)].

    PubMed

    Delgado, Esther; García, M. Angeles; Gutierrez-Puebla, Enrique; Hernández, Elisa; Mansilla, Noelia; Zamora, Félix

    1998-12-28

    Mixed monosubstituted cyclopentadienyl Ti(IV) derivatives [(eta(5)-C(5)H(4)R)(eta(5)-C(5)H(4)SiMe(3))Ti(SPh)(2)] (R = PPh(2), Ph(2)P=O, Ph(2)P=S) react with carbonylmetal fragments of group 6 to generate heterodinuclear compounds [(eta(5)-C(5)H(4)SiMe(3))Ti(&mgr;-eta(5):kappa-P-C(5)H(4)PPh(2))(&mgr;-SPh)(2)M(CO)(3)], [(eta(5)-C(5)H(4)SiMe(3))(SPh)Ti(&mgr;-eta(5):kappa-P-C(5)H(4)PPh(2))(&mgr;-SPh)M(CO)(4)], [(eta(5)-C(5)H(4)P(E)Ph(2))(eta(5)-C(5)H(4)SiMe(3))Ti(&mgr;-SPh)(2)M(CO)(4)] (M = Mo, W; E = O, S) and [(eta(5)-C(5)H(4)SiMe(3))Ti(&mgr;-eta(5):kappa-E-C(5)H(4)P(E)Ph(2))(&mgr;-SPh)(2)M(CO)(3)] (M = Mo, W; E = S or M = Mo, E = O). All complexes have been characterized by spectroscopic data. The crystal structure of [(eta(5)-C(5)H(4)SiMe(3))Ti(&mgr;-eta(5):kappa-P-C(5)H(4)PPh(2))(&mgr;-SPh)(2)W(CO)(3)] has been determined by X-ray diffraction techniques, and it was confirmed that the titanium precursor acts as a tridentate metalloligand. The complex crystallizes in the orthorhombic system in space group Pna2(1); a = 23.081(2) Å, b = 14.3046(9) Å, c = 11.6892(8) Å; Z = 4.

  3. Nomenclature updates resulting from the evolution of avian influenza A(H5) virus clades 2.1.3.2a, 2.2.1, and 2.3.4 during 2013–2014

    PubMed Central

    Smith, Gavin J D; Donis, Ruben O

    2015-01-01

    Aim The A/goose/Guangdong/1/96-like hemagglutinin (HA) genes of highly pathogenic avian influenza (HPAI) A(H5) viruses have continued to rapidly evolve since the most recent update to the H5 clade nomenclature by the WHO/OIE/FAO H5N1 Evolution Working Group. New clades diverging beyond established boundaries need to be identified and designated accordingly. Method Hemagglutinin sequences deposited in publicly accessible databases up to December 31, 2014, were analyzed by phylogenetic and average pairwise distance methods to identify new clades that merit nomenclature changes. Results Three new clade designations were recommended based on division of clade 2·1·3·2a (Indonesia), 2·2·1 (Egypt), and 2·3·4 (widespread detection in Asia, Europe, and North America) that includes newly emergent HPAI virus subtypes H5N2, H5N3, H5N5, H5N6, and H5N8. Conclusion Continued global surveillance for HPAI A(H5) viruses in all host species and timely reporting of sequence data will be critical to quickly identify new clades and assess their potential impact on human and animal health. PMID:25966311

  4. Graphical tensor product reduction scheme for the Lie algebras so(5) = sp(2) , su(3) , and g(2)

    NASA Astrophysics Data System (ADS)

    Vlasii, N. D.; von Rütte, F.; Wiese, U.-J.

    2016-08-01

    We develop in detail a graphical tensor product reduction scheme, first described by Antoine and Speiser, for the simple rank 2 Lie algebras so(5) = sp(2) , su(3) , and g(2) . This leads to an efficient practical method to reduce tensor products of irreducible representations into sums of such representations. For this purpose, the 2-dimensional weight diagram of a given representation is placed in a "landscape" of irreducible representations. We provide both the landscapes and the weight diagrams for a large number of representations for the three simple rank 2 Lie algebras. We also apply the algebraic "girdle" method, which is much less efficient for calculations by hand for moderately large representations. Computer code for reducing tensor products, based on the graphical method, has been developed as well and is available from the authors upon request.

  5. 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

  6. Hippocampal Gene Expression of Deiodinases 2 and 3 and Effects of 3,5-Diiodo-L-Thyronine T2 in Mouse Depression Paradigms

    PubMed Central

    Markova, Natalyia; Chernopiatko, Anton; Schroeter, Careen A.; Malin, Dmitry; Kubatiev, Aslan; Bachurin, Sergey; Costa-Nunes, João; Steinbusch, Harry M. W.; Strekalova, Tatyana

    2013-01-01

    Central thyroid hormone signaling is important in brain function/dysfunction, including affective disorders and depression. In contrast to 3,3′,5-triiodo-L-thyronine (T3), the role of 3,5-diiodo-L-thyronine (T2), which until recently was considered an inactive metabolite of T3, has not been studied in these pathologies. However, both T3 and T2 stimulate mitochondrial respiration, a factor counteracting the pathogenesis of depressive disorder, but the cellular origins in the CNS, mechanisms, and kinetics of the cellular action for these two hormones are distinct and independent of each other. Here, Illumina and RT PCR assays showed that hippocampal gene expression of deiodinases 2 and 3, enzymes involved in thyroid hormone regulation, is increased in resilience to stress-induced depressive syndrome and after antidepressant treatment in mice that might suggest elevated T2 and T3 turnover in these phenotypes. In a separate experiment, bolus administration of T2 at the doses 750 and 1500 mcg/kg but not 250 mcg/kg in naive mice reduced immobility in a two-day tail suspension test in various settings without changing locomotion or anxiety. This demonstrates an antidepressant-like effect of T2 that could be exploited clinically. In a wider context, the current study suggests important central functions of T2, whose biological role only lately is becoming to be elucidated. PMID:24386638

  7. Combined experimental and theoretical probe of the lifetime of the 3 d 2D5 /2 state in 40Ca+

    NASA Astrophysics Data System (ADS)

    Guan, Hua; Shao, Hu; Qian, Yuan; Huang, Yao; Liu, Pei-Liang; Bian, Wu; Li, Cheng-Bin; Sahoo, B. K.; Gao, Ke-Lin

    2015-02-01

    In light of the diverse range of reported values for the lifetimes of metastable states of 40Ca+ , we have carried out afresh both measurements and theoretical investigation to confirm the lifetime of its 3 d 2D5 /2 state (τ3 d 5 /2) . A high-efficiency quantum state detection method by monitoring the quantum jumps of a laser-cooled single Ca+ ion in a miniature ring Paul trap was employed in the measurement. Also, sophisticated calculations were performed considering higher order nonlinear terms in the relativistic coupled-cluster (RCC) method with all possible single and double excitations, but accounting only for the important triple excitations from both the core and the valence orbitals. Systematic factors affecting measurement, such as collision with background gases, heating effects, the power of the 866-nm laser, and state detection errors were carefully analyzed. Our observational and theoretical values for τ3 d 5 /2 are 1174(10) ms and 1172(3) ms, respectively, which agree well with the experimental results reported by P. A. Barton et al. [Phys. Rev. A 62, 032503 (2000), 10.1103/PhysRevA.62.032503] and A. Kreuter et al. [Phys. Rev. A 71, 032504 (2005), 10.1103/PhysRevA.71.032504]. The present theoretical analysis demonstrates that the contributions from the core triples and Breit interaction are notable, as they improve the theoretical results obtained in the previous RCC calculations [B. K. Sahoo, Phys. Rev. A 74, 062504 (2006), 10.1103/PhysRevA.74.062504].

  8. The QTAIM approach to chemical bonding between transition metals and carbocyclic rings: a combined experimental and theoretical study of (eta(5)-C5H5)Mn(CO)3, (eta(6)-C6H6)Cr(CO)3, and (E)-{(eta(5)-C5H4)CF=CF(eta(5)-C5H4)}(eta(5)-C5H5)2Fe2.

    PubMed

    Farrugia, Louis J; Evans, Cameron; Lentz, Dieter; Roemer, Max

    2009-01-28

    Experimental charge densities for (C(5)H(5))Mn(CO)(3) (2), (eta(6)-C(6)H(6))Cr(CO)(3) (3), and (E)-{(eta(5)-C(5)H(4))CF=CF(eta(5)-C(5)H(4))}(eta(5)-C(5)H(5))(2)Fe(2) (4) have been obtained by multipole refinement of high-resolution X-ray diffraction data at 100 K. The resultant densities were analyzed using the quantum theory of atoms in molecules (QTAIM). The electronic structures of these and related pi-hydrocarbyl complexes have also been studied by ab initio density functional theory calculations, and a generally good agreement between theory and experiment with respect to the topological parameters was observed. The topological parameters indicate significant metal-ring covalency. A consistent area of disagreement concerns the topology of the metal-ring interactions. It is shown that because of the shared-shell bonding between the metal and the ring carbons, an annulus of very flat density rho and very small wedge rho is formed, which leads to topologically unstable structures close to catastrophe points. This in turn leads to unpredictable numbers of metal-C bond paths for ring sizes greater than four and fewer M-C bond paths than expected on the basis of the formal hapticity. This topological instability is a general feature of metal-pi-hydrocarbyl interactions and means that a localized approach based on individual M-C(ring) bond paths does not provide a definitive picture of the chemical bonding in these systems. However, other QTAIM indicators, such as the virial paths, the delocalization indices, and the source function, clearly demonstrate that for the n-hapto (eta(n)-C(n)H(n))M unit, there is generally a very similar level of chemical bonding for all M-C(ring) interactions, as expected on the basis of chemical experience.

  9. Inhibition of Prohormone Convertases PC1/3 and PC2 by 2,5-Dideoxystreptamine Derivatives

    PubMed Central

    Vivoli, Mirella; Caulfield, Thomas R.; Martínez-Mayorga, Karina; Johnson, Alan T.; Jiao, Guan-Sheng

    2012-01-01

    The prohormone convertases PC1/3 and PC2 are eukaryotic serine proteases involved in the proteolytic maturation of peptide hormone precursors and are implicated in a variety of pathological conditions, including obesity, diabetes, and neurodegenerative diseases. In this work, we screened 45 compounds obtained by derivatization of a 2,5-dideoxystreptamine scaffold with guanidinyl and aryl substitutions for convertase inhibition. We identified four promising PC1/3 competitive inhibitors and three PC2 inhibitors that exhibited various inhibition mechanisms (competitive, noncompetitive, and mixed), with sub- and low micromolar inhibitory potency against a fluorogenic substrate. Low micromolar concentrations of certain compounds blocked the processing of the physiological substrate proglucagon. The best PC2 inhibitor effectively inhibited glucagon synthesis, a known PC2-mediated process, in a pancreatic cell line; no cytotoxicity was observed. We also identified compounds that were able to stimulate both 87 kDa PC1/3 and PC2 activity, behavior related to the presence of aryl groups on the dideoxystreptamine scaffold. By contrast, inhibitory activity was associated with the presence of guanidinyl groups. Molecular modeling revealed interactions of the PC1/3 inhibitors with the active site that suggest structural modifications to further enhance potency. In support of kinetic data suggesting that PC2 inhibition probably occurs via an allosteric mechanism, we identified several possible allosteric binding sites using computational searches. It is noteworthy that one compound was found to both inhibit PC2 and stimulate PC1/3. Because glucagon acts in functional opposition to insulin in blood glucose homeostasis, blocking glucagon formation and enhancing proinsulin cleavage with a single compound could represent an attractive therapeutic approach in diabetes. PMID:22169851

  10. 2,3,6-/3,4,5-Trimethyl substituted diaryl carotenoid derivatives (Chlorobiaceae) in petroleums of the Belarussian Pripyat River Basin

    USGS Publications Warehouse

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

    1998-01-01

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

  11. 3D-Stereoscopic Analysis of Solar Active Region Loops. 2; SoHo/EIT Observations at Temperatures of 1.5-2.5 MK

    NASA Technical Reports Server (NTRS)

    Aschwanden, Markus J.; Alexander, David; Hurlburt, Neal; Newmark, Jeffrey S.; Neupert, Werner M.; Klimchuk, J. A.; Gary, G. Allen

    1999-01-01

    In this paper we study the three-dimensional (3D) structure of hot (T(sub e) approximately equals 1.5 - 2.5 MK) loops in solar active region NOAA 7986, observed on 1996 August 30 with the Extreme-ultraviolet Imaging Telescope (EIT) onboard the Solar and Heliospheric Observatory (SoHO). This complements a first study on cooler (T(sub e) approximately equals 1.0 - 1.5 MK) loops of the same active region, using the same method of Dynamic Stereoscopy to reconstruct the 3D geometry. We reconstruct the 3D-coordinates x(s), y(s), z(s), the density n(sub e)(s), and temperature profile T(sub e)(s) of 35 individual loop segments (as function of the loop coordinate s) using EIT 195 A and 284 A images. The major findings are: (1) All loops are found to be in hydrostatic equilibrium, in the entire temperature regime of T(sub e) = 1.0 - 2.5 MK; (2) The analyzed loops have a height of 2-3 scale heights, and thus only segments extending over about one vertical scale height have sufficient emission measure contrast for detection; (3) The temperature gradient over the lowest scale height is of order dT/ds is approximately 1 - 4 K/km; (4) The radiative loss rate is found to exceed the conductive loss rate by about two orders or magnitude, making thermal conduction negligible to explain the temperature structure of the loops; (5) A steady-state can only be achieved when the heating rate E(sub H) matches the radiative loss rate in hydrostatic equilibrium, requiring a heat deposition length lambda(sub H) of the half density scale height lambda, predicting a scaling law with the loop base pressure, EH varies as p(sub 0 exp 2). This favors coronal heating mechanisms that operate near the loop footpoints; (6) We find a reciprocal correlation between the loop pressure p(sub 0) and loop length L, i.e. p(sub 0) varies as 1/L, implying a scaling law of the steady-state requirement with loop length, i.e. E(sub H ) varies as 1/L(exp 2). The heating rate shows no correlation with the loop

  12. Preparation and characterization of Al2O3/Y3Al5O12/ZrO2 ternary hypoeutectic in situ composites by laser rapid solidification

    NASA Astrophysics Data System (ADS)

    Su, Haijun; Zhang, Jun; Tian, Junjie; Liu, Lin; Fu, Hengzhi

    2008-07-01

    The directionally solidified oxide eutectic in situ composite is one of the most promising high-temperature structural materials in oxidizing environments. Pore-free rods and plates of ternary Al2O3/Y3Al5O12 (YAG)/ZrO2 hypoeutectic in situ composites with hypoeutectic composition (71 mol % Al2O3, 17 mol % Y2O3, and 12 mol % ZrO2) are prepared rapidly by the laser zone remelting technique. The hypoeutectic growth and microstructure characteristic of grown crystals are studied using the scanning electron microscopy, x-ray diffraction, and energy dispersive spectroscopy, aiming to understand well the rapid solidification behavior of the ternary oxide system of Al2O3-Y2O3-ZrO2. The rapidly solidified Al2O3/YAG/ZrO2 hypoeutectic shows a refined, interpenetrating, and irregular lamellar structure with a reticular distribution of coarse Al2O3 and yttrium aluminum garnet (YAG) and smaller ZrO2 phases. The fine ZrO2 phases are partially embedded at the Al2O3/YAG interfaces. Moreover, the typical dendrite microstructure similar to the metallic solidification is also observed. The formation of two kinds of microstructures is mainly attributed to the rapid growth during the laser zone remelting and constitutional supercooling. The Al2O3 and YAG phases grow in a typical faceted manner, and the ZrO2 phase presents a weak-faceted growth. The size of the interphase spacing obtained decreases rapidly in increasing the laser scanning rate. The fundamental investigations on the irregular growth mechanisms of the hypoeutectic are suggestive to the comprehension of the complex solidification behavior of the ternary oxide systems.

  13. High frequency properties of Fe73.5Cu1Nb3Si13.5B9/Zn0.5Ni0.5Fe2O4 soft magnetic composite with micro-cellular structure

    NASA Astrophysics Data System (ADS)

    Liu, Tong; Wang, MingGang; Zhao, ZhanKui

    2012-12-01

    Soft magnetic composite with micro-cellular structure was prepared by spark plasma sintering (SPS) process with Fe73.5Cu1Nb3Si13.5B9 micron-powders clad by 5wt% Zn0.5Ni0.5Fe2O4 nano-particles. The effect of SPS on the micro structure of the Finemet powder and the micro structure of the composite were studied. It has been found that the as-prepared composite consists of Fe73.5Cu1Nb3Si13.5B9 cells and the cell-wall composed of nano Zn0.5Ni0.5Fe2O4 particles distributing around Fe73.5Cu1Nb3Si13.5B9 cell-body. The composite exhibits low eddy-current loss which is to be resulted by high resistivity of the Zn0.5Ni0.5Fe2O4 cell-wall. The sintered samples were annealed at different temperature and the magnetic properties at different frequency of the annealed samples were measured. It shows that the Zn0.5Ni0.5Fe2O4 cell-wall possesses good thermostability.

  14. Superconducting Bi1.5Pb0.5Sr2Ca2Cu3O(x) ceramics by rapid melt quenching and glass crystallization

    NASA Technical Reports Server (NTRS)

    Bansal, Narottam P.

    1989-01-01

    A glass of nominal Bi(1.5)Pb(0.5)Sr2Ca2Cu3O(x) composition, prepared by rapid quenching of the melt, showed a glass transition temperature of 383 C, crystallization temperature of 446 C, melting temperature of 855 C, and bulk density of 5.69 g/cu cm in air. The activation energy for crystallization of the glass was estimated to be 292kJ/mol from non-isothermal DSC. On heating in oxygen, the glass showed a slow and continuous weight gain starting at approximately 530 C which reached a plateau at approximately 820 C. The weight gained during heating was retained on cooling to ambient conditions indicating an irreversible oxidation step. The influence of annealing conditions on the formation of various phases in the glass has been investigated. The Bi(2)Sr(2)Ca(0)Cu(1)O(6) phase crystallized out first followed by formation of other phases at higher temperatures. The high-T(sub c) phase, isostructural with Bi(2)Sr(2)Ca(2)Cu(3)O(10) was not detected below 840 C, but its fraction increased with the annealing time at 840 C. A sample annealed at 840 C for 243h in air and furnace cooled showed the highest T(sub c)(R=0) of 107.2K and a narrow transition width, delta T(sub c)(10 to 90 percent), of approximately 2 K. The high T(sub c) phase does not seem to crystallize out directly from the glass but is rather produced at high temperature by reaction between the phases formed at lower temperatures. The kinetics of 110K phase formation was sluggish. It appears that the presence of lead helps in the formation and/or stabilization of the 110 K phase.

  15. Evaluation of CaO-SiO2-P2O5-Na2O-Fe2O3 bioglass-ceramics for hyperthermia application.

    PubMed

    Singh, Rajendra Kumar; Srinivasan, A; Kothiyal, G P

    2009-12-01

    Magnetic bioglass ceramics (MBC) are being considered for use as thermoseeds in hyperthermia treatment of cancer. While the bioactivity in MBCs is attributed to the formation of the bone minerals such as crystalline apatite, wollastonite, etc. in a physiological environment, the magnetic property arises from the magnetite [Fe3O4] present in these implant materials. A new set of bioglasses with compositions 41CaO x (52-x)SiO2 x 4P2O5 x xFe2O3 x 3Na2O (2 < or = x < or = 10 mol% Fe2O3) have been prepared by melt quenching method. The as-quenched glasses were then heat treated at 1050 degrees C for 3 h to obtain the glass-ceramics. The structure and microstructure of the samples were characterized using X-ray diffraction and microscopy techniques. X-ray diffraction data revealed the presence of magnetite in the heat treated samples with x > or = 2 mol% Fe2O3. Room temperature magnetic property of the heat treated samples was investigated using a Vibrating Sample Magnetometer. Field scans up to 20 kOe revealed that the glass ceramic samples had a high saturation magnetization and low coercivity. Room temperature hysteresis cycles were also recorded at 500 Oe to ascertain the magnetic properties at clinically amenable field strengths. The area under the magnetic hysteresis loop is a measure of the heat generated by the MBC. The coercivity of the samples is another important factor for hyperthermia applications. The area under the loop increases with an increase in Fe2O3 molar concentration and the. coercivity decreases with an increase in Fe2O3 molar concentration The evolution of magnetic properties in these MBCs as a function of Fe2O3 molar concentration is discussed and correlated with the amount of magnetite present in them. PMID:18560766

  16. Copper-Mediated [3 + 2] Oxidative Cyclization Reaction of N-Tosylhydrazones and β-Ketoesters: Synthesis of 2,3,5-Trisubstituted Furans.

    PubMed

    Huang, Yubing; Li, Xianwei; Yu, Yue; Zhu, Chuanle; Wu, Wanqing; Jiang, Huanfeng

    2016-06-17

    The first attempt at utilizing N-tosylhydrazones as two-carbon synthons has been successfully achieved, which underwent a copper-mediated [3 + 2] oxidative cyclization reaction to afford 2,3,5-trisubstituted furans in moderate to good yields. The features of this method include inexpensive metal catalyst, readily available substrates, high regioselectivity, and convenient operation. The studies provide important approaches for further exploration of the powerful and diverse reaction abilities of N-tosylhydrazones. PMID:27227374

  17. A study of the dispersed flow interfacial heat transfer model of RELAP5/MOD2.5 and RELAP5/MOD3

    SciTech Connect

    Andreani, M.; Analytis, G.T.; Aksan, S.N.

    1995-09-01

    The model of interfacial heat transfer for the dispersed flow regime used in the RELAP5 computer codes is investigated in the present paper. Short-transient calculations of two low flooding rate tube reflooding experiments have been performed, where the hydraulic conditions and the heat input to the vapour in the post-dryout region were controlled for the predetermined position of the quench front. Both RELAP5/MOD2.5 and RELAP5/MOD3 substantially underpredicted the exit vapour temperature. The mass flow rate and quality, however, were correct and the heat input to the vapour was larger than the actual one. As the vapour superheat at the tube exit depends on the balance between the heat input from the wall and the heat exchange with the droplets, the discrepancy between the calculated and the measured exit vapour temperature suggested that the inability of both codes to predict the vapour superheat in the dispersed flow region is due to the overprediction of the interfacial heat transfer rate.

  18. Analysis of genetic variations in CYP2C9, CYP2C19, CYP2D6 and CYP3A5 genes using oligonucleotide microarray

    PubMed Central

    Dong, Yuanyuan; Xiao, Huasheng; Wang, Qi; Zhang, Chunxiu; Liu, Xiuming; Yao, Na; Sheng, Haihui; Li, Haiyan

    2015-01-01

    The cytochrome P450 enzymes play a critical role in the metabolism of many commonly prescribed drugs. Among them, the most important enzymes are highly polymorphic CYP2C9, CYP2C19, CYP2D6 and CYP3A5, which are responsible for about 40% of the metabolism of clinical used drugs. Here we developed a novel CYP450 oligonucleotide microarray that allow for detection of 32 known variations of CYP genes from a single multiplex reaction, including 19 polymorphisms of CYP2D6 gene, 8 polymorphisms of CYP2C9 gene, 4 polymorphisms of CYP2C19 gene and 1 polymorphism of CYP3A5 gene. 229 genomic DNA samples from unrelated Han subjects were analyzed. The microarray results showed to have high call rate and accuracy according to concordance with genotypes identified by independent bidirectional sequencing. Furthermore, we found that the major CYP2C9, CYP2C19, CYP2D6 and CYP3A5 alleles in Chinese Han population were CYP2C9*3 (allelic frequency of 10.7%), CYP2C9*2 (20.31%), CYP2C19*2 (5.68%), CYP2D6*10 (58.52%), CYP2D6*2 (13.76) and CYP3A5*3 (70.69%). With flexible DNA preparation, the microarray can significantly facilitates the process of detecting genetics variations in CYP2C9, CYP2C19, CYP2D6 and CYP3A5 gene and provide safe and effective therapy for individual patients. PMID:26770516

  19. 47 CFR 2.108 - Policy regarding the use of the fixed-satellite allocations in the 3.6-3.7, 4.5-4.8, and 5.85-5...

    Code of Federal Regulations, 2012 CFR

    2012-10-01

    ... 47 Telecommunication 1 2012-10-01 2012-10-01 false Policy regarding the use of the fixed-satellite... Allocation, Assignment, and Use of Radio Frequencies § 2.108 Policy regarding the use of the fixed-satellite allocations in the 3.6-3.7, 4.5-4.8, and 5.85-5.925 GHz bands. The use of the fixed-satellite allocations...

  20. 47 CFR 2.108 - Policy regarding the use of the fixed-satellite allocations in the 3.6-3.7, 4.5-4.8, and 5.85-5...

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ... 47 Telecommunication 1 2010-10-01 2010-10-01 false Policy regarding the use of the fixed-satellite... Allocation, Assignment, and Use of Radio Frequencies § 2.108 Policy regarding the use of the fixed-satellite allocations in the 3.6-3.7, 4.5-4.8, and 5.85-5.925 GHz bands. The use of the fixed-satellite allocations...

  1. 47 CFR 2.108 - Policy regarding the use of the fixed-satellite allocations in the 3.6-3.7, 4.5-4.8, and 5.85-5...

    Code of Federal Regulations, 2014 CFR

    2014-10-01

    ... 47 Telecommunication 1 2014-10-01 2014-10-01 false Policy regarding the use of the fixed-satellite... Allocation, Assignment, and Use of Radio Frequencies § 2.108 Policy regarding the use of the fixed-satellite allocations in the 3.6-3.7, 4.5-4.8, and 5.85-5.925 GHz bands. The use of the fixed-satellite allocations...

  2. 47 CFR 2.108 - Policy regarding the use of the fixed-satellite allocations in the 3.6-3.7, 4.5-4.8, and 5.85-5...

    Code of Federal Regulations, 2013 CFR

    2013-10-01

    ... 47 Telecommunication 1 2013-10-01 2013-10-01 false Policy regarding the use of the fixed-satellite... Allocation, Assignment, and Use of Radio Frequencies § 2.108 Policy regarding the use of the fixed-satellite allocations in the 3.6-3.7, 4.5-4.8, and 5.85-5.925 GHz bands. The use of the fixed-satellite allocations...

  3. 47 CFR 2.108 - Policy regarding the use of the fixed-satellite allocations in the 3.6-3.7, 4.5-4.8, and 5.85-5...

    Code of Federal Regulations, 2011 CFR

    2011-10-01

    ... 47 Telecommunication 1 2011-10-01 2011-10-01 false Policy regarding the use of the fixed-satellite... Allocation, Assignment, and Use of Radio Frequencies § 2.108 Policy regarding the use of the fixed-satellite allocations in the 3.6-3.7, 4.5-4.8, and 5.85-5.925 GHz bands. The use of the fixed-satellite allocations...

  4. Synthesis and electrochemical properties of Li2/3Ni1/3Mn2/3O2 as a novel 5 V class positive electrode material for lithium-ion batteries

    NASA Astrophysics Data System (ADS)

    Chiba, Kazuki; Shikano, Masahiro; Sakaebe, Hikari

    2016-02-01

    A lithium nickel manganese oxide, O3-Li2/3Ni1/3Mn2/3O2, is synthesized from the precursor, P3-Na2/3Ni1/3Mn2/3O2, by a Na+/Li+ ion exchange reaction using molten salt. Post-heating at 300, 400, 500, 600, and 700 °C is carried out for 5 h in air. The products are characterized by powder XRD, inductively coupled plasma-atomic emission spectroscopy (ICP-AES), SEM, 6Li-magic-angle-spinning-NMR, and electrochemical measurements. The charge/discharge profiles of O3-Li2/3Ni1/3Mn2/3O2, thermally treated at 500 °C, show a high-potential plateau region at 4.8 V. Furthermore, sloping voltage profiles are observed at an average voltage of 3.21 V. An initial discharge capacity of 257 mA h g-1 is obtained between 2.0 and 4.8 V with a current density of 15 mA g-1 at 25 °C. This capacity corresponds to 0.90 electron transfers per formula unit. This study shows that Post-heating of O3-Li2/3Ni1/3Mn2/3O2 is effective to improve its electrochemical properties.

  5. 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...

  6. 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...

  7. Synthesis and Antiproliferative Activity of [RuCp(PPh3)2(HdmoPTA)](OSO2CF3)2 (HdmoPTA = 3,7-H-3,7-Dimethyl-1,3,7-triaza-5-phosphabicyclo[3.3.1]nonane).

    PubMed

    Mendoza, Zenaida; Lorenzo-Luis, Pablo; Serrano-Ruiz, Manuel; Martín-Batista, Elva; Padrón, José M; Scalambra, Franco; Romerosa, Antonio

    2016-08-15

    The complex [RuCp(PPh3)2(HdmoPTA)](OSO2CF3)2 (2; HdmoPTA = 3,7-H-3,7-dimethyl-1,3,7-triaza-5-phosphabicyclo[3.3.1]nonane) was synthesized and characterized. Its crystal structure was determined by single-crystal X-ray diffraction. The complex showed a more potent antiproliferative activity than cisplatin against a representative panel of human cancer cells. PMID:27462992

  8. Heats of formation of Co(CO)(2)NOPR(3), R = CH(3) and C(2)H(5), and its ionic fragments.

    PubMed

    Gengeliczki, Zsolt; Sztáray, Bálint; Baer, Tomas; Iceman, Christopher; Armentrout, Peter B

    2005-07-01

    A joint threshold photoelectron photoion coincidence spectrometry (TPEPICO) and collision-induced dissociation (CID) study on the thermochemistry of Co(CO)(2)NOPR(3), R = CH(3) (Me) and C(2)H(5) (Et), complexes is presented. Adiabatic ionization energies of 7.36 +/- 0.04 and 7.24 +/- 0.04 eV, respectively, were extracted from scans of the total ion and threshold electron signals. In the TPEPICO study, the following 0 K onsets were determined for the various fragment ions: CoCONOPMe(3)(+), 8.30 +/- 0.05 eV; CoNOPMe(3)(+), 9.11 +/- 0.05 eV; CoPMe(3)(+) 10.80 +/- 0.05 eV; CoCONOPEt(3)(+), 8.14 +/- 0.05 eV; CoNOPEt(3)(+), 8.92 +/- 0.05 eV; and CoPEt(3)(+), 10.66 +/- 0.05 eV. These onsets were combined with the Co(+)-PR(3) (R = CH(3) and C(2)H(5)) bond dissociation energies of 2.88 +/- 0.11 and 3.51 +/- 0.17 eV, obtained from the TCID experiments, to derive the heats of formation of the neutral and ionic species. Thus, the Co(CO)(2)NOPR(3) (R = CH(3) and C(2)H(5)) 0 K heats of formation were found to be -350 +/- 13 and -376 +/- 18 kJ x mol(-)(1), respectively. These heats of formation were combined with the published heat of formation of Co(CO)(3)NO to determine the substitution enthalpies of the carbonyl to phosphine substitution reactions. Room-temperature values of the heats of formation are also given using the calculated harmonic vibrational frequencies. Analysis of the TCID experimental results provides indirectly the adiabatic ionization energies of the free phosphine ligands, P(CH(3))(3) and P(C(2)H(5))(3), of 7.83 +/- 0.03 and 7.50 +/- 0.03 eV, respectively.

  9. Structural, IR and thermal study of a new inorganic solid acid: Rb3(HSeO4)2.5(H2PO4)0.5

    NASA Astrophysics Data System (ADS)

    Nouiri, N.; Jaouadi, K.; Mhiri, T.; Zouari, N.

    2015-03-01

    The structure of a new inorganic solid acid Rb3(HSeO4)2.5(H2PO4)0.5 trirubidium hydrogenselenate dihydrogenphosphate: (RbHSeP) has been examined by X-ray single analysis performed at room temperature. This compound crystallizes in triclinic space group P 1 bar with lattice parameters a = 7.637 Å; b = 7.825 Å; c = 12.320 Å; α = 106.85°; β = 106.49° and γ = 91.10°. It has a unit cell volume 671.5 Å3 and two formula units per cell, giving a calculated density of 2.732 g cm-3. The structure was solved from 2458 independent reflections and refined with 166 yielded parameters, weighted residuals of R1 = 0.0558 and WR2 = 0.1384 based on F2 and F values, respectively. The main feature of the structure of (RbHSeP) is the coexistence of three ordered and disordered anions on the one hand, and of rubidium cations Rb+ in the same crystal on the other hand. Rubidium cations and hydrogen-selenate and phosphate anions are linked with ionic bands whereas hydrogen-selenate and phosphate anions are linked each other with hydrogen bands leading, thus, to a three-dimensional aspect structure. The infrared spectrum performed at room temperature in the frequency range 4000-500 cm-1 confirms the presence of structural disorder in this material and the coexistence of two different anions (H2PO4- and HSeO4-) in the same crystal structure. The thermogravimetry (TGA) analysis and the differential scanning calorimetric (DSC) show the presence of a structural phase transition of the title compounds at 374 K.

  10. 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.

  11. Boron induced structure modifications in Pd-Cu-B system: new Ti2Ni-type derivative borides Pd3Cu3B and Pd5Cu5B2.

    PubMed

    Sologub, Oksana; Salamakha, Leonid P; Eguchi, Gaku; Stöger, Berthold; Rogl, Peter F; Bauer, Ernst

    2016-03-21

    The formation of two distinct derivative structures of Ti2Ni-type, interstitial Pd3Cu3B and substitutive Pd5Cu5B2, has been elucidated in Pd-Cu-B alloys from analysis of X-ray single crystal and powder diffraction data and supported by SEM. The metal atom arrangement in the new boride Pd3Cu3B (space group Fd3m, W3Fe3C-type structure, a = 1.1136(3) nm) follows the pattern of atom distribution in the CdNi-type structure. Pd5Cu5B2 (space group F(4)3m, a = 1.05273(5) nm) exhibits a non-centrosymmetric substitutive derivative of the Ti2Ni-type structure. The reduction of symmetry on passing from Ti2Ni-type structure to Pd5Cu5B2 corresponds to the loss of an inversion centre delivered by an ordered occupation of the Ni position (32e) by dissimilar atoms, Cu and B. In both structures, the boron atom centers Pd forming [BPd6] octahedra in Pd3Cu3B and [BPd6] trigonal prisms in Pd5Cu5B2. Neither a perceptible homogeneity range nor mutual solid solubility was observed for two compounds at 600 °C, while in as cast conditions Pd5Cu5B2 exhibits an extended homogeneity range formed by a partial substitution of Cu atoms (in 24f) by Pd (Pd5+xCu5-xB2, 0 ≤x≤ 1). Electrical resistivity measurements performed on Pd3Cu3B as well as on Pd-poor and Pd-rich termini of Pd5+xCu5-xB2 annealed at 600 °C and in as cast conditions respectively demonstrated the absence of any phase transitions for this compounds in the temperature region from 0.3 K to 300 K. PMID:26875687

  12. Crystal structures of (Z)-5-[2-(benzo[b]thio-phen-2-yl)-1-(3,5-di-meth-oxy-phen-yl)ethen-yl]-1H-tetra-zole and (Z)-5-[2-(benzo[b]thio-phen-3-yl)-1-(3,4,5-tri-meth-oxy-phen-yl)ethen-yl]-1H-tetra-zole.

    PubMed

    Penthala, Narsimha Reddy; Yadlapalli, Jaishankar K B; Parkin, Sean; Crooks, Peter A

    2016-05-01

    (Z)-5-[2-(Benzo[b]thio-phen-2-yl)-1-(3,5-di-meth-oxy-phen-yl)ethen-yl]-1H-tetrazole methanol monosolvate, C19H16N4O2S·CH3OH, (I), was prepared by the reaction of (Z)-3-(benzo[b]thio-phen-2-yl)-2-(3,5-di-meth-oxy-phen-yl)acrylo-nitrile with tri-butyl-tin azide via a [3 + 2]cyclo-addition azide condensation reaction. The structurally related compound (Z)-5-[2-(benzo[b]thio-phen-3-yl)-1-(3,4,5-tri-meth-oxy-phen-yl)ethen-yl]-1H-tetra-zole, C20H18N4O3S, (II), was prepared by the reaction of (Z)-3-(benzo[b]thio-phen-3-yl)-2-(3,4,5-tri-meth-oxy-phen-yl)acrylo-nitrile with tri-butyl-tin azide. Crystals of (I) have two mol-ecules in the asymmetric unit (Z' = 2), whereas crystals of (II) have Z' = 1. The benzo-thio-phene rings in (I) and (II) are almost planar, with r.m.s deviations from the mean plane of 0.0084 and 0.0037 Å in (I) and 0.0084 Å in (II). The tetra-zole rings of (I) and (II) make dihedral angles with the mean planes of the benzo-thio-phene rings of 88.81 (13) and 88.92 (13)° in (I), and 60.94 (6)° in (II). The di-meth-oxy-phenyl and tri-meth-oxy-phenyl rings make dihedral angles with the benzo-thio-phene rings of 23.91 (8) and 24.99 (8)° in (I) and 84.47 (3)° in (II). In both structures, mol-ecules are linked into hydrogen-bonded chains. In (I), these chains involve both tetra-zole and methanol, and are parallel to the b axis. In (II), mol-ecules are linked into chains parallel to the a axis by N-H⋯N hydrogen bonds between adjacent tetra-zole rings. PMID:27308011

  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. Combining the Advantages of Tetrazoles and 1,2,3-Triazoles: 4,5-Bis(tetrazol-5-yl)-1,2,3-triazole, 4,5-Bis(1-hydroxytetrazol-5-yl)-1,2,3-triazole, and their Energetic Derivatives.

    PubMed

    Dippold, Alexander A; Izsák, Dániel; Klapötke, Thomas M; Pflüger, Carolin

    2016-01-26

    In the development of new energetic materials, the main challenge is the combination of high energy content with chemical and mechanical stability, two properties that are often contradictory. In this study, the syntheses and comprehensive characterizations of 4,5-bis(tetrazole-5-yl)-1,2,3-triazole and the novel 4,5-bis(1-hydroxytetrazole-5-yl)-1,2,3-triazole, as well as their energetic properties, are presented, combining the advantages of the more energetic tetrazole and the more stable 1,2,3-triazole rings. Nitrogen-rich salts of both compounds were synthesized to investigate their detonation performances and combustion behavior calculated by computer codes for potential application in erosion-reduced gun propellant mixtures due to their high nitrogen content. The structures of several of the compounds were studied by single-crystal X-ray diffraction and, especially in the case of 4,5-bis(tetrazol-5-yl)-1,2,3-triazole, revealed the site of deprotonation. PMID:26744139

  15. Combining the Advantages of Tetrazoles and 1,2,3-Triazoles: 4,5-Bis(tetrazol-5-yl)-1,2,3-triazole, 4,5-Bis(1-hydroxytetrazol-5-yl)-1,2,3-triazole, and their Energetic Derivatives.

    PubMed

    Dippold, Alexander A; Izsák, Dániel; Klapötke, Thomas M; Pflüger, Carolin

    2016-01-26

    In the development of new energetic materials, the main challenge is the combination of high energy content with chemical and mechanical stability, two properties that are often contradictory. In this study, the syntheses and comprehensive characterizations of 4,5-bis(tetrazole-5-yl)-1,2,3-triazole and the novel 4,5-bis(1-hydroxytetrazole-5-yl)-1,2,3-triazole, as well as their energetic properties, are presented, combining the advantages of the more energetic tetrazole and the more stable 1,2,3-triazole rings. Nitrogen-rich salts of both compounds were synthesized to investigate their detonation performances and combustion behavior calculated by computer codes for potential application in erosion-reduced gun propellant mixtures due to their high nitrogen content. The structures of several of the compounds were studied by single-crystal X-ray diffraction and, especially in the case of 4,5-bis(tetrazol-5-yl)-1,2,3-triazole, revealed the site of deprotonation.

  16. 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

  17. Electrical properties and conduction mechanism of [C2H5NH3]2CuCl4 compound

    NASA Astrophysics Data System (ADS)

    Mohamed, C. Ben; Karoui, K.; Jomni, F.; Guidara, K.; Rhaiem, A. Ben

    2015-02-01

    The [(C2H5)NH3]2CuCl4 compound was prepared and characterized by several technique: the X-ray powder diffraction confirms the purity of the synthetized compound, the differential scanning calorimetric show several phase transitions at 236 K, 330 K, 357 K and 371 K, the dialectical properties confirms the ferroelectric-paraelectric phase transition at 238 K, which is reported by V. Kapustianyk et al. (2007) [1]. The two semi-circles observed in the complex impedance identify the presence of the grain interior and grain boundary contributions to the electrical response in this material. The equivalent circuit is modeled by a combination series of two parallel RP-CPE circuits. The temperature dependence of the alternative current conductivity (σg) and direct current conductivity (σdc) confirm the observed transitions in the calorimetric study. The (AC) electrical conduction in [(C2H5)NH3]2CuCl4 was studied by two processes that can be attributed to a hopping transport mechanism: the non-overlapping small polaron tunneling (NSPT) model in phase III and the correlated barrier hopping (CBH) model in phases I, II, IV, V and VI.

  18. Sonochemical synthesis of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB)

    SciTech Connect

    Lee, Kien-Yin

    1996-05-01

    The synthesis of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) from trichlorotrinitrobenzene (TCTNB) in toluene and ammonium hydroxide solution under the influence of ultrasonic waves was investigated. When the two-phase reaction mixture was irradiated with high intensity ultrasound at ambient temperature, fine-particle TATB (FP-TATB) was produced. This sonochemically produced TATB powder is lemon color in appearance and was analyzed to have the same explosive properties as reported in the literature. That is, it is insensitive to impact stimuli, and thermally stable. The median particle diameter of FP-TATB was calculated to be around 14 {mu}m, and the powder can be pressed to a density of 1.82 g/cm{sup 3} without a binder. The amination process is simple and requires neither the monitoring of the ammonia gas pressure nor the controlling of the reaction temperature during amination reaction, and we anticipate no problem in large scale production of FP-TATB.

  19. Lifetimes of the metastable {sup 2}D{sub 3/2,5/2} states in Ca{sup +}, Sr{sup +}, and Ba{sup +}

    SciTech Connect

    Sahoo, B. K.; Islam, Md. R.; Das, B. P.; Chaudhuri, R. K.; Mukherjee, D.

    2006-12-15

    Atomic properties involving the low-lying excited {sup 2}D{sub 3/2,5/2} states in alkaline-earth-metal ions are of current interest in many different applications ranging from tests of physics beyond the standard model to astrophysics. We have used the relativistic coupled-cluster theory to perform accurate calculations of the lifetimes of the lowest excited {sup 2}D{sub 3/2} and {sup 2}D{sub 5/2} states in singly ionized calcium, strontium, and barium. The importance of electron correlation in these calculations is emphasized. Our results are compared with the available experimental and theoretical data.

  20. Crystal structure of (Z)-3-allyl-5-(3-bromo-benzyl-idene)-2-sulfanyl-idene-1,3-thia-zolidin-4-one.

    PubMed

    El Ajlaoui, Rahhal; Rakib, El Mostapha; Forsal, Issam; Saadi, Mohamed; El Ammari, Lahcen

    2015-12-01

    In the title compound, C13H10BrNOS2, the rhodanine (systematic name: 2-sulfanyl-idene-1,3-thia-zolidin-4-one) and the 3-bromo-benzyl-idene ring systems are inclined slightly, forming a dihedral angle of 5.86 (12)°. The rhodanine moiety is linked to an allyl group at the N atom and to the 3-bromo-benzyl-idene ring system. The allyl group, C=C-C, is nearly perpendicular to the mean plane through the rhodanine ring, maling a dihedral angle of 87.2 (5)°. In the crystal, mol-ecules are linked by pairs of C-H⋯O hydrogen bonds, forming inversion dimers with an R 2 (2)(10) ring motif. PMID:26870469