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Sample records for 2 4 6

  1. 2,4,6-Trichlorophenol

    Integrated Risk Information System (IRIS)

    2,4,6 - Trichlorophenol ; CASRN 88 - 06 - 2 Human health assessment information on a chemical substance is included in the IRIS database only after a comprehensive review of toxicity data , as outlined in the IRIS assessment development process . Sections I ( Health Hazard Assessments for Noncarcino

  2. 2,4-/2,6-Dinitrotoluene mixture

    Integrated Risk Information System (IRIS)

    2,4 - / 2,6 - Dinitrotoluene mixture ; no CASRN Human health assessment information on a chemical substance is included in the IRIS database only after a comprehensive review of toxicity data , as outlined in the IRIS assessment development process . Sections I ( Health Hazard Assessments for Noncar

  3. 4 CFR 2.6 - Veterans' preference.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 4 Accounts 1 2010-01-01 2010-01-01 false Veterans' preference. 2.6 Section 2.6 Accounts GOVERNMENT ACCOUNTABILITY OFFICE PERSONNEL SYSTEM PURPOSE AND GENERAL PROVISION § 2.6 Veterans' preference. (a) GAO will... preference decisions will be heard by the GAO Personnel Appeals Board....

  4. 4 CFR 2.6 - Veterans' preference.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... 4 Accounts 1 2011-01-01 2011-01-01 false Veterans' preference. 2.6 Section 2.6 Accounts GOVERNMENT ACCOUNTABILITY OFFICE PERSONNEL SYSTEM PURPOSE AND GENERAL PROVISION § 2.6 Veterans' preference. (a) GAO will provide preference, for any individual who would be a preference eligible in the executive branch, in...

  5. 4 CFR 2.6 - Veterans' preference.

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... 4 Accounts 1 2013-01-01 2013-01-01 false Veterans' preference. 2.6 Section 2.6 Accounts GOVERNMENT ACCOUNTABILITY OFFICE PERSONNEL SYSTEM PURPOSE AND GENERAL PROVISION § 2.6 Veterans' preference. (a) GAO will provide preference, for any individual who would be a preference eligible in the executive branch, in...

  6. 4 CFR 2.6 - Veterans' preference.

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... 4 Accounts 1 2014-01-01 2013-01-01 true Veterans' preference. 2.6 Section 2.6 Accounts GOVERNMENT ACCOUNTABILITY OFFICE PERSONNEL SYSTEM PURPOSE AND GENERAL PROVISION § 2.6 Veterans' preference. (a) GAO will provide preference, for any individual who would be a preference eligible in the executive branch, in...

  7. 4 CFR 2.6 - Veterans' preference.

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... 4 Accounts 1 2012-01-01 2012-01-01 false Veterans' preference. 2.6 Section 2.6 Accounts GOVERNMENT ACCOUNTABILITY OFFICE PERSONNEL SYSTEM PURPOSE AND GENERAL PROVISION § 2.6 Veterans' preference. (a) GAO will provide preference, for any individual who would be a preference eligible in the executive branch, in...

  8. 2,3,4,6-Tetrachlorophenol

    Integrated Risk Information System (IRIS)

    2,3,4,6 - Tetrachlorophenol ; CASRN 58 - 90 - 2 Human health assessment information on a chemical substance is included in the IRIS database only after a comprehensive review of toxicity data , as outlined in the IRIS assessment development process . Sections I ( Health Hazard Assessments for Noncar

  9. 2,4,6-Trinitrotoluene (TNT)

    Integrated Risk Information System (IRIS)

    2,4,6 - Trinitrotoluene ( TNT ) ; CASRN 118 - 96 - 7 Human health assessment information on a chemical substance is included in the IRIS database only after a comprehensive review of toxicity data , as outlined in the IRIS assessment development process . Sections I ( Health Hazard Assessments for N

  10. 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

  11. UV-induced photodecomposition of 2, 2', 4, 4', 6, 6'-hexanitrostillbene (HNS)

    NASA Astrophysics Data System (ADS)

    Sun, Yi; Xu, Tao; Shu, Yuanjie; Zhong, Fachun

    2013-08-01

    HNS (2, 2', 4, 4', 6, 6'-hexanitrostillbene) is a heat-resistant photosensitive explosive widely used in the booster charge. Investigation of the photodecomposition mechanism may provide important information for controlling and enhancing the detonation performance, also for the lifetime prediction. The UV-induced photodecomposition of HNS has been subjected to experimental studies. The UV-Vis spectra, X-ray photoelectron spectroscopy (XPS) and electron paramagnetic resonance spectra (EPR) demonstrate the formation of NO2 free radicals and nitroso derivatives of HNS upon UV irradiation, which proves well known facts that C-NO2 breaking and removal of oxygen from the nitro group take part in the photodecomposition of HNS.

  12. 2,4-/2,6-Toluene diisocyanate mixture (TDI)

    Integrated Risk Information System (IRIS)

    2,4 - / 2,6 - Toluene diisocyanate mixture ( TDI ) ; CASRN 26471 - 62 - 5 Human health assessment information on a chemical substance is included in the IRIS database only after a comprehensive review of toxicity data , as outlined in the IRIS assessment development process . Sections I ( Health Haz

  13. 10 CFR 960.4-2-6 - Dissolution.

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... 10 Energy 4 2014-01-01 2014-01-01 false Dissolution. 960.4-2-6 Section 960.4-2-6 Energy DEPARTMENT OF ENERGY GENERAL GUIDELINES FOR THE PRELIMINARY SCREENING OF POTENTIAL SITES FOR A NUCLEAR WASTE REPOSITORY Postclosure Guidelines § 960.4-2-6 Dissolution. (a) Qualifying condition. The site shall...

  14. 10 CFR 960.4-2-6 - Dissolution.

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... 10 Energy 4 2013-01-01 2013-01-01 false Dissolution. 960.4-2-6 Section 960.4-2-6 Energy DEPARTMENT OF ENERGY GENERAL GUIDELINES FOR THE PRELIMINARY SCREENING OF POTENTIAL SITES FOR A NUCLEAR WASTE REPOSITORY Postclosure Guidelines § 960.4-2-6 Dissolution. (a) Qualifying condition. The site shall...

  15. 10 CFR 960.4-2-6 - Dissolution.

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... 10 Energy 4 2012-01-01 2012-01-01 false Dissolution. 960.4-2-6 Section 960.4-2-6 Energy DEPARTMENT OF ENERGY GENERAL GUIDELINES FOR THE PRELIMINARY SCREENING OF POTENTIAL SITES FOR A NUCLEAR WASTE REPOSITORY Postclosure Guidelines § 960.4-2-6 Dissolution. (a) Qualifying condition. The site shall...

  16. Form III of 2,2',4,4',6,6'-hexanitroazobenzene (HNAB-III).

    PubMed

    Rodriguez, Mark A; Campana, Charles F; Rae, A David; Graeber, Edward; Morosin, Bruno

    2005-03-01

    The crystal structure of form III of the title compound, HNAB [systematic name: bis(2,4,6-trinitrophenyl)diazene], C12H4N8O12, has finally been solved as a pseudo-merohedral twin (monoclinic space group P2(1), rather than the orthorhombic space group C222(1) suggested by diffraction symmetry) using a dual space recycling method. The significant differences in the room-temperature densities of the three crystalline forms allow examination of molecular differences due to packing arrangements. An interesting relationship with the stilbene analog, HNS, is discussed. Interatomic separations are compared with other explosives and/or nitro-containing compounds. PMID:15750234

  17. Toxicological profile for 2,4,6-trinitrotoluene

    SciTech Connect

    1995-11-01

    This Statement was prepared to give you information about 2,4,6-trinitrotoluene and to emphasize the human health effects that may result from exposure to it. The Environmental Protection Agency (EPA) has identified 1,397 sites on its National Priorities List (NPL). 2,4,6-Trinitrotoluene has been found in at least 20 of these sites.

  18. Crystal structures of 2-formyl-6-methyl- and 6-bromo-2-formylpyridine 4-phenylthiosemicarbazones

    SciTech Connect

    Chumakov, Yu. M.; Tsapkov, V. I.; Antosyak, B. Ya.; Simonov, Yu. A.; Ianelli, S.; Bairac, N. N.; Gulea, A. P.; Palomares-Sanchez, S. A.

    2011-01-15

    New thiosemicarbazones-2-formyl-6-methylpyridine 4-phenylthiosemicarbazone (I) and 6-bromo-2-formylpyridine 4-phenylthiosemicarbazone hydrate (II)-were synthesized and their structures were determined. Molecules I and II are nonplanar, the phenyl moiety at the terminal nitrogen atom being rotated by 19.9 Degree-Sign and 39.5 Degree-Sign , respectively. The water molecule is the main factor determining the crystal packing of molecules II.

  19. 35C NQR studies in 2,4,6-,2,3,6-, and 2,3,4-trichloro anisoles

    NASA Astrophysics Data System (ADS)

    Rukmani, K.; Ramakrishna, J.

    1985-02-01

    The chlorine-35 NQR frequencies and their temperature variation in 2,4,6-, 2,3,6- and 2,3,4-trichloro anisoles have been studied and compared with the corresponding chlorophenols with a view to studying the effect of hydrogen bonding. The observed frequencies have been assigned to the various chlorines with the help of the additive model of the substituent effect. The temperature dependence has been analysed in terms of the Bayer—Kushida—Brown models. The torsional frequencies and their temperature dependence have been calculated numerically under a two mode approximation. A comparison of the trichloro anisoles with the corresponding trichloro phenols has shown that the resonance frequency decreases due to hydrogen bonding while the torsional frequencies are not affected.

  20. 40 CFR 180.437 - Methyl 2-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-p-toluate and methyl 6-(4-isopropyl-4...

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ...-imidazolin-2-yl)-p-toluate and methyl 6-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-m-toluate; tolerances... Tolerances § 180.437 Methyl 2-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-p-toluate and methyl 6-(4... for the combined residues of the herbicide methyl...

  1. FERMENTATION INHIBITION BY 2,6-DICHLORO-4-NITROANILINE (DCNA)

    EPA Science Inventory

    The effect of DCNA (2,6-dichloro-4-nitroaniline) on the fermentation rate of peach wine produced in Georgia was determined. DCNA was identified by GC-MS and quantitated (1.2 mg/l) by GLC in peach concentrates that fermented more slowly than normal. The effect of the DCNA on the g...

  2. 4,2':6',4''-Terpyridines: diverging and diverse building blocks in coordination polymers and metallomacrocycles.

    PubMed

    Housecroft, Catherine E

    2014-05-14

    4,2':6',4''-Terpyridine (4,2':6',4''-tpy) is one of the less well documented isomers of the well-established bis-chelating 2,2':6',2''-terpyridine. The N-donors of the outer rings in 4,2':6',4''-tpy subtend an angle of 120°, leading to a description of 4,2':6',4''-tpy as a divergent ligand. Because it typically binds metal ions through the outer N-donors only, 4,2':6',4''-tpy is an ideal linker for combination with metal nodes (often geometrically flexible d(10) ions) in coordination polymers and metallomacrocyclic complexes. The facile functionalization of terpyridines in the 4'-position allows access to a suite of 4'-X-4,2':6',4''-tpy ligands in which the 4'-substituent, X, can be selected to assist in directing the metal-ligand assembly process. This overview of recent advances in the chemistry of 4,2':6',4''-tpy and its 4'-substituted derivatives looks at relationships within a series of chiral polymers, competition between the formation of metallocyclic complexes versus polymers, and the use of extended aryl systems to encourage the formation of coordination polymers in which π-stacking of arene domains dominates in the assembly process. Use of metal(ii) acetates is key to the formation of paddle-wheel and larger cluster nodes that direct the assembly of both predetermined and unexpected architectures. PMID:24522847

  3. 2,4,6-TRINITROTOLUENE TRANSFORMATION IN PLANTED, SOIL COLUMNS

    EPA Science Inventory

    2,4,6-Trinitrotoluene (TNT), has been used extensively by the United States military to manufacture explosive devices. Since the conclusion of World War 11, many of these military installations have also been involved in the disposal of surplus and outdated explosives. Both the c...

  4. 4,6-Dihy-droxy-4,6-dimethyl-1,3-diazinane-2-thione.

    PubMed

    Aliyeva, Khatira N; Maharramov, Abel M; Allahverdiyev, Mirze A; Gurbanov, Atash V; Brito, Iván

    2011-09-01

    In the title compound, C(6)H(12)N(2)O(2)S, the heterocyclic ring has a sofa conformation. The mol-ecular conformation is stabilized by an intra-molecular O-H⋯O hydrogen-bond inter-action with graph-set motif S(6). In the crystal, mol-ecules are linked by O-H⋯S, N-H⋯S and N-H⋯O hydrogen-bond inter-actions, forming an extended two-dimensional framework parallel to the ac plane. PMID:22058933

  5. Liver Toxicity of Munition Compounds 2,4-and 2,6- and Technical Grade Dinitrotoluene

    EPA Science Inventory

    Munitions compounds 2,4-dinitrotoluene (2,4-DNT) and 2,6-dinitrotoluene (2,6-DNT) are the two most common of the six isomers of dinitrotoluene (DNT). Technical grade dinitrotoluene (tgDNT) is a mixture of the six DNT isomers and is comprised of 76% 2,4-DNT and 19% 2,6-DNT with t...

  6. 4X6" Rotary Bayonet LN2 Test Fill

    SciTech Connect

    Fitzpatrick, J.B.; /Fermilab

    1988-08-02

    This engineering note describes a test fill of the 4-inch x 6-inch rotary bayonet test fixture with LN{sub 2}. This test verifies the operation of valves on the fixture, and checks for proper construction/insulation. Further cold testing is imminent (with rotation and moment loading of the bayonet) after proper construction is verified and the test fixture is accepted. While this test fixture is a pressure vessel (4-inch), it does not require special safety treatment because it is under 6-inch in diameter. Flow capacity calculations were done to insure that the relief valve chosen would be capable of handling fire/loss of vacuum conditions. The D-Zero Safety Committee Chairman was notified of this testing.

  7. 6-Chloro-N 4,N 4-dimethyl­pyrimidine-2,4-diamine

    PubMed Central

    Pang, Yuan-Yuan; Yu, Kai; Sun, Bin; Guo, Dian-Shun

    2012-01-01

    The asymmetric unit of the title compound, C6H9ClN4, contains four independent mol­ecules (A, B, C and D). Their main difference is the torsion angles, ranging from 1.6 (5) to 5.9 (5)°, between the methyl group and the pyrimidine plane. A pair of inter­molecular N—H⋯N hydrogen bonds link mol­ecules A and C into a twisted dimer with a dihedral angle of 32.9 (1)° between the two pyrimidine rings, creating an R 2 2(8) motif. In the packing, each two mol­ecules of B, C and D form centrosymmetric dimers through two inter­molecular N—H⋯N hydrogen bonds, locally creating R 2 2(8) motifs. The dimers of C and D are alternately bridged by A into an infinite zigzag strip, locally creating two different R 2 2(8) motifs with dihedral angles of 32.9 (1) and 63.4 (1)° between the pyrimidine rings. Finally, these strips together with the dimers of B associate into a complicated three-dimensional framework. PMID:22590204

  8. Destruction of 2,4,6-trinitrotoluene by Fenton oxidation

    SciTech Connect

    Li, Z.M.; Comfort, S.D.; Shea, P.J.

    1997-03-01

    Past disposal practices at munitions production facilities have generated numerous acres of 2,4,6-trinitrotoluene (TNT)-contaminated soil. We determined the potential of the Fenton reagent (Fe{sup 2+} and H{sub 2}O{sub 2}) to remediate TNT contamination in water, aqueous extracts of contaminated soil, and soil-water slurries. The effects of H{sub 2}O{sub 2} and Fe{sup 2+} concentrations, solution pH, temperature, and initial TNT concentration on transformation and mineralization rates were evaluated. Treating an aqueous TNT solution (70 mg TNT L{sup -1}) with Fenton reagent (1% H{sub 2}O{sub 2}, 80 mg Fe{sup 2+} L{sup -1}) in the dark resulted in 100% destruction of TNT within 24 h. This coincided with 40% mineralization. Subsequent exposure to light resulted in >90% mineralization. We observed generation of 2,4,6-trinitrobenzoic acid and 1,3,5-trinitrobenzene within 15 min following Fenton oxidation of TNT. This indicates that initial TNT destruction likely occurs by methyl group oxidation and decarboxylation. Subsequent transformations involve nitro moiety removal with ring hydroxylation and cleavage, as evidenced by the stoichiometric recovery of TNT-nitrogen as NO{sub 3}{sup -} and production of oxalic acid as the primary C-containing end product. Upon exposure to light, Fe(II) was regenerated and the oxalate produced from 14C-TNT oxidation disappeared; this coincided with a decrease in solution {sup 14}C activity. Similar observations were made when {sup 14}C-oxalic acid was the starting substrate. Fenton oxidation was also effective in destroying TNT in aqueous extracts of contaminated soil and soil-water slurries. Experimental data provide evidence that the Fenton reagent can effectively remediate TNT-contaminated water and soil. 39 refs., 8 figs., 1 tab.

  9. Examination of the estrogenicity of 2,4,6,2',6'-pentachlorobiphenyl (PCB 104), its hydroxylated metabolite 2,4,6,2',6'-pentachloro-4-biphenylol (HO-PCB 104), and a further chlorinated derivative, 2,4,6,2',4',6'-hexachlorobiphenyl (PCB 155).

    PubMed Central

    Fielden, M R; Chen, I; Chittim, B; Safe, S H; Zacharewski, T R

    1997-01-01

    Several studies have reported that polychlorinated biphenyls (PCBs) exhibit estrogenic activity; however, it is not clear if these responses are associated with the polychlorinated hydrocarbon or its hydroxylated metabolite. In order to further test this hypothesis, a battery of in vitro and in vivo assays were used to investigate the estrogenic and antiestrogenic activities of 2,4,6,2',6'-pentachlorobiphenyl (PCB 104), its para-hydroxylated derivative 2,4,6,2',6'-pentachloro-4-biphenylol (HO-PCB 104), and its para-chlorinated derivative 2,4,6,2',4',6'-hexachlorobiphenyl (PCB 155). PCB 104 was found to 1) compete with tritiated 17beta-estradiol (E2) for binding to the mouse uterine estrogen receptor (ER); 2) induce gene expression in MCF-7 human breast cancer cells transiently transfected with the Gal4-human ER chimeric construct (Gal4-HEGO) and the Gal4-regulated luciferase reporter gene (17m5-G-Luc); and 3) increase MCF-7 cell proliferation in a dose-dependent manner. HO-PCB 104 exhibited greater estrogenic activity than PCB 104 in the in vitro assays examined. However, gas chromatographic-mass spectrophotometric analysis of extracts prepared from MCF-7 cells incubated with PCB 104 failed to detect the presence of the expected major metabolite HO-PCB 104. The estrogenic activity of the para-chlorinated derivative, PCB 155, was minimal compared to PCB 104 and HO-PCB 104, but it did exhibit significant antiestrogenic activity following co-treatment with 1 nM E2. Co-treatment of PCB 104 with 1 nM E2 had no effect on reporter gene expression compared to E2 alone, while 10 microM HO-PCB 104 exhibited additivity with 1 nM E2. At a dose of 202 mg/kg,PCB 104 increased uterine wet weight in ovariectomized CD-1 mice and induced vaginal epithelial cell cornification at 202, 16, and 1.7 mg/kg in a dose-dependent manner. These studies demonstrate that in addition to the hydroxylated metabolites, selected parent PCB congeners may also exhibit estrogenic and antiestrogenic

  10. Spiro[2.4]hepta-4,6-dienes: synthesis and application in organic synthesis

    NASA Astrophysics Data System (ADS)

    Menchikov, L. G.; Nefedov, O. M.

    2016-03-01

    This review integrates and describes systematically the data in the field of spiro[2.4]hepta-4,6-dienes published in the past 15 years. The changes in the development of studies that took place during this period are noted. The methods for the synthesis, the reactivity details and key chemical transformations of spiro[2.4]hepta-4,6-dienes are considered, with the emphasis on applications of these compounds in organic synthesis. The bibliography includes 207 references.

  11. 1,2,3,3',4',6'-Hexaacetyl-4,6-O-benzyl-idenesucrose.

    PubMed

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

    2011-01-01

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

  12. Two-stage biotransformation of 2,4,6-trinitrotoluene

    SciTech Connect

    VanderLoop, S.L.; Suidan, M.T.; Moteleb, M.A.; Maloney, S.W.

    1995-12-31

    TNT is the explosive most widely used by the military, but current technologies for treating munitions production wastewater are costly and produce a secondary waste, spent GAC. Bioremediation holds promise as a more effective and less costly treatment strategy. An anaerobic fluidized-bed granular activated carbon (GAC) bioreactor in series with an activated sludge reactor was used to treat 2,4,6-trinitrotoluene (TNT). A wastewater solution of 100 mg/L 2,4,6-TNT, as well as carbonate buffer and nutrient solutions, were fed to the anaerobic reactor. Ethanol and ammonia were supplied for microbial growth at 540 mg/L and 20 mg/L, respectively. The mixed anaerobic culture completely transformed the TNT to unknown products. Attempts to detect these products by gas chromatography (GC) and high-performance liquid chromatography (HPLC) were unsuccessful. The effluent from this reactor was treated further in an activated sludge system. The TNT transformation products were partially oxidized in the aerobic stage, resulting in recovery of 91% of the total influent nitrogen as ammonia, nitrate, and biomass. This corresponds to recovery of 82% of influent TNT nitrogen.

  13. Primary role of cytochrome P450 2B6 in the oxidative metabolism of 2,2',4,4',6-pentabromodiphenyl ether (BDE-100) to hydroxylated BDEs.

    PubMed

    Gross, Michael S; Butryn, Deena M; McGarrigle, Barbara P; Aga, Diana S; Olson, James R

    2015-04-20

    Human exposure to polybrominated diphenyl ethers (PBDEs) through various routes poses deleterious health effects. PBDEs are biotransformed into hydroxylated metabolites (OH-BDEs) via cytochrome P450s (P450s), which may add to their neurotoxic effects. This study characterizes the in vitro metabolism of 2,2',4,4',6-pentabromodiphenyl ether (BDE-100), one of the most abundant PBDE congeners found in humans, by recombinant human P450s and pooled human liver microsomes (HLMs). Ten recombinant P450s were individually incubated with BDE-100 to monitor P450-specific metabolism. P450 2B6 was found to be the predominant enzyme responsible for nearly all formation of six mono-OH-pentaBDE and two di-OH-pentaBDE metabolites. Four metabolites were identified as 3-hydroxy-2,2',4,4',6-pentabromodiphenyl ether (3-OH-BDE-100), 5'-hydroxy-2,2',4,4',6-pentabromodiphenyl ether (5'-OH-BDE-100), 6'-hydroxy-2,2',4,4',6-pentabromodiphenyl ether (6'-OH-BDE-100), and 4'-hydroxy-2,2',4,5',6-pentabromodiphenyl ether (4'-OH-BDE-103) through use of reference standards. The two remaining mono-OH-pentaBDE metabolites were hypothesized using mass spectral fragmentation characteristics of derivatized OH-BDEs, which allowed prediction of an ortho-OH-pentaBDE and a para-OH-pentaBDE positional isomer. Additional information based on theoretical boiling point calculations using COnductor-like Screening MOdel for Realistic Solvents (COSMO-RS) and experimental chromatographic retention times were used to identify the hypothesized metabolites as 2'-hydroxy-2,3',4,4',6-pentabromodiphenyl ether (2'-OH-BDE-119) and 4-hydroxy-2,2',4',5,6-pentabromodiphenyl ether (4-OH-BDE-91), respectively. Kinetic studies of BDE-100 metabolism using P450 2B6 and HLMs revealed Km values ranging from 4.9 to 7.0 μM and 6-10 μM, respectively, suggesting a high affinity toward the formation of OH-BDEs. Compared to the metabolism of 2,2',4,4'-tetrabromodiphenyl ether (BDE-47) and 2,2',4,4',5-pentabromodiphenyl ether (BDE-99

  14. Solubility of 2,4,6-trinitrotoluene (TNT) in water

    SciTech Connect

    Ro, K.S.; Venugopal, A.; Adrian, D.D.; Constant, D.; Valsaraj, K.T.; Thibodeaux, L.J.; Qaisi, K.; Roy, D.

    1996-07-01

    Current literature values of 2,4,6-trinitrotoluene (TNT) solubility in water vary widely from 100 to 200 mg/L at room temperature. The authors investigated the effects of temperature and pH on the solubility of both reference TNT and field neat TNT obtained from the Alabama Army Ammunition Plant (AAAP), Childersburg, AL. The TNT solubility determined from this study was significantly lower than that of Taylor and Rinkenbach, which was cited by several reference chemical handbooks and articles. However, the values reported by the Merck Index and the Lange`s Handbook of Chemistry compared well with the authors` values. TNT solubility dropped rapidly as the pH increased. Three unknown HPLC peaks were observed at high pH, indicating a possibility of forming unknown transformation products. Both reference and field neat TNT solubility agreed well. A semiempirical solubility correlation was developed to predict the solubility of TNT at a temperature range from 6 C to 42 C.

  15. BIOTRANSFORMATION OF 2,4,6-TRINITROTOLUENE (TNT) BY A PLANT-ASSOCIATED FUNGUS FUSARIUM OXYSPORUM

    EPA Science Inventory

    The capability of a plant-associated fungus, Fusarium oxyvorum, to transform TNT in liquid cultures was investigated. TNT was transformed into 2-amino-4, 6-dinitrotoluene (2-A-DNT), 4-amino-2, 6-dinitrotoluene (4-A- DNT), and 2, 4-diamino-6-nitrotoluene (2, 4-DAT) via 2- and 4-hy...

  16. Toxicological studies on 2,4,6-tribromoanisole.

    PubMed

    Koschier, F; Gallo, M A; Feng, X; Baxter, G E; Preston, R; Stevens, K; Powers, W

    2011-09-01

    TBA, or 2,4,6-tribromoanisole, is a musty-smelling metabolite of 2,4,6-tribromophenol that is used as a flame retardant and an antifungal agent for wooden pallets and packaging materials. The compound can impart its peculiar, often offensive, odor on product packaging to the concern of consumers for the safety of the package contents. These studies were conducted to evaluate the safety of TBA to humans ingesting products tainted with TBA. In addition to the 28-day oral study, a bacterial reverse mutation study was conducted, and confirmed that TBA was not mutagenic. To evaluate oral safety, TBA was evaluated in single dose and 5-day and 4-week repeated dose oral toxicity studies in rats. The test article, administered in single gavage doses of 2000, 5000 and 7500 mg/kg body weight (bw), in 5 daily repeated doses of 1000, 2000 or 3000 mg/kg bw/day or in 28 daily oral gavage doses of 0 001, 0.01, 100, and 1000 mg/kg bw/day did not result in any deaths. Also, the single and repeat dose studies resulted in no significant differences between control and treated groups on body weight gain, food consumption, clinical observations, blood biochemical values, and hematology findings. Treatment-related adverse findings were only detected in male rats during repeated dose studies and were associated with high plasma concentrations of TBA. The test article-related finding of hyaline droplets in the cortical tubular epithelium of kidneys was associated with increases in α(2 μ)-globulin content in the kidneys as indicated by the intensity of immunohistochemical staining. These findings were correlated with an increased weight of kidneys in males administered 1000mg/kgbw/day for 28days. Chemical induction of hyaline droplets containing α(2μ)-globulin in the renal proximal tubule is a process unique to the male rat and is not relevant for human risk assessment. Findings of increased liver weight with minimal centrilobular to diffuse hepatocellular hypertrophy in males treated

  17. Hydrogen-bonded supramolecular motifs in 2-amino-4,6-dimethoxypyrimidinium 4-hydroxybenzoate monohydrate, 2-amino-4,6-dimethoxypyrimidinium 6-carboxypyridine-2-carboxylate monohydrate and 2-amino-4,6-dimethoxypyrimidinium hydrogen (2R,3R)-tartrate 2-amino-4,6-dimethoxypyrimidine.

    PubMed

    Thanigaimani, Kaliyaperumal; Muthiah, Packianathan Thomas; Lynch, Daniel E

    2007-05-01

    In the crystal structures of the title compounds, C(6)H(10)N(3)O(2)+.C(7)H(5)O(3)-.H2O, (I), C(6)H(10)N(3)O(2)+.C(7)H(4)NO(4)-.H2O, (II), and C(6)H(10)N(3)O(2)+.C(4)H(5)O(6)-.C(6)H(9)N(3)O(2), (III), the 2-amino-4,6-dimethoxypyrimidinium cation [abbreviated as (MeO)2-Hampy+] interacts with the carboxylate group of the corresponding anion through a pair of nearly parallel N-H...O hydrogen bonds to form R(2)(2)(8) ring motifs. In (I), the (MeO)2-Hampy+ cation is centrosymmetrically paired through a pair of N-H...N hydrogen bonds involving the 2-amino group and a ring N atom forming an R(2)(2)(8) motif. In (II), inversion-related R(2)(2)(8) motifs (amino-pyrimidine-carboxylate motifs) are further bridged by N-H...O hydrogen bonds on either side forming a DDAA array of quadruple hydrogen bonds. This array is extended further on either side by O(water)-H...O(methoxy) hydrogen bonds, resulting in an array of six hydrogen bonds (ADDAAD). The water molecule plays a pivotal role, and five hydrogen-bonded fused rings are formed around the water molecule. In (III), the carboxy group of the tartrate anion interacts with the ring N atom and 2-amino group of the neutral (MeO)2-ampy molecule through N-H...O and O-H...N hydrogen bonds. There is also an intramolecular O-H...O hydrogen bond in the tartrate anion. In all three crystal structures, C-H...O hydrogen bonds are observed. PMID:17478916

  18. Rietveld refinement, electronic structure and ionic conductivity of Sr4La6(SiO4)6F2 and Sr4La6(SiO4)6O ceramics

    NASA Astrophysics Data System (ADS)

    Boughzala, Khaled; Debbichi, Mourad; Njema, Hela; Bouzouita, Khaled

    2016-07-01

    In this paper, we report the effect of the tunnel anions on the ionic conductivity of Strontium-Lanthanum silicate apatites. The Sr4La6(SiO4)6F2 and Sr4La6(SiO4)6O ceramics were prepared by the solid state reaction method. X-ray diffraction, NMR spectroscopy and Raman measurements were performed to investigate the crystal structure and vibrational active modes. Moreover, the electronic structures of the crystals were evaluated by the first-principles quantum mechanical calculation based on the density functional theory. Finally, the ionic conductivity was studied according to the complex impedance method.

  19. Intramolecular cycloaddition in 6,6-spiroepoxycyclohexa-2,4-dienone: simple aromatics to (+/-)-platencin.

    PubMed

    Singh, Vishwakarma; Sahu, Bharat Chandra; Bansal, Varsha; Mobin, Shaikh M

    2010-10-01

    A formal total synthesis of platencin from a simple aromatic precursor is described. Transformation of the aromatic compound into reactive spiroepoxycyclohexa-2,4-dienone and intramolecular cycloaddition are the key features of our methodology. 2-Hydroxymethyl-6-(3-hydroxy-hex-5-enyl)-phenol was oxidized with NaIO(4) to give a dimer that, upon a retro-Diels-Alder reaction, generated the spiroepoxycyclohexa-2,4-dienone that underwent intramolecular Diels-Alder reaction to give a tricyclic adduct having a core structure of platencin and appropriately disposed functional groups in a single step. Reduction of the double bond present in the ethano-bridge, manipulation of the oxirane ring and introduction of a double bond in the six-membered ring furnished a tricyclic intermediate which has already been converted into platencin. PMID:20683538

  20. A Novel Uranyl Sulfate Cluster in the Structure of Na 6(UO 2)(SO 4) 4(H 2O) 2

    NASA Astrophysics Data System (ADS)

    Hayden, Leslie A.; Burns, Peter C.

    2002-01-01

    The sodium uranyl sulfate hydrate, Na6(UO2)(SO4)4(H2O)2, has been synthesized and the crystal structure has been determined by single-crystal X-ray diffraction. The structure crystallizes in space group Poverline1, a=5.5503(5), b=11.2456(9), and c=14.256(1) Å, α=91.483(2), β=92.583(2), and γ=97.588(2)°, V=880.6(2) Å3, Z=2, and has been refined on the basis of F2 for all unique data collected with monochromatic MoKα X-radiation and a CCD-based detector to an agreement factor (R1) of 3.38%, calculated using 5617 unique observed reflections (∣Fo∣≥4σF). The structure contains a novel uranyl sulfate cluster with composition [(UO2)(SO4)4]6- that is composed of a uranyl pentagonal bipyramid and four sulfate tetrahedra. Three sulfate tetrahedra are linked to the uranyl pentagonal bipyramid by the sharing of vertices, and the other shares an equatorial edge of the uranyl pentagonal bipyramid. This is the second structure known to involve the sharing of an edge of a uranyl polyhedron with a tetrahedron containing a hexavalent cation. The uranyl sulfate clusters are linked through bonds to Na cations, and by H bonding.

  1. Biological Degradation of 2,4,6-Trinitrotoluene

    PubMed Central

    Esteve-Núñez, Abraham; Caballero, Antonio; Ramos, Juan L.

    2001-01-01

    Nitroaromatic compounds are xenobiotics that have found multiple applications in the synthesis of foams, pharmaceuticals, pesticides, and explosives. These compounds are toxic and recalcitrant and are degraded relatively slowly in the environment by microorganisms. 2,4,6-Trinitrotoluene (TNT) is the most widely used nitroaromatic compound. Certain strains of Pseudomonas and fungi can use TNT as a nitrogen source through the removal of nitrogen as nitrite from TNT under aerobic conditions and the further reduction of the released nitrite to ammonium, which is incorporated into carbon skeletons. Phanerochaete chrysosporium and other fungi mineralize TNT under ligninolytic conditions by converting it into reduced TNT intermediates, which are excreted to the external milieu, where they are substrates for ligninolytic enzymes. Most if not all aerobic microorganisms reduce TNT to the corresponding amino derivatives via the formation of nitroso and hydroxylamine intermediates. Condensation of the latter compounds yields highly recalcitrant azoxytetranitrotoluenes. Anaerobic microorganisms can also degrade TNT through different pathways. One pathway, found in Desulfovibrio and Clostridium, involves reduction of TNT to triaminotoluene; subsequent steps are still not known. Some Clostridium species may reduce TNT to hydroxylaminodinitrotoluenes, which are then further metabolized. Another pathway has been described in Pseudomonas sp. strain JLR11 and involves nitrite release and further reduction to ammonium, with almost 85% of the N-TNT incorporated as organic N in the cells. It was recently reported that in this strain TNT can serve as a final electron acceptor in respiratory chains and that the reduction of TNT is coupled to ATP synthesis. In this review we also discuss a number of biotechnological applications of bacteria and fungi, including slurry reactors, composting, and land farming, to remove TNT from polluted soils. These treatments have been designed to achieve

  2. 4,6-Dimethyl-pyrimidin-2-amine.

    PubMed

    Fu, Wei-Wei; Liu, Yang; Huang, Geng; Zhu, Xiao-Ming

    2013-01-01

    The asymmetric unit of the title compound, C6H9N3, contains three crystallographically independent mol-ecules of similar geometry. All of the mol-ecules are almost planar, with r.m.s. deviations of 0.003, 0.016 and 0.005 Å. In the crystal, the mol-ecules are linked by N-H⋯N hydrogen bonds into zigzag ribbons parallel to the c axis, generating rings of R2(2)(8) graph-set motif. PMID:23476420

  3. (+/-)-6-tert-butyl-8-hydroxymethyl-2-phenyl-4H-1,3-benzodioxin and 2,2,2',2',6,6'-hexamethyl-8,8'-methylenebis(4H-1,3-benzodioxin).

    PubMed

    Masci, Bernardo; Levi Mortera, Stefano; Varrone, Maurizio; Thuéry, Pierre

    2002-11-01

    Two compounds containing 1,3-benzodioxin groups are reported, namely (+/-)-6-tert-butyl-8-hydroxymethyl-2-phenyl-4H-1,3-benzodioxin, C(19)H(22)O(3), (I), and 2,2,2',2',6,6'-hexamethyl-8,8'-methylenebis(4H-1,3-benzodioxin), C(23)H(28)O(4), (II). The hydroxy groups of neighbouring molecules in (I) are hydrogen bonded to each other, giving rise to double-row chains. The molecule in (II) adopts a 'butterfly' conformation, with the O atoms in distal positions. In both compounds, the dioxin rings are in distorted half-chair conformations. PMID:12415170

  4. 40 CFR 721.9527 - Bis(1,2,2,6,6-pentamethyl-4-piperidin-4-ol) ester of cy-clo-ali-phatic spiroketal.

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 40 Protection of Environment 31 2014-07-01 2014-07-01 false Bis(1,2,2,6,6-pentamethyl-4-piperidin-4-ol) ester of cy-clo-ali-phatic spiroketal. 721.9527 Section 721.9527 Protection of Environment...-piperidin-4-ol) ester of cy-clo-ali-phatic spiroketal. (a) Chemical substance and significant new...

  5. 40 CFR 721.9527 - Bis(1,2,2,6,6-pentamethyl-4-piperidin-4-ol) ester of cy-clo-ali-phatic spiroketal.

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 40 Protection of Environment 32 2013-07-01 2013-07-01 false Bis(1,2,2,6,6-pentamethyl-4-piperidin-4-ol) ester of cy-clo-ali-phatic spiroketal. 721.9527 Section 721.9527 Protection of Environment...-piperidin-4-ol) ester of cy-clo-ali-phatic spiroketal. (a) Chemical substance and significant new...

  6. 40 CFR 721.9527 - Bis(1,2,2,6,6-pentamethyl-4-piperidin-4-ol) ester of cy-clo-ali-phatic spiroketal.

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... 40 Protection of Environment 31 2011-07-01 2011-07-01 false Bis(1,2,2,6,6-pentamethyl-4-piperidin-4-ol) ester of cy-clo-ali-phatic spiroketal. 721.9527 Section 721.9527 Protection of Environment...-piperidin-4-ol) ester of cy-clo-ali-phatic spiroketal. (a) Chemical substance and significant new...

  7. 40 CFR 721.9527 - Bis(1,2,2,6,6-pentamethyl-4-piperidin-4-ol) ester of cy-clo-ali-phatic spiroketal.

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... 40 Protection of Environment 32 2012-07-01 2012-07-01 false Bis(1,2,2,6,6-pentamethyl-4-piperidin-4-ol) ester of cy-clo-ali-phatic spiroketal. 721.9527 Section 721.9527 Protection of Environment...-piperidin-4-ol) ester of cy-clo-ali-phatic spiroketal. (a) Chemical substance and significant new...

  8. 40 CFR 721.9527 - Bis(1,2,2,6,6-pentamethyl-4-piperidin-4-ol) ester of cy-clo-ali-phatic spiroketal.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 40 Protection of Environment 30 2010-07-01 2010-07-01 false Bis(1,2,2,6,6-pentamethyl-4-piperidin-4-ol) ester of cy-clo-ali-phatic spiroketal. 721.9527 Section 721.9527 Protection of Environment...-piperidin-4-ol) ester of cy-clo-ali-phatic spiroketal. (a) Chemical substance and significant new...

  9. Polyimides based on 4,4'-bis (4-aminophenoxy)-2,2'or 2,2', 6,6'-substituted biphenyl

    NASA Technical Reports Server (NTRS)

    Chuang, Chun-Hua K. (Inventor)

    1999-01-01

    This invention relates the novel diamines, the polyimide oligomers and the polyimides derived therefrom and to the method of preparing the diamines, oligomers and the polyimides. The thermoplastic polyimides derived from the aromatic diamines of this invention are characterized as having a high glass transition temperature, good mechanical properties and improved processability in the manufacture of adhesives, electronic and composite materials for use in the automotive and aerospace industry. The distinction of the novel aromatic diamines of this invention is the 2,2',6,6'-substituted biphenyl radicals which exhibit noncoplanar conformation that enhances the solubility of the diamine as well as the processability of the polyimides, while retaining a realatively high glass transition temperature and improved mechanical properties at useful temperature ranges.

  10. Aromatic Diamines and Polyimides Based on 4,4'-Bis-(4-Aminophenoxy)-2,2' or 2,2',6,6'- Substituted Biphenyl

    NASA Technical Reports Server (NTRS)

    Chuang, Chun-Hua K. (Inventor)

    2000-01-01

    This invention relates the novel diamines. the polyimide oligomers and the polyimides derived therefrom and to the method of preparing the diamines, oligomers and the polyimides. The thermoplastic polyimides derived from the aromatic diamines of this invention are characterized as having a high glass transition temperature. good mechanical properties and improved processability in the manufacture of adhesives. electronic and composite materials for use in the automotive and aerospace industry. The distinction of the novel aromatic diamines of this invention is the 2.2',6.6substituted biphenyl radicals which exhibit noncoplanar conformation that enhances the solubility of the diamine as well as the processability of the polyimides. while retaining a relatively high glass transition temperature and improved mechanical properties at useful temperature ranges.

  11. 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...

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

    NASA Astrophysics Data System (ADS)

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

    2016-02-01

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

  13. 5-(4-Fluoro-benzyl-idene)-2,2-dimethyl-1,3-dioxane-4,6-dione.

    PubMed

    Zeng, Wu-Lan

    2010-01-01

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

  14. Dynamically Complex [6+4] and [4+2] Cycloadditions in the Biosynthesis of Spinosyn A.

    PubMed

    Patel, Ashay; Chen, Zhuo; Yang, Zhongyue; Gutiérrez, Osvaldo; Liu, Hung-Wen; Houk, K N; Singleton, Daniel A

    2016-03-23

    SpnF, an enzyme involved in the biosynthesis of spinosyn A, catalyzes a transannular Diels-Alder reaction. Quantum mechanical computations and dynamic simulations now show that this cycloaddition is not well described as either a concerted or stepwise process, and dynamical effects influence the identity and timing of bond formation. The transition state for the reaction is ambimodal and leads directly to both the observed Diels-Alder and an unobserved [6+4] cycloadduct. The potential energy surface bifurcates and the cycloadditions occur by dynamically stepwise modes featuring an "entropic intermediate". A rapid Cope rearrangement converts the [6+4] adduct into the observed [4+2] adduct. Control of nonstatistical dynamical effects may serve as another way by which enzymes control reactions. PMID:26909570

  15. Escherichia coli bioreporters for the detection of 2,4-dinitrotoluene and 2,4,6-trinitrotoluene.

    PubMed

    Yagur-Kroll, Sharon; Lalush, Chaim; Rosen, Rachel; Bachar, Neta; Moskovitz, Yaara; Belkin, Shimshon

    2014-01-01

    The primary explosive found in most land mines, 2,4,6-trinitrotoluene (2,4,6-TNT), is often accompanied by 2,4-dinitrotoluene (2,4-DNT) and 1,3-dinitrobenzene (1,3-DNB) impurities. The latter two compounds, being more volatile, have been reported to slowly leak through land mine covers and permeate the soil under which they are located, thus serving as potential indicators for buried land mines. We report on the construction of genetically engineered Escherichia coli bioreporter strains for the detection of these compounds, based on a genetic fusion between two gene promoters, yqjF and ybiJ, to either the green fluorescent protein gene GFPmut2 or to Photorhabdus luminescens bioluminescence luxCDABE genes. These two gene promoters were identified by exposing to 2,4-DNT a comprehensive library of about 2,000 E. coli reporter strains, each harboring a different E. coli gene promoter controlling a fluorescent protein reporter gene. Both reporter strains detected 2,4-DNT in an aqueous solution as well as in vapor form or when buried in soil. Performance of the yqjF-based sensor was significantly improved in terms of detection threshold, response time, and signal intensity, following two rounds of random mutagenesis in the promoter region. Both yqjF-based and ybiJ-based reporters were also induced by 2,4,6-TNT and 1,3-DNB. It was further demonstrated that both 2,4,6-TNT and 2,4-DNT are metabolized by E. coli and that the actual induction of both yqjF and ybiJ is caused by yet unidentified degradation products. This is the first demonstration of an E. coli whole-cell sensor strain for 2,4-DNT and 2,4,6-TNT, constructed using its own endogenous sensing elements. PMID:23615740

  16. Thiazolo[5,4-d]thiazole-2,5-dicarboxylic acid, C 6H 2N 2O 4S 2, and its coordination polymers

    NASA Astrophysics Data System (ADS)

    Aprea, Alessia; Colombo, Valentina; Galli, Simona; Masciocchi, Norberto; Maspero, Angelo; Palmisano, Giovanni

    2010-05-01

    Thiazolo[5,4-d]thiazole-2,5-dicarboxylic acid, C 6H 2N 2O 4S 2, was isolated as a polycrystalline material, and its crystal structure was determined by ab-initio X-ray powder diffraction (XRPD) methods. This species, upon deprotonation, was subsequently used in preparing the new coordination polymers Ag 2(C 6N 2O 4S 2), Mn(C 6N 2O 4S 2)(H 2O) 2, Co(C 6N 2O 4S 2)(H 2O) 2, Cu(C 6N 2O 4S 2)(H 2O) and Zn(C 6N 2O 4S 2)(H 2O) 2, fully characterized by analytical, thermal and XRPD structural methods - including in situ thermodiffractometry and simultaneous TGA and DSC. In the first-row transition metal derivatives, the [C 6N 2O 4S 2] 2- anion systematically prefers the N, O-chelating, vs. the expected O, O'-bridging, coordination mode, not allowing the formation of porous 3D frameworks. Indeed, these species are dense 1D coordination polymers. At variance, the silver derivative possesses a complex, dense 3D framework, due to the presence of μ 6-[C 6N 2O 4S 2] 2- ligands showing two μ 2-bridging carboxylates and two monohapto N-donor sites. When dehydration is viable, materials of E n(C 6N 2O 4S 2) formulation are irreversibly recovered ( n = 1 for E = Mn, Co, Zn, Cu; n = 2, for E = H).

  17. Mixed triorganobismuthines RAr2Bi [Ar = C6F5, 2,4,6-(C6F5)3C6H2] and hypervalent racemic Bi-chiral diorganobismuth(iii) bromides RArBiBr (Ar = C6F5, Mes, Ph) with the ligand R = 2-(Me2NCH2)C6H4. Influences of the organic substituent.

    PubMed

    Olaru, Marian; Nema, Mihai G; Soran, Albert; Breunig, Hans J; Silvestru, Cristian

    2016-06-21

    Triorganobismuthines R(C6F5)2Bi (1) and R[2,4,6-(C6F5)3C6H2]2Bi (2) [R = 2-(Me2NCH2)C6H4] were synthesized by reaction of RBiBr2 with C6F5MgBr and 2,4,6-(C6F5)3C6H2Li, respectively, in a 1 : 2 molar ratio. The Bi-chiral bromides R(C6F5)BiBr (3), R(Mes)BiBr (4), and R(Ph)BiBr (5) were obtained from RBiBr2 and C6F5MgBr, MesMgBr or PhMgBr, or from PhBiBr2 and RLi, in a 1 : 1 molar ratio. The molecular structures of 1-5 were determined by single-crystal X-ray diffraction and are discussed taking into account the chirality of the species. Supramolecular aspects in the solid state are presented. The solution behaviour of the title compounds, including dynamic aspects, are discussed on the basis of multinuclear ((1)H, (13)C, (19)F) NMR spectroscopy. PMID:26918248

  18. 4-(4-fluoro-3-phenoxyphenyl)-6-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile and the 6-(4-methylphenyl)- analogue.

    PubMed

    Chopra, Deepak; Mohan, T P; Vishalakshi, B; Guru Row, T N

    2006-09-01

    The crystal structures of the title compounds, viz. C24H14F2N2O2, (I), and C25H17FN2O2, (II), respectively, have been determined in order to unravel the role of an ordered F atom in generating stable supramolecular assemblies. On changing the substitution from fluorine to a methyl group, C-H...F interactions are replaced by C-H...pi interactions, revealing the importance of such weak interactions when present alongside N-H...O and C-H...O hydrogen bonds. The dihedral angle between the planes of the 4-fluorophenyl ring and the pyridine ring is 26.8 (1) degrees in (I), while that between the planes of the 4-methylphenyl and pyridine rings is 29.5 (1) degrees in (II). PMID:16954636

  19. 10 CFR 960.4-2-6 - Dissolution.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... greater than those allowable under the requirements specified in § 960.4-1. In predicting the likelihood...,000 years after closure, active dissolution, as predicted on the basis of the geologic record,...

  20. Ultrasonically assisted turning of Ti-6Al-2Sn-4Zr-6Mo

    NASA Astrophysics Data System (ADS)

    Muhammad, R.; Maurotto, A.; Roy, A.; Silberschmidt, V. V.

    2012-08-01

    Titanium alloys are widely used in the aerospace and offshore industries due to their high strength-to-weight ratio sustained at elevated temperatures, their fracture-resistance features and exceptionally good corrosion-resistance properties. However, poor thermal conductivity and high chemical affinity of these alloys to tool materials severely impair their machinability. As a result the machining processes of titanium alloys are typically characterized by low cutting feeds and speeds making production of components uneconomical. Recently, a non-conventional hybrid machining technique, namely, ultrasonically assisted turning has been shown to significantly improve the machinability of intractable alloys with a concomitant improvement in material removal rates, thus improving machining economics. In the current work, a 3D finite element model of turning of Ti-6Al-2Sn-4Zr-6Mo is developed in the commercial software, MSC Marc/Mentat. A constitutive behaviour of the workpiece material under large deformations and elevated temperatures is adequately represented by a Johnson-Cook material model. For validation of the developed numerical model, experimental tests were carried out. The numerical and experimental results were found to be in good agreement.

  1. 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

  2. 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

  3. Crystal structures of Ca(ClO4)2·4H2O and Ca(ClO4)2·6H2O.

    PubMed

    Hennings, Erik; Schmidt, Horst; Voigt, Wolfgang

    2014-12-01

    The title compounds, calcium perchlorate tetra-hydrate and calcium perchlorate hexa-hydrate, were crystallized at low temperatures according to the solid-liquid phase diagram. The structure of the tetra-hydrate consists of one Ca(2+) cation eightfold coordinated in a square-anti-prismatic fashion by four water mol-ecules and four O atoms of four perchlorate tetra-hedra, forming chains parallel to [01-1] by sharing corners of the ClO4 tetra-hedra. The structure of the hexa-hydrate contains two different Ca(2+) cations, each coordinated by six water mol-ecules and two O atoms of two perchlorate tetra-hedra, forming [Ca(H2O)6(ClO4)]2 dimers by sharing two ClO4 tetra-hedra. The dimers are arranged in sheets parallel (001) and alternate with layers of non-coordinating ClO4 tetra-hedra. O-H⋯O hydrogen bonds between the water mol-ecules as donor and ClO4 tetra-hedra and water mol-ecules as acceptor groups lead to the formation of a three-dimensional network in the two structures. Ca(ClO4)2·6H2O was refined as a two-component inversion twin, with an approximate twin component ratio of 1:1 in each of the two structures. PMID:25552974

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

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ...- - 4- ethyl]amino]- 6-fluoro-1,3,5-triazin-2-yl]amino]phenyl]azo], trisodium salt. 721.5260 Section 721...,3,6-Naphthalenetrisulfonic acid, 7- - 4- ethyl]amino]- 6-fluoro-1,3,5-triazin-2-yl]amino]phenyl]azo... substance identified as 1,3,6-Naphthalenetrisulfonic acid, 7- -4-......

  5. 40 CFR 721.5260 - 1,3,6-Naphthalenetrisulfonic acid, 7-[[2-[(aminocarbonyl)amino]- 4-[[4-[[2-[2-(ethenylsulfonyl...

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ...- - 4- ethyl]amino]- 6-fluoro-1,3,5-triazin-2-yl]amino]phenyl]azo], trisodium salt. 721.5260 Section 721...,3,6-Naphthalenetrisulfonic acid, 7- - 4- ethyl]amino]- 6-fluoro-1,3,5-triazin-2-yl]amino]phenyl]azo... substance identified as 1,3,6-Naphthalenetrisulfonic acid, 7- -4-......

  6. Crystal structures of ethyl 6-(4-methyl-phen-yl)-4-oxo-4H-chromene-2-carboxyl-ate and ethyl 6-(4-fluoro-phen-yl)-4-oxo-4H-chromene-2-carboxyl-ate.

    PubMed

    Gomes, Ligia R; Low, John Nicolson; Fernandes, Carlos; Gaspar, Alexandra; Borges, Fernanda

    2016-01-01

    The crystal structures of two chromone derivatives, viz. ethyl 6-(4-methyl-phen-yl)-4-oxo-4H-chromene-2-carboxyl-ate, C19H16O4, (1), and ethyl 6-(4-fluoro-phen-yl)-4-oxo-4H-chromene-2-carboxyl-ate C18H13FO4, (2), have been determined: (1) crystallizes with two mol-ecules in the asymmetric unit. A comparison of the dihedral angles beween the mean planes of the central chromone core with those of the substituents, an ethyl ester moiety at the 2-position and a para-substituted phenyl ring at the 6-position shows that each mol-ecule differs significantly from the others, even the two independent mol-ecules (a and b) of (1). In all three mol-ecules, the carbonyl groups of the chromone and the carboxyl-ate are trans-related. The supra-molecular structure of (1) involves only weak C-H⋯π inter-actions between H atoms of the substituent phenyl group and the phenyl group, which link mol-ecules into a chain of alternating mol-ecules a and b, and weak π-π stacking inter-actions between the chromone units. The packing in (2) involves C-H⋯O inter-actions, which form a network of two inter-secting ladders involving the carbonyl atom of the carboxyl-ate group as the acceptor for H atoms at the 7-position of the chromone ring and from an ortho-H atom of the exocyclic benzene ring. The carbonyl atom of the chromone acts as an acceptor from a meta-H atom of the exocyclic benzene ring. π-π inter-actions stack the mol-ecules by unit translation along the a axis. PMID:26870574

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

    NASA Astrophysics Data System (ADS)

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

    2011-09-01

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

  8. Systematic differences in electrochemical reduction of the structurally characterized anti-cancer platinum(IV) complexes [Pt{((p-HC6F4)NCH2)2}-(pyridine)2Cl2], [Pt{((p-HC6F4)NCH2)2}(pyridine)2(OH)2], and [Pt{((p-HC6F4)NCH2)2}(pyridine)2(OH)Cl].

    PubMed

    Guo, Si-Xuan; Mason, Dayna N; Turland, Susan A; Lawrenz, Eric T; Kelly, Lance C; Fallon, Gary D; Gatehouse, Bryan M; Bond, Alan M; Deacon, Glen B; Battle, Andrew R; Hambley, Trevor W; Rainone, Silvina; Webster, Lorraine K; Cullinane, Carleen

    2012-10-01

    The putative platinum(IV) anticancer drugs, [Pt{((R)NCH(2))(2)}(py)(2)XY] (X,Y=Cl, R=p-HC(6)F(4) (1a), C(6)F(5) (1b); X,Y=OH, R=p-HC(6)F(4) (2); X=Cl, Y=OH, R=p-HC(6)F(4) (3), py = pyridine) have been prepared by oxidation of the Pt(II) anticancer drugs [Pt{((R)NCH(2))(2)}(py)(2)] (R=p-HC(6)F(4) (4a) or C(6)F(5) (4b)) with PhICl(2) (1a,b), H(2)O(2) (2) and PhICl(2)/Bu(4)NOH (3). NMR spectroscopy and the X-ray crystal structures of 1b, 2 and 3 show that they have octahedral stereochemistry with the X,Y ligands in the trans-position. The net two electron electrochemical reduction of 1a, 2 and 3 has been studied by voltammetric, spectroelectrochemical and bulk electrolysis techniques in acetonitrile. NMR and other data reveal that reduction of 1a gives pure 4a via the elimination of both axial chloride ligands. In the case of 2, one end of the diamide ligand is protonated and the resulting -NH(p-HC(6)F(4)) group dissociated giving a [Pt{N(p-HC(6)F(4))CH(2)CH(2)NH(p-HC(6)F(4))}] arrangement, one pyridine ligand is lost and a hydroxide ion retained in the coordination sphere. Intriguingly, in the case of reduction of 3, a 50% mixture of the reduction products of pure 1a and 2 is formed. The relative ease of reduction is 1>3>2. Testing of 1a, 2 and 3 against L1210 and L1210(DDP) (DDP = cis-diamine-dichloroplatinum(II)) mouse leukaemia cells shows all to be cytotoxic with IC(50) values of 1.0-3.5 μM. 2 and 3 are active in vivo against AHDJ/PC6 tumor line when delivered in peanut oil despite being hard to reduce electrochemically, and notably are more active than 4a delivered in this medium whilst comparable with 4a delivered in saline/Tween. PMID:22921430

  9. 40 CFR 721.5740 - Phenol, 4,4′-methy-lenebis (2,6-dimethyl-.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 40 Protection of Environment 30 2010-07-01 2010-07-01 false Phenol, 4,4â²-methy-lenebis (2,6... Specific Chemical Substances § 721.5740 Phenol, 4,4′-methy-lenebis (2,6-dimethyl-. (a) Chemical substance and significant new uses subject to reporting. (1) The chemical substance identified as Phenol,...

  10. 40 CFR 721.5740 - Phenol, 4,4′-methy-lenebis (2,6-dimethyl-.

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 40 Protection of Environment 32 2013-07-01 2013-07-01 false Phenol, 4,4â²-methy-lenebis (2,6... Specific Chemical Substances § 721.5740 Phenol, 4,4′-methy-lenebis (2,6-dimethyl-. (a) Chemical substance and significant new uses subject to reporting. (1) The chemical substance identified as Phenol,...

  11. 40 CFR 721.5740 - Phenol, 4,4′-methy-lenebis (2,6-dimethyl-.

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... 40 Protection of Environment 32 2012-07-01 2012-07-01 false Phenol, 4,4â²-methy-lenebis (2,6... Specific Chemical Substances § 721.5740 Phenol, 4,4′-methy-lenebis (2,6-dimethyl-. (a) Chemical substance and significant new uses subject to reporting. (1) The chemical substance identified as Phenol,...

  12. 40 CFR 721.5740 - Phenol, 4,4′-methy-lenebis (2,6-dimethyl-.

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... 40 Protection of Environment 31 2011-07-01 2011-07-01 false Phenol, 4,4â²-methy-lenebis (2,6... Specific Chemical Substances § 721.5740 Phenol, 4,4′-methy-lenebis (2,6-dimethyl-. (a) Chemical substance and significant new uses subject to reporting. (1) The chemical substance identified as Phenol,...

  13. 40 CFR 721.5740 - Phenol, 4,4′-methy-lenebis (2,6-dimethyl-.

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 40 Protection of Environment 31 2014-07-01 2014-07-01 false Phenol, 4,4â²-methy-lenebis (2,6... Specific Chemical Substances § 721.5740 Phenol, 4,4′-methy-lenebis (2,6-dimethyl-. (a) Chemical substance and significant new uses subject to reporting. (1) The chemical substance identified as Phenol,...

  14. Synthesis and photophysical properties of 2-aryl-6,8-bis(arylethenyl)-4-methoxyquinolines.

    PubMed

    Khoza, Tebogo Ankie; Maluleka, Marole Maria; Mama, Neliswa; Mphahlele, Malose Jack

    2012-01-01

    Iodine-methanol mediated oxidative-aromatization of 2-aryl-6,8-dibromo-2,3-dihydroquinolin-4(1H)-ones afforded the corresponding 2-aryl-6,8-dibromo-4-methoxy-quinolines in high yield and purity. The isomeric 1-(2-amino-3,5-dibromophenyl)-3-aryl-2-propen-1-ones reacted with iodine in methanol afford in a single pot operation the corresponding 2-aryl-6,8-dibromo-4-methoxyquinoline (major) and 2-aryl-6,8-dibromoquinolin-4(1H)-one (minor) products that were separated in sequence by column chromatography on silica gel. Suzuki-Miyaura cross-coupling of the 6,8-dibromo-4-methoxyquinoline derivatives with excess arylvinylboronic acids afforded the corresponding 2-aryl-6,8-bis(2-arylethenyl)-4-methoxyquinolines. The absorption and fluorescence properties of these compounds were also determined. PMID:23201639

  15. 40 CFR 721.10294 - Cyclohexanol, 2,6-bis(1,1-dimethylethyl)-4-methyl-.

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ...-dimethylethyl)-4-methyl-. 721.10294 Section 721.10294 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY... Specific Chemical Substances § 721.10294 Cyclohexanol, 2,6-bis(1,1-dimethylethyl)-4-methyl-. (a) Chemical... cyclohexanol, 2,6-bis(1,1-dimethylethyl)-4-methyl- (PMN P-11-580; CAS No. 163119-16-2) is subject to...

  16. 40 CFR 721.10294 - Cyclohexanol, 2,6-bis(1,1-dimethylethyl)-4-methyl-.

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ...-dimethylethyl)-4-methyl-. 721.10294 Section 721.10294 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY... Specific Chemical Substances § 721.10294 Cyclohexanol, 2,6-bis(1,1-dimethylethyl)-4-methyl-. (a) Chemical... cyclohexanol, 2,6-bis(1,1-dimethylethyl)-4-methyl- (PMN P-11-580; CAS No. 163119-16-2) is subject to...

  17. 40 CFR 721.10294 - Cyclohexanol, 2,6-bis(1,1-dimethylethyl)-4-methyl-.

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ...-dimethylethyl)-4-methyl-. 721.10294 Section 721.10294 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY... Specific Chemical Substances § 721.10294 Cyclohexanol, 2,6-bis(1,1-dimethylethyl)-4-methyl-. (a) Chemical... cyclohexanol, 2,6-bis(1,1-dimethylethyl)-4-methyl- (PMN P-11-580; CAS No. 163119-16-2) is subject to...

  18. Synthesis of Open-Framework Iron Phosphates, [C 6N 2H 14][Fe III2F 2(HPO 4) 2(H 2PO 4) 22H 2O and [C 6N 2H 14] 2[Fe III3(OH)F 3(PO 4)(HPO 4) 2] 2·H 2O, with One- and Three-Dimensional Structures

    NASA Astrophysics Data System (ADS)

    Mahesh, S.; Green, Mark A.; Natarajan, Srinivasan

    2002-05-01

    The hydrothermal syntheses and structures of two new open-framework iron phosphates, I, [C6N2H14][FeIII2F2(HPO4)2 (H2PO4)2].2H2O, II, and [C6N2H14]2[FeIII3(OH)F3(PO4) (HPO4)2]2. H2O, are presented. The structures of both I and II consist of FeO4F2 octahedra and PO4 terahedra linked to form one- and three-dimensional structures. Both the compounds possess infinite one-dimensional chains of Fe-O/F-Fe formed by the FeO4F2 octahedra. The di-protonated DABCO cations are located in between the chains in I and within the channels in II. Whilst I possess the tancoite structure with a new chain composition, II has a three-dimensional structure similar to the gallophosphate, ULM-1. Crystal data for I: M=685.84, monoclinic, space group=C2/c (no. 15), a=7.232(2), b=20.520(7), c=13.933(4) Å, β=97.68(3)°, ν=2049.1(1) Å3, Z=4, ρcalc.=2.223 g cm-3, μ(MoKα)=1.841 mm-1, R1=0.06, wR2=0.12, S=1.17 for 163 parameters; II, M=1303.33, monoclinic, space group =C2/c (no. 15), a=18.1836(2), b=10.0126(7), c=20.0589(4) Å, β=106.08(3)°, ν=3509.0(2) Å3, Z=4, ρcalc=2.467 g cm-3, μ(MoKα)=2.830 mm-1, R1=0.034, wR2=0.081, S=1.06 for 284 parameters.

  19. Characterization of the 4-oxo-2,2,6,6-tetramethylpiperidinooxy dosimeter for in situ radiolysis electron spin resonance studies.

    PubMed

    Madden, K P

    1997-03-01

    The stable free radical 4-oxo-2,2,6,6-tetramethylpiperidinooxy (2,2,6,6-tetramethylpiperidone-N-oxyl, TEMPONE) in nitrous oxide-saturated aqueous formate solution has been shown to be a quantitative dosimeter for in situ radiolysis electron spin resonance (ESR) studies. The bleach of the TEMPONE ESR signal is proportional to the absorbed dose in steady-state radiolysis/field-modulation and in pulse radiolysis/time-resolved studies. The G value for consumption of TEMPONE in nitrogen-deoxygenated solution is 5.3 (molecules per 100 eV), while the value in nitrous oxide-saturated solution is 6.0. Measurement of the radiolytically produced yield of carbon dioxide shows that the product of reaction of carbon dioxide radical anion with TEMPONE gives the corresponding hydroxylamine. The stability of the integrated intensity of the TEMPONE ESR bleach has been evaluated in the presence and absence of oxygen and found to be stable for hours. The ESR linewidth of TEMPONE solutions irradiated under anoxic conditions was constant in the postirradiation period. However, when oxygen was added postirradiation, the oxygen-broadened ESR linewidth decreased slowly toward the width observed in anoxic media, indicating consumption of dioxygen by, with concomitant production of, diamagnetic species in solution. PMID:9052680

  20. Structural and vibrational studies of the molecular crystals formed by 2,6-diphenyl-4-(2,4,6-triphenyl-1-pyridino) phenolate with nitric and sulphuric acids

    NASA Astrophysics Data System (ADS)

    Baran, J.; Barnes, A. J.; Drozd, M.; Janczak, J.; Ratajczak, H.; limitSˈled limitzˈ, M.

    2001-12-01

    The crystal structure of 2,6-diphenyl-4-(2,4,6-triphenyl-1-pyridino) phenol-nitrate-water has been found to belong to the P2 1/ n space group of the monoclinic system, with Z=4, a=12.498(2) Å, b=19.223(4) Å, c=14.025(3) Å, and β=90.25(3)°. The 2,6-diphenyl-4-(2,4,6-triphenyl-1-pyridino) phenol-hydrogen sulphate crystal has a similar structure, with Z=4, a=13.139(3) Å, b=18.926(4) Å, c=13.406(3) Å, and β=92.68(3)°. In the nitric acid complex, two water molecules and two nitrate ions are linked by a network of hydrogen bonds, with each water molecule also accepting a hydrogen bond from the phenolic OH group and each nitrate ion additionally involved in a short C-H…O contact. Similarly in the sulphuric acid complex, two hydrogen sulphate ions form a hydrogen-bonded cyclic dimer, with each hydrogen sulphate ion also accepting a hydrogen bond from the phenolic OH group and additionally involved in a short C-H…O contact. The observed infrared and Raman spectra are in accordance with these structures.

  1. Structural Studies and Order-Disorder Phenomenon in a Series of New Quaternary Tellurates of the Type A2+M4+Te 6+O 6 and A1+2M4+Te 6+O 6

    NASA Astrophysics Data System (ADS)

    Woodward, Patrick M.; Sleight, Arthur W.; Du, Lin-Shu; Grey, Clare P.

    1999-10-01

    Five new compounds in the AxMTeO6 family were prepared and structurally characterized: Li2GeTeO6, Na2TiTeO6, Na2SnTeO6, and two forms of Na2GeTeO6. All compounds are layered structures based on various stacking arrangements of MTeO2-6 layers. The structures of BaGeTeO6 and SrGeTeO6 were also determined. The former compound was found to contain Ba2+ in trigonal prismatic coordination, in agreement with previous literature reports, while SrGeTeO6 contains Sr2+ in octahedral coordination and is not isostructural with BaGeTeO6 as was previously reported. Structural characterizations were carried out using a variety of tools, including Rietveld refinements of X-ray and neutron powder diffraction data, solid-state MAS-NMR, and Raman and infrared spectroscopy. With the exception of M=Ti4+, the MTeO2-6 layers show a high degree of order between M4+ and Te6+ cations within the layers, but the stacking faults are generally present, which results in a significant decrease in the long-range ordering of the M4+ and Te6+ cations in the third dimension. The compound K2-xNaxTiTeO6 was prepared by reacting Na2TiTeO6 and KNO3 under hydrothermal conditions at 200°C in a Teflon-lined Parr bomb. This compound adopts a pyrochlore structure with cell edge 10.18 Å. NMR measurements indicate a disordered Ti/Te distribution.

  2. Thermophysical properties of CF4/O2 and SF6/O2 gas mixtures

    NASA Astrophysics Data System (ADS)

    Damyanova, M.; Hohm, U.; Balabanova, E.; Barton, D.

    2016-03-01

    Fitting formulae are presented for the calculation of the second interaction virial coefficients, mixture viscosities and binary diffusion coefficients for CF4/O2 and SF6/O2 gas mixtures in the temperature range between 200 K and 1000 K. The data recommended are obtained from the isotropic (n-6) Lennard-Jones intermolecular interaction potentials of the pure substances by using the Hohm-Zarkova-Damyanova mixing rules. In general, a good agreement is observed between our results and the experimental and theoretical data found in the literature.

  3. Construction of monomers and chains assembled by 3d/4f metals and 4 Prime -(4-carboxyphenyl)-2,2 Prime :6 Prime ,2 Double-Prime -terpyridine

    SciTech Connect

    Yang, Juan; Hu, Rui-Xiang; Zhang, Man-Bo

    2012-12-15

    A series of transition metal and lanthanide complexes of 4 Prime -(4-carboxyphenyl)-2,2 Prime :6 Prime ,2 Double-Prime -terpyridine (HL, 1), namely [M(L){sub 2}]{center_dot}5H{sub 2}O (M=Ni, 2; Co, 3), [Zn(L){sub 2}]{sub n}{center_dot}0.5nH{sub 2}O (4) and [Ln(L){sub 3}]{sub n} (Ln=Nd, 5; Gd, 6; Er, 7) were hydrothermally synthesized and structurally characterized by single-crystal X-ray diffraction. Isomorphic compounds 2 and 3 are mononuclear molecules with two ligand chelating to the metal centers via tridentate terpyridyl, while compound 4 adopts 1D chain-like structure, in which five-coordinate zinc centers are surrounded by three ligands. Compounds 5-7 also display 1D chain-like structure, but the nine-coordinate lanthanide centers bonded by four ligands. Luminescent property indicates that compound 4 exhibits photoluminescence in the solid state at room temperature. - Graphical abstract: Six complexes of 4 Prime -(4-carboxyphenyl)-2,2 Prime :6 Prime ,2 Double-Prime -terpyridine were synthesized via assembly with transition metal and lanthanide ions, respectively. Among them, [Ni(L){sub 2}]{center_dot}5H{sub 2}O and [Co(L){sub 2}]{center_dot}5H{sub 2}O are monomers, while [Zn(L){sub 2}]{sub n}{center_dot}0.5nH{sub 2}O and [Ln(L){sub 3}]{sub n} display chain-like structures. Highlights: Black-Right-Pointing-Pointer Compounds of 4 Prime -(4-carboxyphenyl)-2,2 Prime :6 Prime ,2 Double-Prime -terpyridine were synthesized. Black-Right-Pointing-Pointer [Ni(L){sub 2}]{center_dot}5H{sub 2}O and [Co(L){sub 2}]{center_dot}5H{sub 2}O are monomers. Black-Right-Pointing-Pointer [Zn(L){sub 2}]{sub n}{center_dot}0.5nH{sub 2}O and [Ln(L){sub 3}]{sub n} display chain-like structures.

  4. Biotransformation of 2,4,6-trinitrotoluene with Phanaerochaete chrysosporium in agitated cultures at pH 4. 5

    SciTech Connect

    Hawari, J.; Halasz, A.; Beaudet, S.; Paquet, L. . Biotechnology Research Inst.); Ampleman, G.; Thiboutot, S. . Defence Research Establishment Valcartier)

    1999-07-01

    The biotransformation of 2,4,6-trinitrotoluene (TNT) by Phanerochaete chrysosporium with molasses and citric acid at pH 4.5 was studied. In less than 2 weeks, TNT disappeared completely, but mineralization did not exceed 1%. A time study revealed the presence of several intermediates, marked by the initial formation of two monohydroxylaminodinitrotoluenes (2- and 4-HADNT) followed by their successive transformation to several other products, including monoaminodinitrotoluenes (ADNT). A group of nine acylated intermediates were also detected. They included 2-N-acetylamido-4,6-dinitrotoluene and its p isomer, 2-formylamido-4,6-dinitrotoluene and its p isomer (as acylated ADNT), 4-N-acetylamino-2-amino-6-nitrotoluene and 4-N-formylamido-2-amino-6-nitrotoluene (as acetylated DANT), 4-N-acetylhydroxy-2,6-dinitrotoluene and 4-N-acetoxy-2,6-dinitrotoluene (as acetylated HADNT), and finally 4-N-acetylamido-2-hydroxylamino-6-nitrotoluene. Furthermore, a fraction of HADNTs were found to rearrange to their corresponding phenolamines, while another group dimerized to azoxytoluenes which in turn transformed to azo compounds and eventually to the corresponding hydrazo derivatives. After 30 days, all of these metabolites, except traces of 4-ADNT and the hydrazo derivatives, disappeared, but mineralization did not exceed 10% even after the incubation period was increased to 120 days.

  5. Metabolism of the stable nitroxyl radical 4-oxo-2,2,6, 6-tetramethylpiperidine-N-oxyl (TEMPONE).

    PubMed

    Kroll, C; Borchert, H H

    1999-04-01

    The formation of new metabolites of the stable nitroxyl radical 4-oxo-2,2,6,6-tetramethylpiperidine-N-oxyl (TEMPONE) inside the isolated perfused rat liver was examined. The paramagnetic 4-hydroxy derivative (TEMPOL) and the diamagnetic 1,4-dihydroxy derivative were found to be the major metabolites besides the well-known corresponding hydroxylamine of TEMPONE. No reoxidation of the hydroxyl group in the 4-position was observed. The conversion of nitroxides to the sterically hindered secondary amines remains speculative. A redox cycle of nitroxide and hydroxylamine including the secondary amines is discussed. For the first time the biotransformation of the stable nitroxyl radical TEMPONE detected by means of GC and GC-MS has been examined and new metabolites have been described, i.e. the newly discussed metabolites have to be considered for the interpretation of electron paramagnetic resonance (EPR), magnetic resonance imaging (MRI) and dynamic nuclear polarization (DNP) measurements on using the spin probe TEMPONE. PMID:10072473

  6. Vibrational spectra of Cs2Cu(SO4)2·6H2O and Cs2Cu(SeO4)2·nH2O (n = 4, 6) with a crystal structure determination of the Tutton salt Cs2Cu(SeO4)2·6H2O

    NASA Astrophysics Data System (ADS)

    Wildner, M.; Marinova, D.; Stoilova, D.

    2016-02-01

    The solubility in the three-component systems Cs2SO4-CuSO4-H2O and Cs2SeO4-CuSeO4-H2O have been studied at 25 °C. The experimental results show that double salts, Cs2Cu(SO4)2·6H2O and Cs2Cu(SeO4)2·4H2O, crystallize from the ternary solutions within large concentration ranges. Crystals of Cs2Cu(SeO4)2·6H2O were synthesized at somewhat lower temperatures (7-8 °C). The thermal dehydration of the title compounds was studied by TG, DTA and DSC methods and the respective dehydration schemes are proposed. The calculated enthalpies of dehydration (ΔHdeh) have values of: 434.2 kJ mol-1 (Cs2Cu(SeO4)2·6H2O), 280.9 kJ mol-1 (Cs2Cu(SeO4)2·4H2O), and 420.2 kJ mol-1 (the phase transition of Cs2Cu(SO4)2·6H2O into Cs2Cu(SO4)2·H2O). The crystal structure of Cs2Cu(SeO4)26H2O was determined from single crystal X-ray diffraction data. It belongs to the group of Tutton salts, crystallizing isotypic to the respective sulfate in a monoclinic structure which is characterized by isolated Cu(H2O)6 octahedra and SeO4 tetrahedra, interlinked by hydrogen bonds and [9]-coordinated Cs+ cations. Infrared spectra of the cesium copper compounds are presented and discussed with respect to both the normal modes of the tetrahedral ions and the water molecules. The analysis of the infrared spectra of the double compounds reveals that the distortion of the selenate tetrahedra in Cs2Cu(SeO4)2·4H2O is stronger than those in Cs2Cu(SeO4)2·6H2O in agreement with the structural data. Matrix-infrared spectroscopy was applied to confirm this claim - Δν3 for SO4 2 - ions matrix-isolated in Cs2Cu(SeO4)2·6H2O has a value of 35 cm-1 and that of the same ions included in Cs2Cu(SeO4)2·4H2O - 84 cm-1. This spectroscopic finding is due to the formation of strong covalent bands Cu-OSO3 on one hand, and on the other to the stronger deformation of the host SeO4 2 - tetrahedra in Cs2Cu(SeO4)2·4H2O as compared to those in Cs2Cu(SeO4)2·6H2O. The strength of the hydrogen bonds as deduced from

  7. Luminescent nitridophosphates CaP2 N4 :Eu(2+) , SrP2 N4 :Eu(2+) , BaP2 N4 :Eu(2+) , and BaSr2 P6 N12 :Eu(2.).

    PubMed

    Pucher, Florian J; Marchuk, Alexey; Schmidt, Peter J; Wiechert, Detlef; Schnick, Wolfgang

    2015-04-20

    Nitridophosphates MP2 N4 :Eu(2+) (M=Ca, Sr, Ba) and BaSr2 P6 N12 :Eu(2+) have been synthesized at elevated pressures and 1100-1300 °C starting from the corresponding azides and P3 N5 with EuCl2 as dopant. Addition of NH4 Cl as mineralizer allowed for the growth of single crystals. This led to the successful structure elucidation of a highly condensed nitridophosphate from single-crystal X-ray diffraction data (CaP2 N4 :Eu(2+) (P63 , no. 173), a=16.847(2), c=7.8592(16) Å, V=1931.7(6) Å(3) , Z=24, 2033 observed reflections, 176 refined parameters, wR2 =0.096). Upon excitation by UV light, luminescence due to parity-allowed 4f(6) ((7) F)5d(1) →4f(7) ((8) S7/2 ) transition was observed in the orange (CaP2 N4 :Eu(2+) , λmax =575 nm), green (SrP2 N4 :Eu(2+) , λmax =529 nm), and blue regions of the visible spectrum (BaSr2 P6 N12 :Eu(2+) and BaP2 N4 :Eu(2+) , λmax =450 and 460 nm, respectively). Thus, the emission wavelength decreases with increasing ionic radius of the alkaline-earth ions. The corresponding full width at half maximum values (2240-2460 cm(-1) ) are comparable to those of other known Eu(2+) -doped (oxo)nitrides emitting in the same region of the visible spectrum. Following recently described quaternary Ba3 P5 N10 Br:Eu(2+) , this investigation represents the first report on the luminescence of Eu(2+) -doped ternary nitridophosphates. Similarly to nitridosilicates and related oxonitrides, Eu(2+) -doped nitridophosphates may have the potential to be further developed into efficient light-emitting diode phosphors. PMID:25765825

  8. Antibodies specific for N6-methyladenosine react with intact snRNPs U2 and U4/U6.

    PubMed

    Bringmann, P; Lührmann, R

    1987-03-23

    Antibodies specific for N6-methyladenosine (m6A) were elicited in rabbits and used to study the accessibility in intact snRNPs of the m6A residues present in the snRNAs U2, U4 and U6. The antibody quantitatively precipitates snRNPs U2 and U4/U6 from total nucleoplasmic snRNPs U1-U6 isolated from HeLa cells, which demonstrates that the m6A residues of the respective snRNAs are not protected by snRNP proteins in the snRNP particles. While the anti-m6A IgG does not react at all with U5 RNPs lacking m6A, a significant amount of U1 RNPs was co-precipitated despite the fact that U1 RNA does not contain m6A either. Since anti-m6A IgG does not react with purified U1 RNPs and co-precipitation of U1 RNPs is dependent on the presence of U2 RNPs but not of U4/U6 RNPs, these data indicate an interaction between snRNPs U1 and U2 in vitro. The anti-m6A precipitation pattern described above was also observed with snRNPs isolation from mouse Ehrlich ascites tumor cells, indicating similar three-dimensional arrangements of snRNAs in homologous snRNP particles from different organisms. PMID:2951275

  9. Penta- and 2,4,6-tri-chlorophenol biodegradation during municipal solid waste anaerobic digestion.

    PubMed

    Limam, Intissar; Limam, Rim Driss; Mezni, Mohamed; Guenne, Angéline; Madigou, Céline; Driss, Mohamed Ridha; Bouchez, Théodore; Mazeas, Laurent

    2016-08-01

    In this study isotopic tracing using (13)C labelled pentachlorophenol (PCP) and 2,4,6-trichlorophenol (2,4,6-TCP) is proposed as a tool to distinguish the loss of PCP and 2,4,6-TCP due to biodegradation from other physical processes. This isotopic approach was applied to accurately assess in situ PCP and 2,4,6-TCP degradation under methanogenic conditions in several microcosms made up of household waste. These microcosms were incubated in anaerobic conditions at 35°C (mesophilic) and 55°C (thermophilic) without agitation. The volume of biogas produced (CH4 and CO2), was followed for a period of 130 days. At this stage of stable methanogenesis, (13)C6-PCP and (13)C6-2,4,6-TCP were introduced anaerobically in microcosms and its monitoring at mesophilic and thermophilic conditions was performed in parallel by gas chromatography mass spectrometry (GC-MS) and gas chromatography isotope-ratio mass spectrometry (GC-IRMS). This study proved the almost total dechlorination of bioavailable PCP and 2,4,6-TCP into 4-CP at 35°C. Nevertheless, high rate adsorption in particular materials of the two compounds was observed. Furthermore, Carbon-13 Nuclear Magnetic Resonance ((13)C-NMR) Spectroscopy analysis of (13)C labelled 2,4,6-TCP mesophilic incubations showed the partial mineralization of 4-CP at 35°C to acetate and then to HCO(3-). Consequently, NMR results confirm the biogas isotopic results indicating the mineralization of (13)C labelled 2,4,6-TCP into (13)C (CH4 and CO2). Concerning (13)C labelled PCP mesophilic incubations, the isotopic composition of the biogas still natural until the day 262. In contrast, no dechlorination was observed at 55°C. Thus PCP and 2,4,6-TCP were persistent in thermophilic conditions. PMID:27151678

  10. Transfer between the cesium 6 {sup 2}P{sub 1/2} and 6 {sup 2}P{sub 3/2} levels induced by collisions with H{sub 2}, HD, D{sub 2}, CH{sub 4}, C{sub 2}H{sub 6}, CF{sub 4}, and C{sub 2}F{sub 6}

    SciTech Connect

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

    2011-09-15

    The cross sections of spin-orbit energy exchange between the cesium 6 {sup 2}P{sub 1/2}{r_reversible}6 {sup 2}P{sub 3/2} states induced by collisions with N{sub 2}, H{sub 2}, HD, D{sub 2}, CH{sub 4}, C{sub 2}H{sub 6}, CF{sub 4}, and C{sub 2}F{sub 6} were obtained for pressures less than 100 Torr at room temperature by means of steady-state laser-induced fluorescence techniques. The spin-orbit energy exchange rate with N{sub 2}, H{sub 2}, HD, D{sub 2}, CH{sub 4}, C{sub 2}H{sub 6}, CF{sub 4}, and C{sub 2}F{sub 6}, have been measured as {sigma}{sub 21}(6 {sup 2}P{sub 3/2}{yields}6 {sup 2}P{sub 1/2})= 16.3, 34.1, 30.0, 22.7, 21.4, 65.6, 64.8, and 137 A{sup 2} and {sigma}{sub 12}(6 {sup 2}P{sub 1/2}{yields}6 {sup 2}P{sub 3/2})= 1.8, 4.4, 4.1, 3.0, 2.9, 13.3, 9.7, and 16.3 A{sup 2}, respectively. Correlations of the spin-orbit transfer probabilities with rotational-energy defect and vibrational-energy defect have been shown.

  11. Energetics and structure of hydroxynicotinic acids. Crystal structures of 2-, 4-, 6-hydroxynicotinic and 5-chloro-6-hydroxynicotinic acids.

    PubMed

    Santos, Rui C; Figueira, Rita M B B M; Piedade, M Fátima M; Diogo, Hermínio P; Minas da Piedade, Manuel E

    2009-10-29

    The relationship between energetics and structure in 2-, 4-, 5-, and 6-hydroxynicotinic and 5-chloro-6-hydroxynicotinic acids (2HNA, 4HNA, 5HNA, 6HNA, and 5Cl6HNA, respectively) was investigated in the solid and gaseous phases by means of a variety of experimental and computational chemistry techniques. The molecular and crystal structures of the 2HNA, 4HNA, 6HNA, and 5Cl6HNA solid forms used in this study were determined by single crystal X-ray diffraction at 293 +/- 2 K. The 2HNA, 4HNA, and 5Cl6HNA samples were monoclinic (space groups: P2(1)/n for 2HNA and P2(1)/c for 4HNA and 5Cl6HNA), and that of 6HNA was found to be triclinic (space group: P1). The 2HNA sample investigated corresponds to a new polymorphic form of this compound. The 2HNA, 4HNA, 6HNA, and 5Cl6HNA molecules crystallize as oxo tautomers exhibiting N-H and Cring=O bonds. This is also supported by the observation of bands typical of N-H and Cring=O stretching frequencies in the corresponding FT-IR spectra. The absence of these bands in the spectrum of 5HNA indicates that a hydroxy tautomer with an unprotonated N heteroatom and a Cring-OH bond is likely to be present in this case. Results of theoretical calculations carried out at the G3MP2 and CBS-QB3 levels of theory suggest that in the ideal gas phase, at 298.15 K, 2HNA favors the oxo form, 4HNA prefers the hydroxy form, and no strong dominance of one of the two tautomers exists in the case of 6HNA and 5Cl6HNA. The standard molar enthalpies of formation of 2HNA, 4HNA, 5HNA, 6HNA, and 5Cl6HNA in the crystalline state, at 298.15 K, Delta(f)H(m)(o)(cr), were determined by micro combustion calorimetry. The corresponding enthalpies of sublimation, Delta(sub)H(m)(o), were also derived from vapor pressure versus temperature measurements by the Knudsen effusion method. The obtained Delta(f)H(m)(o)(cr) and Delta(sub)H(m)(o) values led to the enthalpies of formation of 2HNA, 4HNA, 5HNA, 6HNA, and 5Cl6HNA in the gaseous phase. These were discussed together

  12. Combined toxicity of three chlorophenols 2,4-dichlorophenol, 2,4,6-trichlorophenol and pentachlorophenol to Daphnia magna.

    PubMed

    Xing, Liqun; Sun, Jie; Liu, Hongling; Yu, Hongxia

    2012-05-01

    The toxicity of single and combined mixtures of 2,4-dichlorophenol (2,4-DCP), 2,4,6-trichlorophenol (2,4,6-TCP), and pentachlorophenol (PCP) to Daphnia magna was studied. The toxicity ranking of these three single chlorophenols (CPs) to Daphnia magna was PCP > 2,4-DCP > 2,4,6-TCP. The toxic units (TU) approach was used to estimate the combined effects in experiments, the median effective concentration (EC(50)) values were 0.87-1.21 and 0.46-0.59 for binary and ternary mixtures, respectively. Response surface models of General Linear Models (R(2) > 0.90, residual deviation < 3.25) were established for all three binary mixtures. The toxicity for ternary mixtures based on the EC(50)-value and 10% effective concentration (EC(10))-value fixed mixture ratio presented a synergism. The risk based on the single CP's toxicity test may be underestimated. In addition, four approaches (concentration addition, toxicity equivalency factors, effect summation, and independent action) were used for the calculation of combined effects of the mixture. The experimental results showed that concentration addition and toxicity equivalency factor approaches were effective methods for calculation of additive effects of mixtures from binary systems of CPs; while independent action and effect summation (low simulated tail) predicted lower toxicity than experimental results. Limitations of the traditional focus on the effects of single agents were highlighted; hazard assessments ignoring the possibility of joint action of CPs will almost certainly lead to significant underestimations of risk. PMID:22618410

  13. The 1-((diorganooxyphosphonyl)-methyl)-2,4- and -2,6-diamido benzenes

    NASA Technical Reports Server (NTRS)

    Mikroyannidis, John A. (Inventor); Kourtides, Demetrius A. (Inventor)

    1989-01-01

    1-((Diorgano oxyphosphonyl) methyl)-2,4- and -2,6-dinitro and diamino benzenes are prepared by nitrating an (organophosphonyl) methyl benzene to produce the dinitro compounds which are then reduced to the diamino compounds. The organo grounds (alkyl, haloalkyl, aryl) on the phosphorus may be removed to give the free acids (HO)2P(double bond O)single bond. The diamino compounds may be polymerized with dianhydrides or diacyl halides to produce fire and flame resistant polymers which are useful in the manufacture of aircraft structures.

  14. Some 1-(diorganooxyphosphonyl)methyl-2,4- and -2,6-dinitro-benzenes

    NASA Technical Reports Server (NTRS)

    Mikroyannidis, John A. (Inventor); Kourtides, Demetrius A. (Inventor)

    1989-01-01

    1-(Diorgano oxyphosphonyl) methyl) 2,4- and 2,6-dinitro- and diamino benzenes are prepared by nitrating an (organophosphonyl)methly benzene to produce the dinitro compounds which are then reduced to the diamino compounds. The organo group (alkyl, haloalkyl, aryl) on the phosphorus may be removed to give the free acids, (HO)2P(double bond O) single bond. The diamino compounds may be polymerized with dianhydrides or diacyl halides to produce fire and flame resistant polymers which are useful in the manufacture of aircraft structures.

  15. 4,6-Dihy­droxy-4,6-dimethyl-1,3-diazinane-2-thione

    PubMed Central

    Aliyeva, Khatira N.; Maharramov, Abel M.; Allahverdiyev, Mirze A.; Gurbanov, Atash V.; Brito, Iván

    2011-01-01

    In the title compound, C6H12N2O2S, the heterocyclic ring has a sofa conformation. The mol­ecular conformation is stabilized by an intra­molecular O—H⋯O hydrogen-bond inter­action with graph-set motif S(6). In the crystal, mol­ecules are linked by O—H⋯S, N—H⋯S and N—H⋯O hydrogen-bond inter­actions, forming an extended two-dimensional framework parallel to the ac plane. PMID:22058933

  16. Transformation ability of fungi isolated from cork and grape to produce 2,4,6-trichloroanisole from 2,4,6-trichlorophenol.

    PubMed

    Maggi, L; Mazzoleni, V; Fumi, M D; Salinas, M R

    2008-03-01

    The ability of eight fungal strains to transform 2,4,6-trichlorophenol (TCP) to 2,4,6-trichloroanisole (TCA) was studied. These fungi were isolated from cork, belonging to the genera Penicillium, Aspergillus, Trichoderma and Chrysonilia, and from grapes Botrytis cinerea. All, except Chrysonilia, produced TCA when grown directly on cork in the presence of TCP, Aspergillus and Botrytis cinerea being the ones with the highest level of production. It is the first time that Botrytis cinerea, a microorganism often present on grapes and in winery environments, has been shown to transform TCP into TCA. This result can partially explain the wine cork taint before being bottled. PMID:18311620

  17. Substituent effects on the properties related to detonation performance and sensitivity for 2,2',4,4',6,6'-hexanitroazobenzene derivatives.

    PubMed

    Liu, Yan; Gong, Xuedong; Wang, Lianjun; Wang, Guixiang; Xiao, Heming

    2011-03-10

    To look for superior and safe high energy density compounds (HEDCs), 2,2',4,4',6,6'-hexanitroazobenzene (HNAB) and its -NO(2), -NH(2), -CN, -NC, -ONO(2), -N(3), or -NF(2) derivatives were studied at the B3LYP/6-31G* level of density functional theory (DFT). The isodesmic reactions were applied to calculate the heats of formation (HOFs) for these compounds. The theoretical molecular density (ρ), detonation energy (E(d)), detonation pressure (P), and detonation velocity (D), estimated using the Kamlet-Jacobs equations, showed that the detonation properties of these compounds were excellent. The effects of substituent groups on HOF, ρ, E(d), P, and D were studied. The order of contribution of the substituent groups to P and D was -NF(2) > -ONO(2) > -NO(2) > -N(3) > -NH(2). Sensitivity was evaluated using the nitro group charges, frontier orbital energies, and bond dissociation enthalpies (BDEs). The trigger bonds in the pyrolysis process for all these HNAB derivatives may be Ring-NO(2), Ring-N═N, Ring-NF(2), or O-NO(2) varying with the attachment of different substituents. BDEs of trigger bonds except those of -ONO(2) derivatives are relatively large, which means these compounds suffice the stability request of explosives. Taking both detonation properties and sensitivities into consideration, some -NF(2) and -NO(2) derivatives may be potential candidates for HEDCs. PMID:21314160

  18. 40 CFR 721.5260 - 1,3,6-Naphthalenetrisulfonic acid, 7-[[2-[(aminocarbonyl)amino]- 4-[[4-[[2-[2-(ethenylsulfonyl...

    Code of Federal Regulations, 2013 CFR

    2013-07-01

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

  19. 40 CFR 721.5260 - 1,3,6-Naphthalenetrisulfonic acid, 7-[[2-[(aminocarbonyl)amino]- 4-[[4-[[2-[2-(ethenylsulfonyl...

    Code of Federal Regulations, 2012 CFR

    2012-07-01

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

  20. 40 CFR 721.5260 - 1,3,6-Naphthalenetrisulfonic acid, 7-[[2-[(aminocarbonyl)amino]- 4-[[4-[[2-[2-(ethenylsulfonyl...

    Code of Federal Regulations, 2014 CFR

    2014-07-01

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

  1. Bioavailability of the Phenolic Antioxidant 4-Methyl-2,6-Diisobornylphenol After Oral Administration.

    PubMed

    Chernysheva, G A; Smolyakova, V I; Yanovskaya, E A; Kutchin, A V; Chukicheva, I Yu; Udut, V V; Plotnikov, M B

    2016-08-01

    We compared bioavailability of 4-methyl-2,6-diisobornylphenol after single intragastric administration to rats in a dose of 200 mg/kg in starch suspension and in almond oil. Absorption of 4-methyl-2,6-diisobornylphenol in the gastrointestinal tract after administration in almond oil was much more efficient than after administration in aqueous starch mucus. PMID:27590757

  2. 21 CFR 178.2550 - 4-Hydroxymethyl-2,6-di-tert-butylphenol.

    Code of Federal Regulations, 2013 CFR

    2013-04-01

    ... SANITIZERS Antioxidants and Stabilizers § 178.2550 4-Hydroxymethyl-2,6-di-tert-butylphenol. 4-Hydroxymethyl-2,6-di-tert-butyl-phenol may be safely used as an antioxidant in articles intended for use in contact... solidification point of 140°-141 °C. (b) The concentration of the additive and any other permitted...

  3. 21 CFR 178.2550 - 4-Hydroxymethyl-2,6-di-tert-butylphenol.

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ... SANITIZERS Antioxidants and Stabilizers § 178.2550 4-Hydroxymethyl-2,6-di-tert-butylphenol. 4-Hydroxymethyl-2,6-di-tert-butyl-phenol may be safely used as an antioxidant in articles intended for use in contact... solidification point of 140°-141 °C. (b) The concentration of the additive and any other permitted...

  4. 40 CFR 721.5725 - Phenol, 2,4-dimethyl-6-(1-methylpentadecyl)-.

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 40 Protection of Environment 31 2014-07-01 2014-07-01 false Phenol, 2,4-dimethyl-6-(1... Specific Chemical Substances § 721.5725 Phenol, 2,4-dimethyl-6-(1-methylpentadecyl)-. (a) Chemical substance and significant new uses subject to reporting. (1) The chemical substance identified as phenol,...

  5. 40 CFR 721.5725 - Phenol, 2,4-dimethyl-6-(1-methylpentadecyl)-.

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 40 Protection of Environment 32 2013-07-01 2013-07-01 false Phenol, 2,4-dimethyl-6-(1... Specific Chemical Substances § 721.5725 Phenol, 2,4-dimethyl-6-(1-methylpentadecyl)-. (a) Chemical substance and significant new uses subject to reporting. (1) The chemical substance identified as phenol,...

  6. Intrinsically radiopaque polyurethanes with chain extender 4,4'-isopropylidenebis [2-(2,6-diiodophenoxy)ethanol] for biomedical applications.

    PubMed

    Dawlee, S; Jayabalan, M

    2015-05-01

    Radiopaque polyurethanes are used for medical applications as it allows post-operative assessment of the biomaterial devices using X-ray. Inherently, radiopaque polyurethanes based on polytetramethylene glycol (PTMG), polypropylene glycol, 4,4'-methylenebis(phenyl isocyanate), and a new iodinated chain extender 4,4'-isopropylidenebis[2-(2,6-diiodophenoxy)ethanol] with flexible spacers were synthesized and characterized. The iodinated polyurethanes were clear, optically transparent, and had high molecular weights. The polyurethanes also possessed excellent radiopacity and high thermal stability. The biocompatibility of the most promising iodinated polyurethane was evaluated both in vitro (cytotoxicity evaluation by direct contact and MTT assay, using L929 mouse fibroblast cells) and in vivo (toxicology studies in rabbits and subcutaneous implantation in rats). The material was nontoxic and well tolerated by the animals. Thus, these radiopaque and transparent polyurethanes are expected to have potential for various biomedical applications. PMID:25542732

  7. Synthesis of Heteroaryl Sulfonamides from Organozinc Reagents and 2,4,6-Trichlorophenyl Chlorosulfate

    PubMed Central

    2016-01-01

    A method for the preparation of aryl and heteroaryl sulfonamides using 2,4,6-trichlorophenyl chlorosulfate (TCPC) is described. The reaction of 2-pyridylzinc reagents with TCPC resulted in 2,4,6-trichlorophenyl (TCP) pyridine-2-sulfonates, and the parent pyridine-2-sulfonate was shown to react with amines. Less electron-rich aryl- and heteroarylzinc reagents reacted with TCPC to afford sulfonyl chlorides that were converted in situ to sulfonamides. PMID:26065317

  8. 40 CFR 721.6170 - Siloxanes and silicones, Me hydrogen, reaction products with 2,2,6,6-tetramethyl-4-(2-propenyloxy...

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 40 Protection of Environment 32 2013-07-01 2013-07-01 false Siloxanes and silicones, Me hydrogen... Siloxanes and silicones, Me hydrogen, reaction products with 2,2,6,6-tetramethyl-4-(2-propenyloxy)piperdine... identified as siloxanes and silicones, Me hydrogen, reaction products with...

  9. 40 CFR 721.6170 - Siloxanes and silicones, Me hydrogen, reaction products with 2,2,6,6-tetramethyl-4-(2-propenyloxy...

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 40 Protection of Environment 31 2014-07-01 2014-07-01 false Siloxanes and silicones, Me hydrogen... Siloxanes and silicones, Me hydrogen, reaction products with 2,2,6,6-tetramethyl-4-(2-propenyloxy)piperdine... identified as siloxanes and silicones, Me hydrogen, reaction products with...

  10. 40 CFR 721.6170 - Siloxanes and silicones, Me hydrogen, reaction products with 2,2,6,6-tetramethyl-4-(2-propenyloxy...

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ..., reaction products with 2,2,6,6-tetramethyl-4-(2-propenyloxy)piperdine. 721.6170 Section 721.6170 Protection... NEW USES OF CHEMICAL SUBSTANCES Significant New Uses for Specific Chemical Substances § 721.6170 Siloxanes and silicones, Me hydrogen, reaction products with...

  11. 40 CFR 721.6170 - Siloxanes and silicones, Me hydrogen, reaction products with 2,2,6,6-tetramethyl-4-(2-propenyloxy...

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ..., reaction products with 2,2,6,6-tetramethyl-4-(2-propenyloxy)piperdine. 721.6170 Section 721.6170 Protection... NEW USES OF CHEMICAL SUBSTANCES Significant New Uses for Specific Chemical Substances § 721.6170 Siloxanes and silicones, Me hydrogen, reaction products with...

  12. 40 CFR 721.6170 - Siloxanes and silicones, Me hydrogen, reaction products with 2,2,6,6-tetramethyl-4-(2-propenyloxy...

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ..., reaction products with 2,2,6,6-tetramethyl-4-(2-propenyloxy)piperdine. 721.6170 Section 721.6170 Protection... NEW USES OF CHEMICAL SUBSTANCES Significant New Uses for Specific Chemical Substances § 721.6170 Siloxanes and silicones, Me hydrogen, reaction products with...

  13. Reactions of organyl and silyl alanes with 1,3,4,5,6-pentamethyl-2-aminoborazine.

    PubMed

    Fan, Maomin; Duesler, Eileen N; Nöth, Heinrich; Paine, Robert T

    2010-03-15

    The reactions of (Me(3)Si)(3)Al, Me(3)Al, Et(3)Al, and i-Bu(3)Al with 1,3,4,5,6-pentamethyl-2-aminoborazine have been examined. An amine alane adduct (Me(3)Si)(3)Al.NH(2)B(3)(Me)(2)N(3)Me(3) (1) and several elimination products [(Me(3)Si)(2)AlN(H)B(3)(Me)(2)N(3)Me(3)](2) (2), [(Me(3)SiAl)(4)(Me(3)SiN)(3)NH] (3), [Me(2)AlN(H) B(3)(Me)(2)N(3)Me(3)](2) (4), [Et(2)AlN(H) B(3)(Me)(2)N(3)Me(3)](2) (5), and [i-Bu(2)AlN(H) B(3)(Me)(2)N(3)Me(3)](2) (6) have been isolated. Compounds 1, 2, 4-6 have been spectroscopically characterized, and single crystal X-ray diffraction structure determinations have been completed for 1-4 and 6. The molecular chemistry provides insight into the reaction of Me(3)Al and 1,3,5-N-trimethyl-2,4,6-B-triaminoborazine that, upon pyrolysis, produces AlN/BN composite ceramic materials. PMID:20158196

  14. Toxicological characterization of 2,4,6-trinitrotoluene, its transformation products, and two nitramine explosives.

    PubMed

    Neuwoehner, Judith; Schofer, Andrea; Erlenkaemper, Bibiane; Steinbach, Klaus; Hund-Rinke, T Kerstin; Eisentraeger, Adolf

    2007-06-01

    The soil and groundwater of former ordnance plants and their dumping sites have often been highly contaminated with the explosive 2,4,6-trinitrotoluene (2,4,6-TNT) leading to a potential hazard for humans and the environment. Further hazards can arise from metabolites of transformation, by-products of the manufacturing process, or incomplete combustion. This work examines the toxicity of polar nitro compounds relative to their parent compound 2,4,6-TNT using four different ecotoxicological bioassays (algae growth inhibition test, daphnids immobilization test, luminescence inhibition test, and cell growth inhibition test), three genotoxicological assays (umu test, NM2009 test, and SOS Chromotest), and the Ames fluctuation test for detection of mutagenicity. For this study, substances typical for certain steps of degradation/transformation of 2,4,6-TNT were chosen for investigation. This work determines that the parent compounds 2,4,6-TNT and 1,3,5-trinitrobenzene are the most toxic substances followed by 3,5-dinitrophenol, 3,5-dinitroaniline and 4-amino-2-nitrotoluene. Less toxic are the direct degradation products of 2,4,6-TNT like 2,4-dinitrotoluene, 2,6-dinitrotoluene, 2-amino-4,6-dinitrotoluene, and 4-amino-2,6-dinitrotoluene. A weak toxic potential was observed for 2,4,6-trinitrobenzoic acid, 2,4-diamino-6-nitrotoluene, 2,4-dinitrotoluene-5-sulfonic acid, and 2,6-diamino-4-nitrotoluene. Octahydro-l,3,5,7-tetranitro-l,3,5,7-tetrazocine and hexahydro-1,3,5-trinitro-l,3,5-triazine show no hint of acute toxicity. Based on the results of this study, we recommend expanding future monitoring programs of not only the parent substances but also potential metabolites based on conditions at the contaminated sites and to use bioassays as tools for estimating the toxicological potential directly by testing environmental samples. Site-specific protocols should be developed. If hazardous substances are found in relevant concentrations, action should be taken to prevent

  15. Monoclinic structure of hydroxylpyromorphite Pb10(PO4)6(OH)2 - hydroxylmimetite Pb10(AsO4)6(OH)2 solid solution series

    NASA Astrophysics Data System (ADS)

    Giera, Alicja; Manecki, Maciej; Borkiewicz, Olaf; Zelek, Sylwia; Rakovan, John; Bajda, Tomasz; Marchlewski, Tomasz

    2016-04-01

    Seven samples of hydroxyl analogues of pyromorphite-mimetite solid solutions series were synthesized from aqueous solutions at 80° C in a computer-controlled chemistate: 200 mL aqueous solutions of 0.05M Pb(NO3)2 and 0.03M KH2AsO4 and/or KH2PO4 were dosed with a 0.25 mL/min rate to a glass beaker, which initially contained 100 mL of distilled water. Constant pH of 8 was maintained using 2M KOH. The syntheses yielded homogeneous fine-grained white precipitates composition of which was close to theoretical Pb10[(PO4)6‑x(AsO4)x](OH)2, where x = 0, 1, 2, 3, 4, 5, 6. High-resolution powder X-ray diffraction data were obtained in transmission geometry at the beamline 11-BM at the Advanced Photon Source (Argonne National Laboratory in Illinois, USA). The structure Rietveld refinements based on starting parameters of either hexagonal hydroxylpyromorphite or monoclinic mimetite-M were performed using GSAS+EXPGUI software. Apatite usually crystallizes in the hexagonal crystal system with the space group P63/m. For the first time, however, the lowering of the hexagonal to monoclinic crystal symmetry was observed in the hydroxyl variety of pyromorphite-mimetite solid solution series. This is indicated by better fitting of the modeled monoclinic structure to the experimental data. The same is not the case for analogous calcium hydroxylapatite series Ca5(PO4)3OH - Ca5(AsO4)3OH (Lee et al. 2009). Systematical linear increase of unit cell parameters is observed with As substitution from a=9.88, b=19.75, and c=7.43 for Pb10(PO4)6(OH)2 to a=10.23, b=20.32, and c=7.51 for Pb10(AsO4)6(OH)2. A strong pseudohexagonal character (γ ≈ 120° and b ≈ 2a) of the analyzed monoclinic phases was established. This work is partially funded by AGH research grant no 11.11.140.319 and partially by Polish NCN grant No 2011/01/M/ST10/06999. Lee Y.J., Stephens P.W., Tang Y., Li W., Philips B.L., Parise J.B., Reeder R.J., 2009. Arsenate substitution in hydroxylapatite: Structural characterization

  16. Synthesis, Radioiodination and Biodistribution Evaluation of 5-(2-amimo-4-styryl pyrimidine-4-yl)-4-methoxybenzofuran-6-ol

    PubMed Central

    Labib, Atteyat A.

    2013-01-01

    This study describes the organic synthesis of 5-(2-amimo-4-styryl pyrimidine-4-yl)-4-methoxy benzofuran-6-ol (SPBF) as an example of a benzofuran derivative used as a new series of amyloid imaging agents. These benzofuran derivatives may be useful amyloid imaging agents for detecting B-amyloid plagues in the brain of Alzheimer’s disease. The precursor is 1-[6-hydroxy-4-methoxybenzofuran-5-yl]-phenyl butadiene ketone, which react with guanidine hydrochloride. The purification process was done via crystallization using solvent ethanol. The overall yield was 75% and the structure of the synthesized compound was confirmed by correct analytical and spectral data. Also, The synthesized compound was labeled with radioactive iodine -125 via electrophilic substitution reaction, in the presence of iodogen as an oxidizing agent, the labeling process was carried out at 95°C for 20min. The radiochemical yield was determined by using a thin layer chromatography and the yield was equal to 80%. Preliminary an in-vivo study examined normal mice after intravenous injection through the tail vein and the data showed the labeling compound was quickly cleared from most body organs. The radioiodinated compound showed high brain uptake. The results of this study suggest that radioiodinated (SPBF) may be useful as a brain imaging agents. PMID:27408840

  17. Biological monitoring of isocyanates and related amines. IV. 2,4- and 2,6-toluenediamine in hydrolysed plasma and urine after test-chamber exposure of humans to 2,4- and 2,6-toluene diisocyanate.

    PubMed

    Brorson, T; Skarping, G; Sangö, C

    1991-01-01

    Two men were exposed to toluene diisocyanate (TDI) atmospheres at three different air concentrations (ca. 25, 50 and 70 micrograms/m3). The TDI atmospheres were generated by a gas-phase permeation method, and the exposures were performed in an 8-m3 stainless-steel test chamber. The effective exposure period was 4 h. The isomeric composition of the air in the test chamber was 30% 2,4-TDI and 70% 2,6-TDI. The concentration of TDI in air of the test chamber was determined by an HPLC method using the 9-(N-methyl-amino-methyl)-anthracene reagent and by a continuous-monitoring filter-tape instrument. Following the hydrolysis of plasma and urine, the related amines, 2,4-toluenediamine (2,4-TDA) and 2,6-toluenediamine (2,6-TDA), were determined as pentafluoropropionic anhydride (PFPA) derivatives by capillary gas chromatography using selected ion monitoring (SIM) in the electron-impact mode. In plasma, 2,4- and 2,6-TDA showed a rapid-phase elimination half-time of ca. 2-5 h, and that for the slow phase was greater than 6 days. A connection was observed between concentrations of 2,4- and 2,6-TDI in air and the levels of 2,4- and 2,6-TDA in plasma. The cumulated amount of 2,4-TDA excreted in the urine over 24 h was ca. 15%-19% of the estimated inhaled dose of 2,4-TDI, and that of 2,6-TDA was ca. 17%-23% of the inhaled dose of 2,6-TDI. A connection was found between the cumulated (24-h) urinary excretion of 2,4- and 2,6-TDA and the air concentration of 2,4- and 2,6-TDI in the test chamber.(ABSTRACT TRUNCATED AT 250 WORDS) PMID:1660449

  18. Growth process of Cu2Al6B4O17 whiskers

    NASA Astrophysics Data System (ADS)

    Zhu, Chengcai; Nai, Xueying; Zhu, Donghai; Guo, Fengqin; Zhang, Yongxing; Li, Wu

    2013-01-01

    The reactions occurred and growth process in the preparation of copper aluminum borate (Cu2Al6B4O17) whiskers based on flux method (Al2(SO4)3/CuSO4/H3BO3 as raw materials, K2SO4 as flux) were investigated. The thermogravimetric and differential scanning calorimetry analysis (TG-DSC), inductively coupled plasma atomic emission spectrum analysis (ICP-AES) and X-ray diffraction analysis (XRD) results of reactants mixture quenched at various temperatures and phase diagrams of K2SO4-Al2(SO4)3 system and B2O3-Al2O3 system showed that the reaction process proceeds through three steps: the formation and decomposition of two different kinds of potassium aluminum sulfate (K3Al(SO4)3 and KAl(SO4)2); the formation of aluminum borate (Al4B2O9) and decomposition of copper sulfate (CuSO4) and boric acid (H3BO3); growth and formation of copper aluminum borate (Cu2Al6B4O17) whiskers. The scanning electron microscopy (SEM) analysis results indicated that morphology in growth of Cu2Al6B4O17 whiskers develops through three stages: nanoparticles, fan-shaped whiskers and agminate-needlelike whiskers.

  19. 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.

  20. The hydrogen bond in 2-( N,N-dimethylamino- N-oxymethyl)-4,6-dimethylophenol

    NASA Astrophysics Data System (ADS)

    Rospenk, M.; Koll, A.; Głowiak, T.; Sobczyk, L.

    1989-04-01

    The X-ray diffraction studies have been carried out on the monohydrate of 2-( N,N-dimethylamino- N-oxymethyl)-4,6-dimethylophenol ( I). The crystals are monoclinic, space group P2 1/c, with a = 21.921(6) Å, b = 5.058(2) Å, c = 11.748(3) Å; β = 113.66(4)°, V = 1193.1(4) Å 3, Z = 4. The length of the intramolecular OH⋯O hydrogen bond is 2.541(6) Å. The crystallographic data and the UV and IR absorption spectra indicate that this bond is considerably weaker than that reported previously for 2-( N,N-diethylamino- N-oxymethyl)-4,6-dichlorophenol ( II), where a quasisymmetric bridge was found.

  1. 4-Chloro-6-methyl-N-(4-methyl­phen­yl)quinolin-2-amine

    PubMed Central

    Vennila, K. N.; Prabha, K.; Manoj, M.; Prasad, K. J. Rajendra; Velmurugan, D.

    2011-01-01

    In the title compound C17H15ClN2, the dihedral angle between the quinoline ring system and the phenyl ring is 50.18 (6)°. In the crystal, mol­ecules are linked into chains running along the c axis by N—H⋯N hydrogen bonds. PMID:21523146

  2. 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...

  3. Oxidative degradation of 2,4-xylidine by photosensitization with 2,4,6-triphenylpyrylium: homogeneous and heterogeneous catalysis.

    PubMed

    Amat, Ana M; Arques, Antonio; Bossmann, Stefan H; Braun, André M; Göb, Sabine; Miranda, Miguel A; Oliveros, Esther

    2004-12-01

    The possibility of using zeolites containing the 2,4,6-triphenylpyrylium cation as photocatalysts for the degradation of pollutants has been tested on aqueous xylidine (2,4-dimethylaniline) solutions as models for contaminated wastewaters. The influence of the photocatalyst and substrate concentrations on xylidine oxidation has been investigated in homogeneous solution, by performing a series of experiments chosen according to the experimental design methodology (Doehlert uniform array). The empirical models and the corresponding response surfaces obtained from data analysis have been used for simulating and predicting degradation efficiency. The results have shown that conversion increases with increasing amounts of photocatalyst and decreasing concentration of the model pollutant. The fluorescence of 2,4,6-triphenylpyrylium was quenched by xylidine with a rate constant k(q) of 3.1x10(9)M(-1)s(-1). This result suggests a direct electron transfer between the excited pyrylium salt and xylidine. Because of the limited stability of the photocatalyst in homogeneous media, a pyrylium containing Y-zeolite has been tested for the photocatalytic oxidation of xylidine under heterogeneous conditions. The results suggest that the supported catalyst has a much improved stability and that xylidine oxidation rates remain nearly constant during the whole reaction time. An additional advantage of the pyrylium containing zeolite photocatalyst is that it can be recycled and used for further experiments. PMID:15504471

  4. Analysis of the Rotational Spectra of 2,3,4,5,6-PENTAFLUOROTOLUENE and 1-CHLORO-2,3,4,5,6-PENTAFLUOROBENZENE

    NASA Astrophysics Data System (ADS)

    Osthoff, Ashley A.; Peebles, Rebecca A.; Peebles, Sean A.; Grubbs, Garry S. Grubbs, II; Cooke, Stephen A.; Pate, Brooks H.; Neill, Justin L.; Muckle, Matt T.

    2009-06-01

    The microwave spectra of two substituted pentafluorobenzenes have been obtained. 2,3,4,5,6-Pentafluorotoluene was measured using the FTMW spectrometer at Eastern Illinois University and the chirped-pulse FTMW spectrometer at University of North Texas. The heavy atom structure has been obtained from the assigned ^{13}C transitions and is in reasonable agreement with ab initio calculations at the MP2/6-311++G(2d, 2p) level. The ground state rotational constants are A = 1036.61253(10) MHz, B = 1030.94126(10) MHz, and C = 516.92062(9) MHz, and the single dipole moment component is μ_b = 1.98(17) D. Very small splittings for many of the assigned transitions and multiple, as yet unassigned, lines were presumably due to excited torsional states of the methyl group. In a related study, the microwave spectrum of 1-chloro-2,3,4,5,6-pentafluorobenzene was obtained for both the ^{35}Cl and the ^{37}Cl isotopologues using the chirped-pulse microwave spectrometer at University of Virginia. The preliminary ground state rotational constants for this compound are A = 1028.5403(14) MHz, B = 751.8198(3) MHz and C = 434.3533(4) MHz for ^{35}Cl and A = 1028.5435(7) MHz, B = 734.4786(2) MHz and C = 428.5082(2) MHz for ^{37}Cl. Initial fits of the nuclear quadrupole coupling constants give χ_{aa} = -79.512(15) MHz, χ_{bb} = 43.593(8) MHz, χ_{cc} = 35.92(2) MHz for the ^{35}Cl species and χ_{aa} = -62.68(2) MHz, χ_{bb} = 34.38(4) MHz, χ_{cc} = 28.29(17) MHz for the ^{37}Cl species. These results will be compared with pentafluorotoluene to observe the effects on the structure of the benzene ring when substituting a chlorine atom for a methyl group.

  5. Theoretical design of energetic nitrogen-rich derivatives of 1,7-diamino-1,7-dinitrimino-2,4,6-trinitro-2,4,6-triazaheptane.

    PubMed

    Wu, Qiong; Zhu, Weihua; Xiao, Heming

    2013-08-01

    The heats of formation (HOFs), energetic properties, and thermal stability of a series of 1,7-diamino-1,7-dinitrimino-2,4,6-trinitro-2,4,6-triazaheptane derivatives with different substituents, different numbers of substituents, and different original chains are found by using the DFT-B3LYP method. The results show that -NO2 or -NH2 is an effective substituent for increasing the gas-phase HOFs of the title compounds, especially -NO2 group. As the numbers of substitutents increase, their HOFs enhance obviously. Increasing the length of original chain is helpful for improving their HOFs. The substitution of -NO2 is useful for enhancing their detonation performances and the effects of the length of original chains on detonation properties are coupled with those of the substituents. An analysis of the BDE of the weakest bonds indicates that the substitution of the -NH2 groups and replacing the -NO2 groups of N-NO2 by the -NH2 groups are favorable for improving their thermal stability, while the substitution of -NO2 and increasing the length of original chain decrease their thermal stability. Considering the detonation performance and thermal stability, seven compounds may be considered as the potential candidates of high energy density compounds. PMID:23559097

  6. Structural, spectroscopic and magnetic properties of [Cu(1-meim)4].2(PF6)

    NASA Astrophysics Data System (ADS)

    Yıldırım, Ilkay; Karabulut, Bünyamin

    2016-03-01

    [Cu(1-meim)4].2(PF6) (1-meim: 1-methylimidazole) complex has been synthesized and characterized by EPR, FT-IR, and XRD techniques. The Cu(II) complex crystallizes in the monoclinic system with the space group P21/c. EPR spectrum of [Cu(1-meim)4].2(PF6) powder has been studied at room temperature. The spin Hamiltonian parameters (g and hyperfine values) have been calculated. The results indicate the axial symmetry around the paramagnetic Cu2+ center. 2 2 The ground state wave function of Cu2+ ion has been constructed. The unpaired electron spends most of its time in dx2-y2 orbital.

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

    PubMed

    Hausmann, David; Feldmann, Claus

    2016-06-20

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

  8. Intramolecular Lewis acid-base pairs based on 4-ethynyl-2,6-lutidine.

    PubMed

    Winkelhaus, Daniel; Neumann, Beate; Stammler, Hans-Georg; Mitzel, Norbert W

    2012-08-14

    The reaction of 4-ethynyl-2,6-lutidine, (2,6-Me(2))(4-HC≡C)C(5)H(2)N (2), with B(C(6)F(5))(3) afforded the zwitterion [(2,6-Me(2))(4-(C(6)F(5))(3)BC≡C)C(5)H(2)NH] (3) via a deprotonation pathway. By treatment of 2 with the group 13 trialkyls AlMe(3), AlEt(3), GaMe(3), GaEt(3) and InMe(3), metallation of the ethynyl group afforded compounds 4-8 under extrusion of the corresponding alkane. The resulting products were characterised by elemental analyses and NMR spectroscopy. Compounds 4 and 8 were crystallized from THF and were yielded as monomers with coordinated THF molecules. The gallium compound 7 could be crystallised from benzene and was afforded as coordination polymer. The structures of these three compounds (4·THF, 7 and 8·2THF) were determined by single-crystal X-ray diffraction experiments. The aluminium compounds 4 and 5 show redistribution reaction of their substituents. PMID:22688949

  9. Phosphatidylinositol 4,5-bisphosphate (PIP2) controls magnesium gatekeeper TRPM6 activity

    PubMed Central

    Xie, Jia; Sun, Baonan; Du, Jianyang; Yang, Wenzhong; Chen, Hsiang-Chin; Overton, Jeffrey D.; Runnels, Loren W.; Yue, Lixia

    2011-01-01

    TRPM6 is crucial for human Mg2+ homeostasis as patients carrying TRPM6 mutations develop hypomagnesemia and secondary hypocalcemia (HSH). However, the activation mechanism of TRPM6 has remained unknown. Here we demonstrate that phosphatidylinositol-4,5-bisphophate (PIP2) controls TRPM6 activation and Mg2+ influx. Stimulation of PLC-coupled M1-receptors to deplete PIP2 potently inactivates TRPM6. Translocation of over-expressed 5-phosphatase to cell membrane to specifically hydrolyze PIP2 also completely inhibits TRPM6. Moreover, depolarization-induced-activation of the voltage-sensitive-phosphatase (Ci-VSP) simultaneously depletes PIP2 and inhibits TRPM6. PLC-activation induced PIP2-depletion not only inhibits TRPM6, but also abolishes TRPM6-mediated Mg2+ influx. Furthermore, neutralization of basic residues in the TRP domain leads to nonfunctional or dysfunctional mutants with reduced activity by PIP2, suggesting that they are likely to participate in interactions with PIP2. Our data indicate that PIP2 is required for TRPM6 channel function; hydrolysis of PIP2 by PLC-coupled hormones/agonists may constitute an important pathway for TRPM6 gating, and perhaps Mg2+ homeostasis. PMID:22180838

  10. 2,4,6-Trinitrotoluene reduction by carbon monoxide dehydrogenase from Clostridium thermoaceticum

    SciTech Connect

    Huang, S.; Lindahl, P.A.; Wang, C.; Bennett, G.N.; Rudolph, F.B.; Hughes, J.B.

    2000-03-01

    Purified CO dehydrogenase (CODH) from Clostridium thermoaceticum catalyzed the transformation of 2,4,6-trinitrotoluene (TNT). The intermediates and reduced products of TNT transformation were separated and appear to be identical to the compounds formed by C. acetobutylicum, namely, 2-hydroxylamino-4,6-dinitrotoluene (2 HA46DNT), 4-hydroxylamino-2,6-dinitrotoluene (4HA26DNT), 2,4-dihydroxylamino-6-nitrotoluene (24DHANT), and the Bamberger rearrangement product of 2,4-dihydroxylamino-6-nitrotoluene. In the presence of saturating CO, CODH catalyzed the conversion of TNT to two monohydroxylamino derivatives (2HA46DNT and 4HA26DNT), with 4HA26DNT as the dominant isomer. These derivatives were then converted to 24DHANT, which slowly converted to the Bamberger rearrangement product. Apparent K{sub m} and k{sub cat} values of TNT reduction were 165 {+-} 43 {micro}M for TNT and 400 {+-} 94 s{sup {minus}1}, respectively. Cyanide, an inhibitor for the CO/CO{sub 2} oxidation/reduction activity of CODH, inhibited the TNT degradation activity of CODH.

  11. Antimony(III) complexes with 2-amino-4,6-dimethoxypyrimidines: Synthesis, characterization and biological evaluation.

    PubMed

    Tunç, Turgay; Karacan, Mehmet Sayım; Ertabaklar, Hatice; Sarı, Musa; Karacan, Nurcan; Büyükgüngör, Orhan

    2015-12-01

    Novel pyrimidine compound bearing disulfide bridge, 5,5'-disulfanediylbis(2-amino-4,6-dimetoxypyrimidine) (3) was synthesized by reduction of 2-amino-4,6-dimethoxy-5-thiocyanatopyrimidine for the first time, and its structure was confirmed by X-ray crystallographic analysis. Novel binuclear antimony(III) compound of (3), {Sb[5,5'-disulfanediylbis(2-amino-4,6-dimetoxypyrimidine)]Cl3}2 (4) and mononuclear antimony(III) compounds, SbL2Cl3, [L: 2-amino-5-thiol-4,6-dimethoxy pyrimidine (2) and 2-amino-5-(1H-tetrazol-5-ylthio)-4,6-dimethoxypyrimidine (6)] were synthesized and characterized with the help of elemental analysis, molecular conductivity, FT-IR, (1)H-NMR and LC-MS techniques. The geometrical structures optimized by a DFT/B3LYP/LANL2DZ method of the compounds, indicated that monomeric compounds have square pyramidal shape. Both antileishmanial activity against Leishmania tropica promastigote and glutathione reductase inhibitory activity were determined in vitro. The results showed that (3) has the best biological activity. PMID:26427018

  12. 2,2-Dimethyl-5-[(2-nitro-anilino)methyl-idene]-1,3-dioxane-4,6-dione.

    PubMed

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

    2011-05-01

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

  13. 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.

  14. Interplay of magnetic sublattices in langite Cu4(OH)6SO4 · 2H2O

    NASA Astrophysics Data System (ADS)

    Lebernegg, S.; Tsirlin, A. A.; Janson, O.; Redhammer, G. J.; Rosner, H.

    2016-03-01

    Magnetic and crystallographic properties of the mineral langite Cu4(OH)6SO{}4\\cdot 2H2O are reported. Thermodynamic measurements combined with a microscopic analysis, based on density-functional bandstructure calculations, identify a quasi-two-dimensional (2D), partially frustrated spin-1/2 lattice resulting in the low Néel temperature of {T}{{N}}≃ 5.7 K. This spin lattice splits into two parts with predominant ferro- and antiferromagnetic (AFM) exchange couplings, respectively. The former, ferromagnetic (FM) part is prone to the long-range magnetic order and saturates around 12 T, where the magnetization reaches 0.5 {μ }{{B}}/Cu. The latter, AFM part features a spin-ladder geometry and should evade long-range magnetic order. This representation is corroborated by the peculiar temperature dependence of the specific heat in the magnetically ordered state. We argue that this separation into ferro- and antiferromagnetic sublattices is generic for quantum magnets in Cu2+ oxides that combine different flavors of structural chains built of CuO4 units. To start from reliable structural data, the crystal structure of langite in the 100-280 K temperature range has been determined by single-crystal x-ray diffraction, and the hydrogen positions were refined computationally.

  15. Oxidation and embrittlement of Ti-6Al-2Sn-4Zr-2Mo alloy

    NASA Technical Reports Server (NTRS)

    Shenoy, R. N.; Unnam, J.; Clark, R.K.

    1986-01-01

    A thermogravimetric analysis monitoring study has been conducted for Ti-6Al-2Sn-4Zr-2Mo in the 593-760 C range, with a view to its total oxidation kinetics in laboratory air. In addition, tensile elongation was obtained for selected foil specimens after their exposure to simulated Space Shuttle reentry conditions. The total weight gain with time exhibited two parabolic stages separated by a transient region which is the result of a simultaneous increase in the parabolic growth rate constant for the oxide and in oxygen solubility at the oxide-metal interface. A model for the total oxidation kinetics accounting for the two individual components (oxide growth and solid solution formation) is proposed; the activation energy for oxygen diffusion in the alpha-solid solution is shown to approximate the activation energy for the degradation of tensile elongation of the alloy in its foil gage condition.

  16. White upconversion luminescence nanocrystals for the simultaneous and selective detection of 2,4,6-trinitrotoluene and 2,4,6-trinitrophenol.

    PubMed

    Ma, Yingxin; Huang, Sheng; Deng, Mingliang; Wang, Leyu

    2014-05-28

    A highly water stable and strong upconversion (UC) luminescence NaYF4@PSI-NH nanosensor for the simultaneous and selective detection of 2,4,6-trinitrotoluene (TNT) and 2,4,6-trinitrophenol (TNP) was successfully developed. Via the 980 nm near-infrared (NIR) irradiation, these nanosensors emit strong white UC luminescence with five typical emission peaks centered at 363, 455, 475, 546, and 654 nm. The UC emission at both 363 and 546 nm was quenched by the addition of TNT; however, the ratio of luminescence intensity at 363 nm to 546 nm (I363/I546) had no change with the increase of TNT concentration. Meanwhile, only violet UC emission at 363 nm was dramatically quenched via the addition of TNP, and the I363/I546 ratio is negatively proportional to the TNP concentration in the range of 0.01-4.5 μg/mL of TNP. On the other hand, the green UC emission intensity at 546 nm is in negative proportion to the concentration of TNT. Moreover, cyclohexane, toluene, and other nitroaromatics (such as 2,4-dinitrotoluene (DNT) and nitrobenzene (NB)) have no influence on the detection. Therefore, we developed a facile method for the simultaneous and selective detection of TNT and TNP in the mixture solution of nitroaromatics independent of complicated instruments and sample pretreatment. PMID:24734988

  17. Copper(II) bis [2-((E)-2-(pyrid-2-yl)ethylimino)methyl)-6-bromo-4-chlorophenolate

    SciTech Connect

    Zhang, X. L.

    2013-01-15

    A new complex CuL{sub 2} [HL = 2-((E)-(2-(pyridin-2-yl)ethylimino)methyl)-6-bromo-4-chlorophenol] was synthesized, and its structure (C{sub 28}H{sub 22}Br{sub 2}Cl{sub 2}CuN{sub 4}O{sub 2}, Mr = 740.76) was determined by single-crystal X-ray diffraction analysis. The crystal belongs to the triclinic system, space group P1{sup -}, with a = 5.157(6), b = 12.090(1), c =12.310(1) A, {alpha} = 113.962(2) Degree-Sign , {beta} = 96.7910(10) Degree-Sign , {gamma} = 90.0300(10) Degree-Sign , V = 695.4(8) A{sup 3}, Z = 1, R = 0.0481. The complex molecules are linked via the weak C-H...N hydrogen bonds, leading to the formation of one dimension (1D) chains along the a axis.

  18. 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

  19. The salts of 4-(2,4,6-triphenylpyridinium-1-yl)-phenolate with selected sulfonic acids

    NASA Astrophysics Data System (ADS)

    Wojtas, Łukasz; Pitak, Mateusz; Milart, Piotr; Stadnicka, Katarzyna

    2004-06-01

    The crystals of two new salts containing 1-(4-hydroxyphenyl)-2,4,6-triphenyl-pyridinium cations and biphenyl-4-sulfonic or 4-aminobenzenesulfonic acid counterions were determined by X-ray diffraction. 4-(2,4,6-triphenylpyridinium-1-yl)-phenolate itself is interesting because of its large negative solvatochromic effect. The salts were obtained from ethanol solution with the following chemical composition: 2C 29H 21NO·2C 12H 10O 3S·C 2H 6O ( 2) and 3C 29H 21NO·3C 6H 7NO 3S·3C 2H 6O·H 2O ( 3) as found by crystal structure analysis. Both salts crystallize in monoclinic centrosymmetric space groups ( P2 1/ c and P2 1/ n, respectively). The hydroxyl group of the cation serves in these structures as a donor for strong hydrogen bond. Symmetrically independent molecules form hydrogen bonds with different acceptors. In this work, some important aspects of the studied structures are discussed: an antiparralel arrangement of the molecules, relationships between various molecular geometrical parameters and acceptor/donor behaviour of the phenolate O -/OH substituent in different crystal (solvent) environments.

  20. Overcoming Therapeutic Resistance in HER2-Positive Breast Cancers with CDK4/6 Inhibitors.

    PubMed

    Goel, Shom; Wang, Qi; Watt, April C; Tolaney, Sara M; Dillon, Deborah A; Li, Wei; Ramm, Susanne; Palmer, Adam C; Yuzugullu, Haluk; Varadan, Vinay; Tuck, David; Harris, Lyndsay N; Wong, Kwok-Kin; Liu, X Shirley; Sicinski, Piotr; Winer, Eric P; Krop, Ian E; Zhao, Jean J

    2016-03-14

    Using transgenic mouse models, cell line-based functional studies, and clinical specimens, we show that cyclin D1/CDK4 mediate resistance to targeted therapy for HER2-positive breast cancer. This is overcome using CDK4/6 inhibitors. Inhibition of CDK4/6 not only suppresses Rb phosphorylation, but also reduces TSC2 phosphorylation and thus partially attenuates mTORC1 activity. This relieves feedback inhibition of upstream EGFR family kinases, resensitizing tumors to EGFR/HER2 blockade. Consequently, dual inhibition of EGFR/HER2 and CDK4/6 invokes a more potent suppression of TSC2 phosphorylation and hence mTORC1/S6K/S6RP activity. The suppression of both Rb and S6RP enhances G1 arrest and a phenotype resembling cellular senescence. In vivo, CDK4/6 inhibitors sensitize patient-derived xenograft tumors to HER2-targeted therapies and delay tumor recurrence in a transgenic model of HER2-positive breast cancer. PMID:26977878

  1. COMPARISON OF BIOMARKERS IN WORKERS EXPOSED TO 2,4,6-TRINITROTOLUENE

    EPA Science Inventory

    2,4,6-Trinitrotoluene (TNT) is an important occupational and environmental pollutant. In TNT-exposed humans, the notable toxic manifestations have included aplastic anemia, toxic hepatitis, cataracts, hepatomegaly, and liver cancer. Therefore, we developed methods to biomonitor w...

  2. Near ultraviolet spectroscopic studies of 2,4-diamino-6-piperidinopyrimidine-3-oxide (minoxidil) and 2,4-diamino-6-piperidinopyrimidine (desoxyminoxidil)

    NASA Astrophysics Data System (ADS)

    Thamann, Thomas J.

    The near u.v. spectra of 2,4-diamino-6-piperidinopyrimidine (desoxyminoxidil) and 2,4-diamino-6-piperidinopyrimidine-3-oxide (minoxidil) can be viewed as perturbed pyrimidine spectra. The u.v. properties of pyrimidine and a series of aminopyrimidines, specifically 2,4,6-triaminopyrimidine, are examined to obtain u.v. spectral assignments for desoxyminoxidil and minoxidil. Minoxidil and its desoxy counterpart have C s symmetry, and all π → π* absorptions are allowed 1A' ← 1A' transitions. The two lowest energy π →- π* absorptions observed in minoxidil (262 nm, 292 nm) are tentatively assigned as very mild oxygen → pyrimidine ring charge-transfer transitions. Intensity decreases in protic solvents, and the results of simple Hückel molecular orbital calculations indicate that the 292 nm transition has more charge-transfer character than the 262 nm absorption. The protonated species of desoxyminoxidil and minoxidil have very similar u.v. spectra. This is due to the lack of oxygen-related charge transfer in protonated minoxidil, and the high probability that the positive charge resides in similar environments in the minoxidil and desoxyminoxidil molecular frameworks.

  3. Inhibitory activities against rice pathogens of 8-hydroxy-2,4,6-octatriynamide from Agrocybe sp.

    PubMed

    Zheng, Yongbiao; Xu, Xiaoping; Wu, Yabin

    2016-03-01

    8-Hydroxy-2,4,6-octatriynamide, a natural polyacetylene with inhibitory activities against rice pathogens, was isolated from the liquid fermentation broth of strain Agrocybe sp. YB2005 during screening for new natural chemical agents to control rice pathogens. 8-hydroxy-2,4,6-octatriynamide was purified by consecutive chromatography over a Cl8 reversed phase silica gel, sephadex LH-20 and silica gel. The chemical structure of 8-hydroxy-2,4,6-octatriynamide was elucidated through spectroscopic analyses, including 1D- and 2D-NMR, ESI mass spectrometry and X-ray single crystal diffraction. Bioassays showed that 8-hydroxy-2,4,6-octatriynamide could significantly inhibit growth of Xanthomonas oryzae with an MIC of 53.1 μM in a 96-well plate and the growth of Rhizoctonia solani at 1.02 mM in a 24-well plate. When rice leaves were inoculated with Magnaporthe grisea and cultured in artificial nutrition liquid containing 0.34 mM 8-hydroxy-2,4,6-octatriynamide, no rice blast was observed. The present study implied that 8-hydroxy-2,4,6-octatriynamide could be a candidate agent against rice pathogens. PMID:26861586

  4. Group 11 metal chemistry of a tetradentate ligand, phenylene-1,4-diaminotetra(phosphonite), p-C6H4[N{P(OC6H4OMe-o)2}2]2.

    PubMed

    Ganesamoorthy, Chelladurai; Balakrishna, Maravanji S; Mague, Joel T

    2009-04-20

    The Cu(I), Ag(I), and Au(I) chemistry of a tetradentate ligand (phenylene-1,4-diaminotetra(phosphonite), p-C(6)H(4)[N{P(OC(6)H(4)OMe-o)(2)}(2)](2) (P(2)NPhiNP(2)) (1)) is described. The flexional conformations in 1 leads to interesting structural variations in transition-metal complexes. The reaction of 1 with 4 equiv of CuX (where X = Br and I) produce the tetranuclear complexes, [{Cu(2)(mu-X)(2)(NCCH(3))(2)}(2)(mu-P(2)NPhiNP(2))] (where X = Br (2) or X = I (3)) in quantitative yield. Treatment of 3 with an excess of pyridine, 2-(piperazin-1-yl)pyrimidine, and pyrazole yielded the tetra-substituted derivatives, [{Cu(2)(mu-I)(2)(L)(2)}(2)(mu-P(2)NPhiNP(2))] (where L = pyridine (4), 2-(piperazin-1-yl)pyrimidine (5), or pyrazole (6)). Similar reactions of 3 with 1,10-phenanthroline (phen) and 2,2'-bipyridine in a 1:2 molar ratio afford the disubstituted derivatives, [(Cu(2)(mu-I))(2)I(2)(phen)(2)(mu-P(2)NPhiNP(2))] (7) and [(Cu(2)(mu-I))(2)I(2)(bipy)(2)(mu-P(2)NPhiNP(2))] (8). The o-methoxyphenoxy substituents on phosphorus in complexes 5 and 7 adopt approximately parallel planar conformations and contain lattice solvents. The reaction of 3 with 1,4-diazabicyclo[2.2.2]octane (DABCO) in a 1:2 molar ratio in a dichloromethane-acetonitrile mixture leads to the formation of an ionic complex [N(CH(2)CH(2))(3)N(+)CH(2)Cl](2)[(Cu(2)(Cl)(I)(2))(2)(NCCH(3))(2)(mu-P(2)NPhiNP(2))](2-) (9), as a result of the chloromethylation of DABCO. Treatment of 1 with 4 equiv of AgClO(4) produces [{Ag(2)(mu-ClO(4))(2))(2)(C(4)H(8)O)(2)}(2)(mu-P(2)NPhiNP(2))] (10). Displacement of perchlorate ions in 10 by PhN{P(OC(6)H(4)OMe-o)(2)}(2) (PNP) or 2,2'-bipyridine yielded [(mu-PNP)(2)Ag(2)(mu-P(2)NPhiNP(2))Ag(2)(mu-PNP)(2)](ClO(4))(4) (11) and [{Ag(2)(bipy)(2)}(2)(mu-P(2)NPhiNP(2))](ClO(4))(4) (12), respectively. The similar reaction of 1 with 2 equiv of AgOTf, in the presence of 4,4'-bipyridine, gave a three-dimensional Ag(I) coordination polymer, [{Ag(2)(C(10)H(8)N(2))(2)(CH(3)CN)(2)}(2)(P(2

  5. 2-Amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

    PubMed

    Khan, Ashraf Y; Fathima, Nikhath; Kalashetti, Mallikarjun B; Begum, Noor Shahina; Khazi, I M

    2012-10-01

    In the title compound, C(10)H(12)N(2)S, the thio-phene ring is essentially planar (r.m.s. deviation = 0.0290 Å). The two C atoms of the cyclo-hexene ring (at positions 6 and 7) are disordered over two sets of sites in a 0.810 (5):0.190 (5) ratio. The cyclo-hexene rings in both the major and minor occupancy conformers adopt a half-chair conformation. In the crystal, there are two types of N-H⋯N inter-action. One of these results in centrosymmetric head-to-head dimers corresponding to an R(2) (2)(12) graph-set motif and the other forms a 20-membered macrocyclic ring involving six mol-ecules. PMID:23125792

  6. Synthesis and structure of [C 6H 14N 2][(UO 2) 4(HPO 4) 2(PO 4) 2(H 2O)]·H 2O: An expanded open-framework amine-bearing uranyl phosphate

    NASA Astrophysics Data System (ADS)

    Bray, Travis H.; Gorden, John D.; Albrecht-Schmitt, Thomas E.

    2008-09-01

    A new open-framework compound, [C 6H 14N 2][(UO 2) 4(HPO 4) 2(PO 4) 2(H 2O)]·H 2O, ( DUP-1) has been synthesized under mild hydrothermal conditions. The resulting structure consists of diprotonated DABCOH 22+ (C 6H 14N 22+) cations and occluded water molecules occupying the channels of a complex uranyl phosphate three-dimensional framework. The anionic lattice contains uranophane-like sheets connected by hydrated pentagonal bipyramidal UO 7 units. [C 6H 14N 2][(UO 2) 4(HPO 4) 2(PO 4) 2(H 2O)]·H 2O possesses five crystallographically unique U centers. U(VI) is present here in both six- and seven-coordinate environments. The DABCOH 22+ cations are held within the channels by hydrogen bonds to both two uranyl oxygen atoms and a μ2-O atom. Crystallographic data (193 K, Mo Kα, λ=0.71073 Å): DUP-1, monoclinic, P2 1/ n, a=7.017(1) Å, b=21.966(4) Å, c=17.619(3) Å, β=90.198(3)°, Z=4, R(F)=4.76% for 382 parameters with 6615 reflections with I>2 σ( I).

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

    PubMed

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

    2015-01-01

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

  8. 2-(4-Amino-benzene-sulfonamido)-4,6-dimethyl-pyrimidin-1-ium 2-carb-oxy-4,6-dinitro-phenolate.

    PubMed

    Smith, Graham; Wermuth, Urs D

    2013-04-01

    In the structure of the phenolate salt of the sulfa drug sulfamethazine with 3,5-dinitro-salicylic acid, C12H15N4O2S(+)·C7H3N2O7 (-), the dihedral angle between the pyrimidine and benzene rings of the cation is 59.70 (17)°. In the crystal, cation-anion hydrogen-bonding inter-actions involving pyrim-idine-carb-oxy N(+)-H⋯O and amine-carb-oxy N-H⋯O pairs give a cyclic R 2 (2)(8) motif while secondary N-H⋯O hydrogen bonds between the aniline group and both sulfone and nitro O-atom acceptors give a two-dimensional structure extending in (001). PMID:23634030

  9. Vibrational spectra and dispersion analysis of K2Ni(SeO4)2·6H2O Tutton salt single crystal doped with K2Ni(SO4)2·6H2O.

    PubMed

    Ivanovski, Vladimir; Mayerhöfer, Thomas G

    2013-10-01

    Dispersion analysis of the polarized IR reflectance spectra of K2Ni(SeO4)2·6H2O doped with K2Ni(SO4)2·6H2O has been performed. Vibrational parameters like oscillator strength, attenuation constant and frequency of the transversal phonons for the modes of Au symmetry type plus the orientation of the transition dipole moments for the modes of Bu symmetry type in the ac crystal plane have been obtained. The spectra-structure correlation of the H2O stretching vibrations show that bands appearing in the spectra for polarization of the external radiation oriented along the b axis are mainly due to the H2O stretching vibrations of one of the three crystallographically distinct sets of water molecules. The orientation of the transition dipoles of stretching vibrations of the selenate ion differ from the characteristic spectra of the sulfate analog in that no mutually perpendicular transition dipoles are found in the ac crystal plane. Water librational bands masked with the bands of the ν4(SO4(2-)) mode in the sulfate analog have now been unveiled and assigned. The ratio between the oscillator strength and the attenuation constant appears to be a helpful tool in the assignment of the sulfate stretching vibrations and water librations. The vibrational and orientational characteristics of the ν4(SeO4(2-)) modes were obtained. Тhe ν3(SO4(2-)) frequency region of the isomorphously isolated SO4(2-) ion in the K2Ni(SeO4)2·6H2O matrix was investigated in some detail. Contrary to the expected three, four bands can be identified. Three of them were assigned to ν3(SO4(2-)) based on the orientation of the transition dipole moments. On the basis of the IR, but also Raman spectra of the pure and mixed crystals, a discussion of the influence of the potential field and the hydrogen bonds with the change in the volume of the unit cell is given. PMID:23796943

  10. The Borosulfates K4 [BS4 O15 (OH)], Ba[B2 S3 O13 ], and Gd2 [B2 S6 O24 ].

    PubMed

    Gross, Peter; Kirchhain, Arno; Höppe, Henning A

    2016-03-18

    K4 [BS4 O15 (OH)], Ba[B2 S3 O13 ], and Gd2 [B2 S6 O24 ] were obtained by a new synthetic approach. The strategy involves initially synthesizing the complex acid H[B(HSO4 )4 ] which is subsequently reacted in an open system with anhydrous chlorides of K, Ba, and Gd to the respective borosulfates and a volatile molecule (HCl). Furthermore, protonated borosulfates should be accessible by appropriate stoichiometry of the starting materials, particularly in closed systems, which inhibit deprotonation of H[B(HSO4 )4 ] via condensation and dehydration. This approach led to the successful synthesis of the first divalent and trivalent metal borosulfates (Ba[B2 S3 O13 ] with band-silicate topology and Gd2 [B2 S6 O24 ] with cyclosilicate topology) and the first hydrogen borosulfate K4 [BS4 O15 (OH)]. PMID:26924507

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

    DOEpatents

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

    1997-01-01

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

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

    DOEpatents

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

    1997-05-27

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

  13. Proton relaxation and tunneling levels of NH 4+ ions in an (NH 4) 2SnBr 6, single crystal

    NASA Astrophysics Data System (ADS)

    Ingman, L. P.; Punkkinen, M.; Ylinen, E. E.; Dimitropoulos, C.

    1986-03-01

    Librational tunneling levels of NH 4+ ions in an (NH 4) 2,SnBr 6 single crystal were determined by studying the proton Zeeman relaxation. The relaxation rate speeds up when any of the tunnel frequencies vt equals nv0 ( n = 1/2, 1, 2), where v0 is the proton resonance frequency. The energy separation between the A and T levels is about 33 MHz and the splitting of the 3T manifold is 4.6 MHz or less at 20 K. The temperature dependence of the splittings was also observed.

  14. 47 CFR 25.136 - Licensing provisions for user transceivers in the 1.6/2.4 GHz, 1.5/1.6 GHz, and 2 GHz Mobile...

    Code of Federal Regulations, 2012 CFR

    2012-10-01

    ... the 1.6/2.4 GHz, 1.5/1.6 GHz, and 2 GHz Mobile Satellite Services. 25.136 Section 25.136 Telecommunication FEDERAL COMMUNICATIONS COMMISSION (CONTINUED) COMMON CARRIER SERVICES SATELLITE COMMUNICATIONS..., 1.5/1.6 GHz, and 2 GHz Mobile Satellite Services. In addition to the technical...

  15. Biotransformation of 2,4,6,8,10,12-Hexanitro-2,4,6,8,10,12-Hexaazaisowurtzitane (CL-20) by Denitrifying Pseudomonas sp. Strain FA1

    PubMed Central

    Bhushan, Bharat; Paquet, Louise; Spain, Jim C.; Hawari, Jalal

    2003-01-01

    The microbial and enzymatic degradation of a new energetic compound, 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20), is not well understood. Fundamental knowledge about the mechanism of microbial degradation of CL-20 is essential to allow the prediction of its fate in the environment. In the present study, a CL-20-degrading denitrifying strain capable of utilizing CL-20 as the sole nitrogen source, Pseudomonas sp. strain FA1, was isolated from a garden soil. Studies with intact cells showed that aerobic conditions were required for bacterial growth and that anaerobic conditions enhanced CL-20 biotransformation. An enzyme(s) involved in the initial biotransformation of CL-20 was shown to be membrane associated and NADH dependent, and its expression was up-regulated about 2.2-fold in CL-20-induced cells. The rates of CL-20 biotransformation by the resting cells and the membrane-enzyme preparation were 3.2 ± 0.1 nmol h−1 mg of cell biomass−1 and 11.5 ± 0.4 nmol h−1 mg of protein−1, respectively, under anaerobic conditions. In the membrane-enzyme-catalyzed reactions, 2.3 nitrite ions (NO2−), 1.5 molecules of nitrous oxide (N2O), and 1.7 molecules of formic acid (HCOOH) were produced per reacted CL-20 molecule. The membrane-enzyme preparation reduced nitrite to nitrous oxide under anaerobic conditions. A comparative study of native enzymes, deflavoenzymes, and a reconstituted enzyme(s) and their subsequent inhibition by diphenyliodonium revealed that biotransformation of CL-20 is catalyzed by a membrane-associated flavoenzyme. The latter catalyzed an oxygen-sensitive one-electron transfer reaction that caused initial N denitration of CL-20. PMID:12957905

  16. Transformation of 2,4,6-Trinitrotoluene by Pseudomonas pseudoalcaligenes JS52

    PubMed Central

    Fiorella, P. D.; Spain, J. C.

    1997-01-01

    Pseudomonas pseudoalcaligenes JS52 grows on nitrobenzene via partial reduction of the nitro group and enzymatic rearrangement of the resultant hydroxylamine. Cells and cell extracts of nitrobenzene-grown JS52 catalyzed the transient formation of 4-hydroxylamino-2,6-dinitrotoluene (4HADNT), 4-amino-2,6-dinitrotoluene (4ADNT), and four previously unidentified metabolites from 2,4,6-trinitrotoluene (TNT). Two of the novel metabolites were identified by liquid chromatography/mass spectrometry and (sup1)H-nuclear magnetic resonance spectroscopy as 2,4-dihydroxylamino-6-nitrotoluene (DHANT) and 2-hydroxylamino-4-amino-6-nitrotoluene (2HA4ANT). A polar yellow metabolite also accumulated during transformation of TNT by cells and cell extracts. Under anaerobic conditions, extracts of strain JS52 did not catalyze the production of the yellow metabolite or release nitrite from TNT; moreover, DHANT and 2HA4ANT accumulated under anaerobic conditions, which indicated that their further metabolism was oxygen dependent. Small amounts of nitrite were released during transformation of TNT by strain JS52. Sustained transformation of TNT by cells required nitrobenzene, which indicated that TNT transformation does not provide energy. Transformation of TNT catalyzed by enzymes in cell extracts required NADPH. Transformation experiments with (sup14)C-TNT indicated that TNT was not mineralized; however, carbon derived from TNT became associated with cells. Nitrobenzene nitroreductase purified from strain JS52 transformed TNT to DHANT via 4HADNT, which indicated that the nitroreductase could catalyze the first two steps in the transformation of TNT. The unusual ability of the nitrobenzene nitroreductase to catalyze the stoichiometric reduction of aromatic nitro compounds to the corresponding hydroxylamine provides the basis for the novel pathway for metabolism of TNT. PMID:16535610

  17. Vicarious nucleophilic substitution to prepare 1,3-diamino-2,4,6-trinitrobenzene or 1,3,5-triamino-2,4,6-trinitrobenzene

    DOEpatents

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

    1996-10-29

    The present invention relates to a process to produce 1,3-diamino-2,4,6-trinitrobenzene (DATB) or 1,3,5-triamino-2,4,6,trinitrobenzene (TATB) by: (a) reacting at ambient pressure and a temperature of between about 0 and 50 C for between about 0.1 and 24 hr, a trinitroaromatic compound of the structure shown within where X, Y, and Z are each independently selected from --H, or --NH{sub 2}, with the proviso that at least 1 or 2 of X, Y, and Z are hydrogen, with an amount effective to produce DATB or TATB, or 1,1,1-trialkylhydrazinium halide wherein alkyl is selected from methyl, ethyl, propyl or butyl and halide is selected from chloride, bromide or iodide, in the presence of a strong base selected from sodium butoxide, potassium butoxide, potassium propoxide, sodium propoxide, sodium ethoxide, potassium ethoxide, sodium methoxide, potassium methoxide, and combinations thereof; in a solvent selected from the group consisting of methanol, ethanol, propanol, butanol, dimethylsulfoxide, N-methylpyrrolidone, hexamethylphosphoramide, dimethylformide, dimethylacetamide and mixtures thereof, provided that when alcohols are present primarily DATB and picramide is formed; and (b) isolating the DATB or TATB produced. DATB and TATB are useful specialty explosives. TATB is also used for the preparation of benzenehexamine, a starting material for the synthesis of novel materials (optical imaging devices, liquid crystals, ferromagnetic compounds).

  18. Vicarious nucleophilic substitution to prepare 1,3-diamino-2,4,6-trinitrobenzene or 1,3,5-triamino-2,4,6-trinitrobenzene

    DOEpatents

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

    1996-01-01

    The present invention relates to a process to produce 1,3-diamino-2,4,6-trinitrobenzene (DATB) or 1,3,5-triamino-2,4,6,-trinitrobenzene (TATB) by: (a) reacting at ambient pressure and a temperature of between about 0.degree. and 50.degree. C. for between about 0.1 and 24 hr, a trinitroaromatic compound of structure V: ##STR1## wherein X, Y, and Z are each independently selected from --H, or --NH.sub.2, with the proviso that at least 1 or 2 of X, Y, and Z are hydrogen, with an amount effective to produce DATB or TATB of 1,1,1-trialkylhydrazinium halide wherein alkyl is selected from methyl, ethyl, propyl or butyl and halide is selected from chloride, bromide or iodide. in the presence of a strong base selected from sodium butoxide, potassium butoxide, potassium propoxide, sodium propoxide, sodium ethoxide, potassium ethoxide, sodium methoxide, potassium methoxide, and combinations thereof; in a solvent selected from the group consisting of methanol, ethanol, propanol, butanol, dimethylsulphoxide, N-methylpyrrolidone, hexamethylphosphoramide, dimethylformide, dimethylacetamide and mixtures thereof, provided that when alcohols are present primarily DATB and picramide is formed; and (b) isolating the DATB or TATB produced. DATB and TATB are useful specialty explosives. TATB is also used for the preparation of benzenehexamine, a starting material for the synthesis of novel materials (optical imaging devices, liquid crystals, ferromagnetic compounds).

  19. 4,4′,4″-Trimethyl-2,2′:6′,2″-terpyridine by Oxidative Coupling of 4-Picoline

    PubMed Central

    2015-01-01

    Alkylated terpyridine ligands are an increasingly important component of catalysis and dyes but are costly because their synthesis is challenging and often low-yielding. We report an improved method for the Pd/C-catalyzed dehydrogenative coupling of 4-picoline to form the bi- and terpyridine. The addition of MnO2 improves the yield of the reaction, making the reaction useful on a large scale (up to 200 mmol). The use of Pd(OAc)2 or Pd/C/pivalic acid leads to the selective formation of bipyridine. PMID:25343728

  20. Occurrence of earthy and musty odor compounds (geosmin, 2-methylisoborneol and 2,4,6-trichloroanisole) in biologically treated wastewater.

    PubMed

    Urase, T; Sasaki, Y

    2013-01-01

    The concentrations of earthy and musty odor compounds (2-methylisoborneol (2-MIB), geosmin and 2,4,6-trichloroanisole (TCA)) in treated wastewater were measured. Concentrations of 2,4,6-TCA (4.3-37.7 ng/L) and geosmin (3.7-42.2 ng/L) higher than their odor thresholds were detected for effluents from large-scale treatment plants. The effluent from a small-scale wastewater plant treating toilet and kitchen wastewater contained the target earthy and musty odor compounds below the odor thresholds. The ozonation applied as an advanced wastewater treatment process was considerably more effective for the removal of 2,4,6-TCA than for the removal of 2-MIB and geosmin. The measured concentrations of 2,4,6-TCA in river environments without the influence of large-scale wastewater effluents were less than the odor threshold. PMID:24225096

  1. 2,6-Diphenylthiazolo[3,2-b][1,2,4]triazoles as telomeric G-quadruplex stabilizers.

    PubMed

    El Bakali, Jamal; Klupsch, Frédérique; Guédin, Aurore; Brassart, Bertrand; Fontaine, Gaëlle; Farce, Amaury; Roussel, Pascal; Houssin, Raymond; Bernier, Jean-Luc; Chavatte, Philippe; Mergny, Jean-Louis; Riou, Jean-François; Hénichart, Jean-Pierre

    2009-07-01

    The design and synthesis of 2,6-diphenylthiazolo[3,2-b][1,2,4]triazoles characterized by a large aromatic building block bearing cationic side chains are reported. These molecules are evaluated as telomeric G-quadruplex stabilizers and for their selectivity towards duplex DNA by competition experiments. Two compounds (14a, 19) were found active with high selectivity for telomeric G-quadruplex over duplex DNA. PMID:19473838

  2. Material characterization of superplastically formed titanium (Ti-6Al-2Sn-4Zr-2Mo) sheet

    NASA Technical Reports Server (NTRS)

    Ossa, William A.; Royster, Dick M.

    1987-01-01

    The aerospace industry has focused considerable interest on the near-alpha titanium alloy Ti-6Al-2Sn-4Zr-2Mo (Ti-6242) because of both its high-temperature properties and its superplastic forming (SPF) capabilities. This paper describes current research to characterize selected mechanical properties of Ti-6242 sheet in the SPF-strained condition, both with and without heat treatment, and compares the results with those obtained on as-received material. Tensile and creep tests were conducted, and metallographic analysis was performed to show the effect of 100 to 700 percent SPF strain on titanium properties. Analysis shows that as a result of SPF processing, both tensile and yield strengths, as well as elongation, are moderately reduced. Creep tests at 800 F and 1000 F show that the SPF processed material displays superior creep resistance compared with the as-received material. A post-SPF duplex-anneal heat treatment had no beneficial effect on tensile and creep properties.

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

    NASA Astrophysics Data System (ADS)

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

    2009-12-01

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

  4. Diaquabis-(thio-cyanato-κN)bis[6-(4H-1,2,4-triazol-4-yl-κN(1))pyridin-2-amine]-cadmium.

    PubMed

    Liu, Yuan-Yuan; Yang, Pan; Ding, Bin

    2012-08-01

    In the title compound, [Cd(NCS)(2)(C(7)H(7)N(5))(2)(H(2)O)(2)], the Cd(II) cation lies on an inversion center and is coordinated by the N atoms of two thiocyanate anions, by N atoms of two 6-(4H-1,2,4-triazol-4-yl)pyridin-2-amine ligands and by the O atoms of two water molecules in a distorted N(4)O(2) octa-hedral geometry. The dihedral angle between the triazole and pyridine rings is 23.15 (12)°. In the crystal, mol-ecules are linked by N-H⋯N and O-H⋯S hydrogen bonds. Offset π-π stacking between parallel pyridine rings of adjacent mol-ecules is also observed, the centroid-centroid distance being 3.6319 (14) Å. PMID:22904754

  5. Biotransformation of 2,2',4,4'-tetrabromodiphenyl ether (BDE-47) by human liver microsomes: identification of cytochrome P450 2B6 as the major enzyme involved.

    PubMed

    Erratico, Claudio A; Szeitz, András; Bandiera, Stelvio M

    2013-05-20

    Polybrominated diphenyl ethers (PBDEs) were widely used flame retardants that have become persistent environmental pollutants. In the present study, we investigated the in vitro oxidative metabolism of 2,2',4,4'-tetrabromodiphenyl ether (BDE-47), a major PBDE detected in human tissue and environmental samples. Biotransformation of BDE-47 by pooled and individual human liver microsomes and by human recombinant cytochrome P450 (P450) enzymes was assessed using a liquid chromatography/tandem mass spectrometry-based method. Of the nine hydroxylated metabolites of BDE-47 produced by human liver microsomes, seven metabolites were identified using authentic standards. A monohydroxy-tetrabrominated and a dihydroxy-tetrabrominated metabolite remain unidentified. Kinetic analysis of the rates of metabolite formation revealed that the major metabolites were 5-hydroxy-2,2',4,4'-tetrabromodiphenyl ether (5-OH-BDE-47), 6-hydroxy-2,2',4,4'-tetrabromodiphenyl ether (6-OH-BDE-47), and possibly the unidentified monohydroxy-tetrabrominated metabolite. Among the human recombinant P450 enzymes tested, P450 2B6 was the most active enzyme in the formation of the hydroxylated metabolites of BDE-47. Moreover, the formation of all metabolites of BDE-47 by pooled human liver microsomes was inhibited by a P450 2B6-specific antibody and was highly correlated with P450 2B6-mediated activity in single donor liver microsomes indicating that P450 2B6 was the major P450 responsible for the biotransformation of BDE-47. Additional experiments involving the incubation of liver microsomes with individual monohydroxy-tetrabrominated metabolites in place of BDE-47 demonstrated that 2,4-dibromophenol was a product of BDE-47 and several primary metabolites, but the dihydroxy-tetrabrominated metabolite was not formed by sequential hydroxylation of any of the monohydroxy-tetrabrominated metabolites tested. The present study provides a comprehensive characterization of the oxidative metabolism of BDE-47 by

  6. Solvothermal indium fluoride chemistry: Syntheses and crystal structures of K 5In 3F 14, β-(NH 4) 3InF 6 and [NH 4] 3[C 6H 21N 4] 2[In 4F 21

    NASA Astrophysics Data System (ADS)

    Jayasundera, Anil C. A.; Goff, Richard J.; Li, Yang; Finch, Adrian A.; Lightfoot, Philip

    2010-02-01

    The solvothermal syntheses and crystal structures of three indium fluorides are presented. K 5In 3F 14 ( 1) and β-(NH 4) 3InF 6 ( 2) are variants on known inorganic structure types chiolite and cryolite, respectively, with the latter exhibiting a complex and apparently novel structural distortion. [NH 4] 3[C 6H 21N 4] 2[In 4F 21] ( 3) represents a new hybrid composition displaying a unique trimeric metal fluoride building unit.

  7. Comprehensive investigations of kinetics of alkaline hydrolysis of TNT (2,4,6-trinitrotoluene), DNT (2,4-dinitrotoluene), and DNAN (2,4-dinitroanisole).

    PubMed

    Sviatenko, Liudmyla; Kinney, Chad; Gorb, Leonid; Hill, Frances C; Bednar, Anthony J; Okovytyy, Sergiy; Leszczynski, Jerzy

    2014-09-01

    Combined experimental and computational techniques were used to analyze multistep chemical reactions in the alkaline hydrolysis of three nitroaromatic compounds: 2,4,6-trinitrotoluene (TNT), 2,4-dinitrotoluene (DNT), and 2,4-dinitroanisole (DNAN). The study reveals common features and differences in the kinetic behavior of these compounds. The analysis of the predicted pathways includes modeling of the reactions, along with simulation of UV-vis spectra, experimental monitoring of reactions using LC/MS techniques, development of the kinetic model by designing and solving the system of differential equations, and obtaining computationally predicted kinetics for decay and accumulation of reactants and products. Obtained results suggest that DNT and DNAN are more resistant to alkaline hydrolysis than TNT. The direct substitution of a nitro group by a hydroxide represents the most favorable pathway for all considered compounds. The formation of Meisenheimer complexes leads to the kinetic first-step intermediates in the hydrolysis of TNT. Janovsky complexes can also be formed during hydrolysis of TNT and DNT but in small quantities. Methyl group abstraction is one of the suggested pathways of DNAN transformation during alkaline hydrolysis. PMID:25083594

  8. Carbamate substituted 2-amino-4,6-diphenylpyrimidines as adenosine receptor antagonists.

    PubMed

    Robinson, Sarel J; Petzer, Jacobus P; Rousseau, Amanda L; Terre'Blanche, Gisella; Petzer, Anél; Lourens, Anna C U

    2016-02-01

    A novel series of carbamate substituted 2-amino-4,6-diphenylpyrimidines was evaluated as potential dual adenosine A1 and A2A receptor antagonists. The majority of the synthesised compounds exhibited promising dual affinities, with A1Ki values ranging from 0.175 to 10.7 nM and A2AKi values ranging from 1.58 to 451 nM. The in vivo activity illustrated for 3-(2-amino-6-phenylpyrimidin-4-yl)phenyl morpholine-4-carboxylate (4c) is indicative of the potential of these compounds as therapeutic agents in the treatment of Parkinson's disease, although physicochemical properties may require optimisation. PMID:26776359

  9. Hidden Superlattice in Tl2(SC6H4S) and Tl2(SeC6H4Se) Solved from Powder X-ray Diffraction

    SciTech Connect

    K Stone; D Turner; M Singh; T Vaid; P Stephens

    2011-12-31

    The crystal structures of the isostructural title compounds poly[({mu}-benzene-1,4-dithiolato)dithallium], Tl{sub 2}(SC{sub 6}H{sub 4}S), and poly[({mu}-benzene-1,4-diselenolato)dithallium], Tl{sub 2}(SeC{sub 6}H{sub 4}Se), were solved by simulated annealing from high-resolution synchrotron X-ray powder diffraction. Rietveld refinements of an initial structure with one formula unit per triclinic cell gave satisfactory agreement with the data, but led to a structure with impossibly close non-bonded contacts. A disordered model was proposed to alleviate this problem, but an alternative supercell structure leads to slightly improved agreement with the data. The isostructural superlattice structures were confirmed for both compounds through additional data collection, with substantially better counting statistics, which revealed the presence of very weak superlattice peaks not previously seen. Overall, each structure contains Tl-S or Tl-Se two-dimensional networks, connected by phenylene bridges. The sulfur (or selenium) coordination sphere around each thallium is a highly distorted square pyramid or a 'see-saw' shape, depending upon how many Tl-S or Tl-Se interactions are considered to be bonds. In addition, the two compounds contain pairs of Tl{sup I} ions that interact through a closed-shell 'thallophilic' interaction: in the sulfur compound there are two inequivalent pairs of Tl atoms with Tl-Tl distances of 3.49 and 3.58 {angstrom}, while in the selenium compound those Tl-Tl interactions are at 3.54 and 3.63 {angstrom}.

  10. 2-(4-Chlorobenzyl)-6-arylimidazo[2,1-b][1,3,4]thiadiazoles: synthesis, cytotoxic activity and mechanism of action.

    PubMed

    Kumar, Sujeet; Hegde, Mahesh; Gopalakrishnan, Vidya; Renuka, Vinaya Kumar; Ramareddy, Sureshbabu A; De Clercq, Erik; Schols, Dominique; Gudibabande Narasimhamurthy, Anil Kumar; Raghavan, Sathees C; Karki, Subhas S

    2014-09-12

    The cytotoxic activity of a new series of 2-(4'-chlorobenzyl)-5,6-disubstituted imidazo[2,1-b][1,3,4]thiadiazoles against different human and murine cancer cell lines is reported. Among the tested compounds, two derivatives namely 2-(4-chlorobenzyl)-6-(2-oxo-2H-chromen-3-yl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde 4i and 2-(4-chlorobenzyl)-6-(2-oxo-2H-chromen-3-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl thiocyanate 5i emerged as the most potent against all the cell lines. To investigate the mechanism of action, we selected compounds 4i for cell cycle study, analysis of mitochondrial membrane potential and Annexin V-FITC flow cytometric analysis and DNA fragmentation assay. Results showed that 4i induced cytotoxicity by inducing apoptosis without arresting the cell cycle. PMID:25064346

  11. 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...

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

    Code of Federal Regulations, 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...

  13. 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...

  14. 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...

  15. Thermal decomposition study of Mo0.6W0.4Se2 single crystals

    NASA Astrophysics Data System (ADS)

    Chaki, Sunil H.; Deshpande, M. P.; Tailor, Jiten P.

    2013-06-01

    The Mo0.6W0.4Se2 single crystals were grown by direct vapour transport (DVT) technique. The thermogravimetric analysis (TGA), differential thermal analysis (DTA) and differential thermogravimetric (DTG) analysis were carried out on the as-grown Mo0.6W0.4Se2 single crystals in inert nitrogen atmosphere. All these thermal analysis were done from ambient temperature to 1223 K. The activation energy, enthalpy, entropy and Gibbs free energy of Mo0.6W0.4Se2 single crystals were determined from the thermal curves using Broido, Horowitz-Metzger (H-M), Piloyan-Novikova (P-N) and Coats-Redfern (C-R) relations. The results are reported in this paper.

  16. Visual detection of 2,4,6-trinitrotolune by molecularly imprinted colloidal array photonic crystal.

    PubMed

    Lu, Wei; Asher, Sanford A; Meng, Zihui; Yan, Zequn; Xue, Min; Qiu, Lili; Yi, Da

    2016-10-01

    We developed a photonic crystal (PhC) sensor for the quantification of 2,4,6-trinitrotoluene (TNT) in solution. Monodisperse (210nm in diameter) molecularly imprinted colloidal particles (MICs) for TNT were prepared by the emulsion polymerization of methyl methacrylate and acrylamide in the presence of TNT as a template. The MICs were then self-assembled into close-packed opal PhC films. The adsorption capacity of the MICs for TNT was 64mg TNT/g. The diffraction from the PhC depended on the TNT concentration in a methanol/water (3/2, v/v) potassium dihydrogen phosphate buffer solution (pH=7.0, 30mM). The limit of detection (LOD) of the sensor was 1.03μg. The color of the molecularly imprinted colloidal array (MICA) changed from green to red with an 84nm diffraction red shift when the TNT concentration increased to 20mM. The sensor response time was 3min. The PhC sensor was selective for TNT compared to similar compounds such as 2,4,6-trinitrophenol, 2,4-dinitrotoluene, 2,6-dinitrotoluene, 2-nitromesitylene, 4-nitrotoluene, 2-nitrotoluene, 1,3-dinitrobenzene, methylbenzene, 4-nitrophenol, 2-nitroaniline, 3-aminophenol and 3-nitroaniline. The sensor showed high stability with little response change after three years storage. This sensor technology might be useful for the visual determination of TNT. PMID:27214001

  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. Reduction of the explosive 2,4,6-trinitrotoluene by enzymes from aquatic sediments

    SciTech Connect

    Beelen, P. van; Burris, D.R.

    1995-12-01

    Enzymes were extracted from aquatic sediments. Some of these enzymes reduced 2,4,6-trinitrotoluene (TNT) with nicotinamide adenosine dinucleotide phosphate (NADPH) as an electron donor under aerobic conditions. The origin of these enzymes was not clear as the enzymes were extracted from a sediment containing plant roots and microorganisms. Aquatic plants were determined to e a source of TNT-reducing enzymes. Chemical reduction was not a rate-limiting process in the assays as the enzymatic activity was inhibited by heating or the addition of proteases. Enzymatic activity in the extracts was further characterized. Partial purifications of enzymes from the sediment extracts shows that several proteins capable of reducing NT with NADPH were present. The enzymes did not require flavins and preferred NADPH over NADH as the electron donor. The pH optimum for the stability of the enzymes was near neutral, and the temperature optimum was in the 37 to 45 C range. Addition of dithiothreitol improved the stability of the enzymes. The enzymes reduced 2,4,6-trinitrotoluene to 2-amino-4,6-dinitrotoluene, 4-amino-2,6-dinitrotoluene, 2,4-diamino-6-nitrotoluene, and 2,6-diamino-4-nitrotoluene under aerobic conditions with NADPH. When used as a starting substrate, the aminodinitrotoluenes were not reduced by the enzymes. It might be possible that the hydroxylaminodinitrotoluenes are reduced to di[hydroxylamine]nitrotoluenes prior to the formation of the diaminonitrotoluenes. Sediments from 11 surface water bodies were examined for the presence of TNT-reducing enzymes, and 10 were found to have activity. These enzymes appear to be ubiquitous and are present in both freshwater and saltwater sediments. Reduction of TNT by sediment enzymes can be a significant environmental fate process for TNT in aquatic systems.

  19. Geometric engineering, mirror symmetry and 6{d}_{(1,0)}to 4{d}_{(N=2)}

    NASA Astrophysics Data System (ADS)

    Del Zotto, Michele; Vafa, Cumrun; Xie, Dan

    2015-11-01

    We study compactification of 6 dimensional (1,0) theories on T 2. We use geometric engineering of these theories via F-theory and employ mirror symmetry technology to solve for the effective 4d N=2 geometry for a large number of the (1 ,0) theories including those associated with conformal matter. Using this we show that for a given 6d theory we can obtain many inequivalent 4d N=2 SCFTs. Some of these respect the global symmetries of the 6d theory while others exhibit SL(2 , ℤ) duality symmetry inherited from global diffeomorphisms of the T 2. This construction also explains the 6d origin of moduli space of 4d affine ADE quiver theories as flat ADE connections on T 2. Among the resulting 4 d N=2 CFTs we find theories whose vacuum geometry is captured by an LG theory (as opposed to a curve or a local CY geometry). We obtain arbitrary genus curves of class S with punctures from toroidal compactification of (1 , 0) SCFTs where the curve of the class S theory emerges through mirror symmetry. We also show that toroidal compactification of the little string version of these theories can lead to class S theories with no punctures on arbitrary genus Riemann surface.

  20. Surface plasmon resonance immunosensor for highly sensitive detection of 2,4,6-trinitrotoluene.

    PubMed

    Shankaran, Dhesingh Ravi; Gobi, K Vengatajalabathy; Sakai, Takatoshi; Matsumoto, Kiyoshi; Toko, Kiyoshi; Miura, Norio

    2005-03-15

    We have examined the sensing characteristics of a surface plasmon resonance (SPR) immunoassay for the detection of 2,4,6-trinitrotoluene (TNT) using an immunoreaction between 2,4,6-trinitrophenol-ovalbumin (TNP-OVA) conjugate and anti-2,4,6-trinitrophenol antibody (anti-TNP antibody). TNP-OVA conjugate was attached to a SPR-gold sensing surface by means of physical immobilization, which undergoes binding interaction with anti-TNP antibody. Both the immobilization and binding processes were studied from a change in the SPR-resonance angle. The quantification of TNT is based on the principle of indirect competitive immunoassay, in which the immunoreaction between the TNP-OVA conjugate and anti-TNP antibody was inhibited in the presence of free TNT in solution. The decrease in the resonance angle shift is proportional to an increase in concentration of TNT used for incubation. The immunoassay exhibited excellent sensitivity for the detection of TNT in the concentration range from 0.09 to 1000 ng/ml with good stability and reproducibility. The immunosensor developed could detect TNT as low as 0.09 ng/ml, within a response time of approximately 22 min. The sensor surface was regenerated by a brief flow of pepsin solution, which disrupts the antigen-antibody complex without destroying the conjugate biofilm. Cross-reactivity of the SPR sensor to some structurally related nitroaromatic derivative and the detection of TNT in the presence of these nitroaromatic compounds were investigated. The cross-reactivity of the SPR sensor to 2,4-dinitrotoluene (2,4-DNT), 1,3-dinitrobenzene (1,3-DNB), 2-amino-4,6-dinitrotoluene (2A-4,6-DNT) and 4-amino-2,6-dinitrotoluene (4A-2,6-DNT) were very low (< or =1.1%). The analytical characteristics of the proposed immunosensor are highly promising for the development of new field-portable sensors for on-site detection of landmines. PMID:15681190

  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. Interplay between the structural and magnetic probes in the elucidation of the structure of a novel 2D layered [V4O4(OH)2(O2CC6H4CO2)4]·DMF.

    PubMed

    Djerdj, Igor; Škapin, Srečo D; Ceh, Miran; Jagličić, Zvonko; Pajić, Damir; Kozlevčar, Bojan; Orel, Bojan; Orel, Zorica Crnjak

    2012-01-14

    The title compound has been synthesized under solvothermal conditions by reacting vanadium(V) oxytriisopropoxide with terephthalic acid in N,N-dimethylformamide. A combination of synchrotron powder diffraction, infrared spectroscopy, scanning and transmission electron microscopy, and thermal and chemical analysis elucidated the chemical, structural and microstructural features of a new 2D layered inorganic-organic framework. Due to the low-crystallinity of the final material, its crystal structure has been solved from synchrotron X-ray powder diffraction data using a direct space global optimization technique and subsequent constraint Rietveld refinement. [V(4)O(4)(OH)(2)(O(2)CC(6)H(4)CO(2))(4)]·DMF crystallizes in the monoclinic system (space group P2/m (No. 10)); cell parameters: a = 20.923(4) Å, b = 5.963(4) Å, c = 20.425(1) Å, β = 123.70(6)°, V = 2120.1(9) Å(3), Z = 2. The overall structure can be described as an array of parallel 2D layers running along [-101] direction, consisting of two types of vanadium oxidation states and coordination polyhedra: face-shared trigonal prisms (V(4+)) and distorted corner-shared square pyramids (V(5+)). Both configurations form independent parallel chains oriented along the 2-fold symmetry crystallographic b-axis mutually interlinked with terephthalate ligands in a monodentate mode perpendicular to it. The morphology of the compound exhibits long nanofibers, with the growth direction along the layered [-101] axis. The magnetic susceptibility measurements show that the magnetic properties of [V(4)O(4)(OH)(2)(O(2)CC(6)H(4)CO(2))(4)]·DMF can be described by a linear antiferromagnetic chain model, with the isotropic exchange interaction of J = -75 K between the nearest V(4+) neighbours of S = 1/2. PMID:22042096

  3. 47 CFR 25.136 - Licensing provisions for user transceivers in the 1.6/2.4 GHz, 1.5/1.6 GHz, and 2 GHz Mobile...

    Code of Federal Regulations, 2013 CFR

    2013-10-01

    ... Footnote 5.353A in 47 CFR 2.106 and the priority and real-time preemption requirements imposed by Footnote... the 1.6/2.4 GHz, 1.5/1.6 GHz, and 2 GHz Mobile-Satellite Services. 25.136 Section 25.136 Telecommunication FEDERAL COMMUNICATIONS COMMISSION (CONTINUED) COMMON CARRIER SERVICES SATELLITE...

  4. N,N-Diethyl-anilinium 5-(2,4-dinitro-phen-yl)-2,6-dioxo-1,2,3,6-tetra-hydro-pyrimidin-4-olate.

    PubMed

    Kalaivani, Doraisamyraja; Mangaiyarkarasi, Govindan

    2013-01-01

    The asymmetric unit of the title mol-ecular salt, C10H16N(+)·C10H5N4O7(-) (trivial name: N,N-diethyl-anilinium 2,4-dinitro-phenyl-barbiturate), comprises two anion-cation units. In the anions, the dinitro-phenyl ring and the mean plane of the barbiturate ring [planar to within 0.011 (2) and 0.023 (2) Å in the two anions] are inclined to one another by 41.47 (9) and 45.12 (9)°. In the crystal, the anions are linked via strong N-H⋯O hydrogen bonds, forming chains propagating along [10-1]. Within the chains, adjacent inversion-related anionic barbiturate entities are joined through R2(2)(8) ring motifs. The cations are linked to the chains via N-H⋯O hydrogen bonds. The chains are linked via a number of C-H⋯O inter-actions, forming a three-dimensional structure. PMID:23476417

  5. 2-Methylpyridinium/pyridinium 5-(2,4-dinitrophenyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olates as potent anticonvulsant agents—synthesis and crystal structure

    NASA Astrophysics Data System (ADS)

    Mangaiyarkarasi, G.; Kalaivani, D.

    2013-12-01

    The molecular salt, 2-methylpyridinium 5-(2,4-dinitrophenyl)-2,6-dioxo-1,2,3,6-tetrahydropy-rimidin-4-olate) ( I), is prepared from the ethanolic solution of 1-chloro-2,4-dinitrobenzene, pyrimidine-2,4,6-(1H,3H,5H)-trione (barbituric acid) and 2-methylpyridine at room temperature, and the molecular salt, pyridinium 5-(2,4-dinitrophenyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate ( II), is prepared from the same reactants, by dissolving them in hot DMSO and ethanol mixture at 70°C. The structures of I and II are characterized by visible, IR, 1H-NMR, 13C-NMR and elemental analysis and confirmed by single crystal X-ray analysis. Both the salts crystallize in triclinic crystal system with sp. gr. . They possess noticeable anticonvulsant activity even at low concentration (25 mg/kg). Acute toxicity studies of these complexes indicate that LD50 values are greater than 1500 mg/kg and the tested animals do not show any behavioural changes.

  6. 2-Methylpyridinium/pyridinium 5-(2,4-dinitrophenyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olates as potent anticonvulsant agents—synthesis and crystal structure

    SciTech Connect

    Mangaiyarkarasi, G.; Kalaivani, D.

    2013-12-15

    The molecular salt, 2-methylpyridinium 5-(2,4-dinitrophenyl)-2,6-dioxo-1,2,3,6-tetrahydropy-rimidin-4-olate) (I), is prepared from the ethanolic solution of 1-chloro-2,4-dinitrobenzene, pyrimidine-2,4,6-(1H,3H,5H)-trione (barbituric acid) and 2-methylpyridine at room temperature, and the molecular salt, pyridinium 5-(2,4-dinitrophenyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate (II), is prepared from the same reactants, by dissolving them in hot DMSO and ethanol mixture at 70°C. The structures of I and II are characterized by visible, IR, {sup 1}H-NMR, {sup 13}C-NMR and elemental analysis and confirmed by single crystal X-ray analysis. Both the salts crystallize in triclinic crystal system with sp. gr. P-bar1. They possess noticeable anticonvulsant activity even at low concentration (25 mg/kg). Acute toxicity studies of these complexes indicate that LD{sub 50} values are greater than 1500 mg/kg and the tested animals do not show any behavioural changes.

  7. Hyperfine structure of the 4f85d6s2 configuration of the Tb atom

    NASA Astrophysics Data System (ADS)

    Furmann, B.; Stefanska, D.; Krzykowski, A.

    2015-09-01

    In this work, A and B hyperfine structure constants of electronic levels belonging to the configuration 4f85d6s2 of the terbium atom are presented, obtained via investigation of the hyperfine structure of 42 spectral lines, performed with the method of laser-induced fluorescence (LIF) in a hollow cathode discharge. Results for 14 of the investigated levels belonging to the configuration 4f85d6s2 were obtained for the first time. Also results concerning the hyperfine structure of 29 levels, involved in the transitions as upper levels, are presented. For these levels, almost all the results were obtained for the first time. On the basis of the results obtained within this work and those known from the literature, parametrization of the hyperfine structure was performed. The determined values of one-electron parameters for configuration 4f85d6s2 were compared to the values known from literature, determined so far on the basis of a much lower number of electronic levels. Values of relativistic radial integrals of the hyperfine structure for electrons 4f and 5d of the configuration 4f85d6s2 were calculated with the use of the MCDF code. The comparison of radial integrals calculated semi-empirically with those determined with MCDF method yielded an estimate of the values of configuration interaction parameters in the case of both magnetic dipole and electric quadrupole interactions of the terbium atom.

  8. Molecular structure, quantum mechanical calculation and radical scavenging activities of (E)-4,6-dibromo-2-[(3,5-dimethylphenylimino)methyl]-3-methoxyphenol and (E)-4,6-dibromo-2-[(2,6-dimethylphenylimino)methyl]-3-methoxyphenol compounds

    NASA Astrophysics Data System (ADS)

    Alaşalvar, Can; Soylu, Mustafa Serkan; Güder, Aytaç; Albayrak, Çiğdem; Apaydın, Gökhan; Dilek, Nefise

    2014-09-01

    In this study, (E)-4,6-dibromo-2-[(3,5-dimethylphenylimino)methyl]-3-methoxyphenol and (E)-4,6-dibromo-2-[(2,6-dimethylphenylimino)methyl]-3-methoxyphenol compounds have been synthesized and characterized by using X-ray crystallographic method, FT-IR and Density functional method. The molecular geometry, vibrational frequencies of the title compounds in the ground state have been calculated by using B3LYP with the 6-31G(d,p) basis set. The tautomeric form of the compounds has been demonstrated by using single crystal X-ray method, FT-IR spectrometer and DFT method. In addition, HOMO-LUMO energy gap, molecular electrostatic potential map and NBO analysis of the compounds are performed at B3LYP/6-31G(d,p) level. It may be remarked that the free radical scavenging activities of the title compounds were assessed using DPPHrad , DMPDrad +, and ABTSrad + assays. The obtained results show that especially compound 2 has effective DPPHrad (SC50 1.52 ± 0.14 μg/mL), DMPDrad + (SC50 1.22 ± 0.21 μg/mL), and ABTSrad + (SC50 3.32 ± 0.17 μg/mL) scavenging activities compared with standards (BHA, rutin, and trolox).

  9. 40 CFR 721.5356 - Ethanol, 2,22″-nitrilotris-, compound with alpha-2,4,6-tris (1-phenylethyl)phenyl]-omega...

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ...-, compound with alpha-2,4,6-tris (1-phenylethyl)phenyl]-omega-hydroxypoly (oxy-1,2-ethanediyl) phosphate. 721... Substances § 721.5356 Ethanol, 2,22″-nitrilotris-, compound with alpha-2,4,6-tris (1-phenylethyl)phenyl... subject to reporting. (1) The chemical substance identified as ethanol, 2,22″-nitrilotris-, compound...

  10. 40 CFR 721.5356 - Ethanol, 2,22″-nitrilotris-, compound with alpha-2,4,6-tris (1-phenylethyl)phenyl]-omega...

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ...-, compound with alpha-2,4,6-tris (1-phenylethyl)phenyl]-omega-hydroxypoly (oxy-1,2-ethanediyl) phosphate. 721... Substances § 721.5356 Ethanol, 2,22″-nitrilotris-, compound with alpha-2,4,6-tris (1-phenylethyl)phenyl... subject to reporting. (1) The chemical substance identified as ethanol, 2,22″-nitrilotris-, compound...

  11. 40 CFR 721.5356 - Ethanol, 2,22″-nitrilotris-, compound with alpha-2,4,6-tris (1-phenylethyl)phenyl]-omega...

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ...-, compound with alpha-2,4,6-tris (1-phenylethyl)phenyl]-omega-hydroxypoly (oxy-1,2-ethanediyl) phosphate. 721... Substances § 721.5356 Ethanol, 2,22″-nitrilotris-, compound with alpha-2,4,6-tris (1-phenylethyl)phenyl... subject to reporting. (1) The chemical substance identified as ethanol, 2,22″-nitrilotris-, compound...

  12. 40 CFR 721.5356 - Ethanol, 2,22″-nitrilotris-, compound with alpha-2,4,6-tris (1-phenylethyl)phenyl]-omega...

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ...-, compound with alpha-2,4,6-tris (1-phenylethyl)phenyl]-omega-hydroxypoly (oxy-1,2-ethanediyl) phosphate. 721... Substances § 721.5356 Ethanol, 2,22″-nitrilotris-, compound with alpha-2,4,6-tris (1-phenylethyl)phenyl... subject to reporting. (1) The chemical substance identified as ethanol, 2,22″-nitrilotris-, compound...

  13. 40 CFR 721.5356 - Ethanol, 2,22″-nitrilotris-, compound with alpha-2,4,6-tris (1-phenylethyl)phenyl]-omega...

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ...-, compound with alpha-2,4,6-tris (1-phenylethyl)phenyl]-omega-hydroxypoly (oxy-1,2-ethanediyl) phosphate. 721... Substances § 721.5356 Ethanol, 2,22″-nitrilotris-, compound with alpha-2,4,6-tris (1-phenylethyl)phenyl... subject to reporting. (1) The chemical substance identified as ethanol, 2,22″-nitrilotris-, compound...

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

    SciTech Connect

    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.

  15. 6-Methyl 3-chromonyl 2,4-thiazolidinedione/2,4-imidazolidinedione/2-thioxo-imidazolidine-4-one compounds: novel scavengers of reactive oxygen species.

    PubMed

    Berczyński, Paweł; Duchnik, Ewa; Kruk, Irena; Piechowska, Teresa; Aboul-Enein, Hassan Y; Bozdağ-Dündar, Oya; Ceylan-Unlusoy, Meltem

    2014-06-01

    The benefits of antioxidants on human health are usually ascribed to their potential ability to remove reactive oxygen species providing protection against oxidative stress. In this paper the free radicals scavenging activities of nine 6-methyl 3-chromonyl derivatives (CMs) were evaluated for the first time by the chemiluminescence, electron paramagnetic resonance, spin trapping and 2,2-diphenyl-1-picrylhydrazyl (DPPH(•)) methods. The total antioxidant capacity was also measured using a ferric-ferrozine reagent. Compounds having a hydrogen atom at the N3-position of the β-ring were effective in quenching CL resulted from the KO2 /18-crown-6-ether system (a source of superoxide anion radical, O2•¯) in a dose-dependent manner over the range of 0.05-1 mmol/L [IC50 ranged from 0.353 (0.04) to 0.668 (0.05) mmol/L]. The examined compounds exhibited a significant scavenging effect towards hydroxyl radicals (HO(•) HO(•)), produced by the Fenton reaction, and this ranged from 24.0% to 61.0%, at the concentration of 2.5 mmol/L. Furthermore, the compounds examined were also found to inhibit DPPH(•) and this ranged from 51.9% to 97.4% at the same concentration. In addition, the use of the total antioxidant capacity assay confirmed that CM compounds are able to act as reductants. According to the present study, CM compounds showed effective in vitro free radical scavenging activity and may be considered as potential therapeutics to control diseases of oxidative stress-related etiology. PMID:23843284

  16. Conformational Changes in Inositol 1,3,4,5,6-Pentakisphosphate 2-Kinase upon Substrate Binding

    PubMed Central

    Baños-Sanz, José Ignacio; Sanz-Aparicio, Julia; Whitfield, Hayley; Hamilton, Chris; Brearley, Charles A.; González, Beatriz

    2012-01-01

    Inositol 1,3,4,5,6-pentakisphosphate 2-kinase (IP5 2-K) catalyzes the synthesis of inositol 1,2,3,4,5,6-hexakisphosphate from ATP and IP5. Inositol 1,2,3,4,5,6-hexakisphosphate is implicated in crucial processes such as mRNA export, DNA editing, and phosphorus storage in plants. We previously solved the first structure of an IP5 2-K, which shed light on aspects of substrate recognition. However, failure of IP5 2-K to crystallize in the absence of inositide prompted us to study putative conformational changes upon substrate binding. We have made mutations to residues on a region of the protein that produces a clasp over the active site. A W129A mutant allowed us to capture IP5 2-K in its different conformations by crystallography. Thus, the IP5 2-K apo-form structure displays an open conformation, whereas the nucleotide-bound form shows a half-closed conformation, in contrast to the inositide-bound form obtained previously in a closed conformation. Both nucleotide and inositide binding produce large conformational changes that can be understood as two rigid domain movements, although local changes were also observed. Changes in intrinsic fluorescence upon nucleotide and inositide binding are in agreement with the crystallographic findings. Our work suggests that the clasp might be involved in enzyme kinetics, with the N-terminal lobe being essential for inositide binding and subsequent conformational changes. We also show how IP5 2-K discriminates between inositol 1,3,4,5-tetrakisphosphate and 3,4,5,6-tetrakisphosphate enantiomers and that substrate preference can be manipulated by Arg130 mutation. Altogether, these results provide a framework for rational design of specific inhibitors with potential applications as biological tools for in vivo studies, which could assist in the identification of novel roles for IP5 2-K in mammals. PMID:22745128

  17. 2,2-Dimethyl-5-(2,3,4-trimeth-oxy-benzyl-idene)-1,3-dioxane-4,6-dione.

    PubMed

    Zeng, Wu-Lan

    2011-08-01

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

  18. Spin dynamics of the organic linear chain compounds (TMTTF)2X (X=SbF6, AsF6, BF4, ReO4, and SCN)

    NASA Astrophysics Data System (ADS)

    Salameh, B.; Yasin, S.; Dumm, M.; Untereiner, G.; Montgomery, L.; Dressel, M.

    2011-05-01

    We have performed a comprehensive investigation on the spin susceptibility of the organic quantum-spin systems (TMTTF)2X (X=SbF6, AsF6, BF4, ReO4, and SCN) in the temperature range from T=1.8 up to 380 K. At elevated temperatures, the spin susceptibility at constant volume (χs)V can be described by a spin-(1)/(2) antiferromagnetic Heisenberg chain with exchange constants J between 400 and 460 K. Below T≈100 K, slight deviations from the model occur due to interchain interaction. At low temperatures, the compounds undergo transitions to various ordered states of structural or magnetic origin that are discussed in detail. The spin-dimerized ground states of (TMTTF)2AsF6 and (TMTTF)2BF4 can be described by an alternating spin chain with a singlet-triplet energy gap Δσ(0)=34.8 and 52 K, respectively. In (TMTTF)2ReO4, however, the spin susceptibility in the anion-ordered state deviates from this model and obeys an activated law with Δσ=1100 K. In the antiferromagnetic ground states of (TMTTF)2SbF6 and (TMTTF)2SCN an increase of the spin susceptibility is observed at the lowest temperatures.

  19. Curing of epoxy resins with 1-DI(2-chloroethoxyphosphinyl) methyl-2,4 and -2,6-diaminobenzene

    NASA Technical Reports Server (NTRS)

    Mikroyannidis, J. A.; Kourtides, D. A.

    1983-01-01

    Fire resistant compositions were prepared using 1-di(2-chloroethoxy-phosphinyl)methyl-2,4- and -2,6-diaminobenzene (DCEPD) as a curing agent for typical epoxy resins such as EPON 828 (Shell), XD 7342 (Dow), and My 720 (Ciba Geigy). In addition, compositions of these three epoxy resins with common curing agents such as m-phenylenediamine (MPD) or 4,4'-diaminodiphenylsulphone (DDS) were studied to compare their reactions with those of DCEPD. The reactivity of the three curing agents toward the epoxy resins, measured by differential calorimetry (DSC), was of the order MPD DCEPD DDS. The relatively lower reactivity of DCEPD toward epoxy resins was attributed to electronic effects.

  20. Deuteron NMR Spectra of ND4 Tunneling at Low Frequenciesin (ND4)2SnBr6

    NASA Astrophysics Data System (ADS)

    Lalowicz, Z. T.; Serafin, R.; Punkkinen, M.; Vuorimäki, A. H.; Ylinen, E. E.

    1995-05-01

    Deuteron NMR spectra of slowly tunneling ND4+ ions are analysed. Spectra are calculated as functions of the tunneling parameters which are the tunneling frequencies about the symmetry axes C2 and C3 of the tetrahedral ion. The structure and splittings within the ground torsional level (GTL) are obtained by fitting the spectra of (ND4)2SnBr6. Comparison with the GTL structure obtained before for NH4+ in the same compound gives the isotope reduction factor of the tunneling frequency about 200.

  1. 6. Photocopy of photograph (original 53/4 x 31/2 inch negative ...

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

    6. Photocopy of photograph (original 5-3/4 x 3-1/2 inch negative located in the Recreation files, Darrington Ranger District). R. L. Fromme, photographer, July 1942. FIRE & TRUCK STORAGE ('L') BLDG. 2275, FOREGROUND - R. & T. WAREHOUSE, DARRINGTON R.S. ('M') BLDG. 2215, BACKGROUND - Darrington Ranger Station, Fire & Truck Storage Building, 1405 Emmens Street, Darrington, Snohomish County, WA

  2. SAGE ANALYSIS OF TRANSCRIPTOME RESPONSES IN ARABIDOPSIS ROOTS EXPOSED TO 2,4,6-TRINITROTOLUENE

    EPA Science Inventory

    Serial Analysis of Gene Expression (SAGE) was used to profile transcript levels in Arabidopsis thaliana roots and assess their responses to 2,4,6-trinitrotoluene (TNT) exposure. SAGE libraries representing control and TNT-exposed seedling root transcripts were constructed, and ea...

  3. 21 CFR 178.2550 - 4-Hydroxymethyl-2,6-di-tert-butylphenol.

    Code of Federal Regulations, 2014 CFR

    2014-04-01

    ... (CONTINUED) INDIRECT FOOD ADDITIVES: ADJUVANTS, PRODUCTION AIDS, AND SANITIZERS Antioxidants and Stabilizers... concentration of the additive and any other permitted antioxidants in the finished food-contact article does not... 21 Food and Drugs 3 2014-04-01 2014-04-01 false 4-Hydroxymethyl-2,6-di-tert-butylphenol....

  4. 21 CFR 172.150 - 4-Hydroxymethyl-2,6-di-tert-butylphenol.

    Code of Federal Regulations, 2014 CFR

    2014-04-01

    ... 21 Food and Drugs 3 2014-04-01 2014-04-01 false 4-Hydroxymethyl-2,6-di-tert-butylphenol. 172.150 Section 172.150 Food and Drugs FOOD AND DRUG ADMINISTRATION, DEPARTMENT OF HEALTH AND HUMAN SERVICES (CONTINUED) FOOD ADDITIVES PERMITTED FOR DIRECT ADDITION TO FOOD FOR HUMAN CONSUMPTION Food Preservatives § 172.150...

  5. 21 CFR 172.150 - 4-Hydroxymethyl-2,6-di-tert-butylphenol.

    Code of Federal Regulations, 2013 CFR

    2013-04-01

    ... 21 Food and Drugs 3 2013-04-01 2013-04-01 false 4-Hydroxymethyl-2,6-di-tert-butylphenol. 172.150 Section 172.150 Food and Drugs FOOD AND DRUG ADMINISTRATION, DEPARTMENT OF HEALTH AND HUMAN SERVICES (CONTINUED) FOOD FOR HUMAN CONSUMPTION (CONTINUED) FOOD ADDITIVES PERMITTED FOR DIRECT ADDITION TO FOOD FOR HUMAN CONSUMPTION Food Preservatives §...

  6. SOIL REDUCES 2,4,6-TRINITROTOLUENE BIOAVAILABILITY AND GENOTOXICITY IN VIVO

    EPA Science Inventory

    Soil Reduces 2,4,6- Trinitrotoluene Bioavailability and Genotoxicity In Vivo

    As chemicals age in soil, irreversible binding of chemical contaminants to organic components in the soil may occur, impacting the amount of chemical that is biologically available upon exp...

  7. 21 CFR 178.2550 - 4-Hydroxymethyl-2,6-di-tert-butylphenol.

    Code of Federal Regulations, 2012 CFR

    2012-04-01

    ... 21 Food and Drugs 3 2012-04-01 2012-04-01 false 4-Hydroxymethyl-2,6-di-tert-butylphenol. 178.2550 Section 178.2550 Food and Drugs FOOD AND DRUG ADMINISTRATION, DEPARTMENT OF HEALTH AND HUMAN SERVICES (CONTINUED) FOOD FOR HUMAN CONSUMPTION (CONTINUED) INDIRECT FOOD ADDITIVES: ADJUVANTS, PRODUCTION AIDS, AND SANITIZERS Antioxidants and...

  8. 21 CFR 178.2550 - 4-Hydroxymethyl-2,6-di-tert-butylphenol.

    Code of Federal Regulations, 2011 CFR

    2011-04-01

    ... 21 Food and Drugs 3 2011-04-01 2011-04-01 false 4-Hydroxymethyl-2,6-di-tert-butylphenol. 178.2550 Section 178.2550 Food and Drugs FOOD AND DRUG ADMINISTRATION, DEPARTMENT OF HEALTH AND HUMAN SERVICES (CONTINUED) FOOD FOR HUMAN CONSUMPTION (CONTINUED) INDIRECT FOOD ADDITIVES: ADJUVANTS, PRODUCTION AIDS, AND SANITIZERS Antioxidants and...

  9. 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.

  10. 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.

  11. 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.

  12. Absorption, balance and metabolism of /sup 14/C-2, 4, 6-trichlorophenol in hydroponic tomato plants

    SciTech Connect

    Fragiadakis, A.; Sotiriou, N.; Korte, F.

    1981-12-01

    Most of the 2, 4, 6-TCP applied in the nutrient solution of the hydroculture test was volatilised; a proportion was absorbed by the developed plant roots and to a small extent isomerised. Significant portions of the non-extractable tomato plant residues were found in the isolated lignin and cellulose fractions.

  13. TOXICITY OF TETRYL (N-METHYL-N,2,4,6-TETRANITROANILINE) IN F344 RATS

    EPA Science Inventory

    The toxicity of tetryl (N-methyl-N,2,4,6-tetranitroaniline) in male and female F344 rats was evaluated after adminstration in the diet for 14 or 90 days. The 14-day study diet concentrations used were 0, 500, 1250, 2000, 2500, and 5000 ppm; the 90-day study diet concentrations we...

  14. Dimethyl 4,4′-(pyridine-2,6-diyl)dibenzoate

    PubMed Central

    Cui, Yue; Gao, Qian; Wang, Huan-Huan; Wang, Lin; Xie, Ya-Bo

    2010-01-01

    The title mol­ecule, C21H17NO4, reveals axial symmetry, with the pyridine N atom located on a crystallographic twofold axis. The mol­ecule is dish-shaped, with dihedral angles between the benzene and pyridine rings of 24.643 (1) and 24.797 (1)°, respectively. The –COO plane and the benzene ring are almost coplanar [dihedral angle = 5.286 (1)°]. PMID:21589141

  15. 40 CFR 180.1281 - S-Abscisic Acid, (S)-5-(1-hydroxy-2,6,6-trimethyl-4-oxo-1-cyclohex-2-enyl)-3-methyl-penta-(2Z,4E...

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 40 Protection of Environment 25 2013-07-01 2013-07-01 false S-Abscisic Acid, (S)-5-(1-hydroxy-2,6,6-trimethyl-4-oxo-1-cyclohex-2-enyl)-3-methyl-penta-(2Z,4E)-dienoic Acid; exemption from the...-enyl)-3-methyl-penta-(2Z,4E)-dienoic Acid; exemption from the requirement of a tolerance. An...

  16. 40 CFR 180.1281 - S-Abscisic Acid, (S)-5-(1-hydroxy-2,6,6-trimethyl-4-oxo-1-cyclohex-2-enyl)-3-methyl-penta-(2Z,4E...

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 40 Protection of Environment 23 2010-07-01 2010-07-01 false S-Abscisic Acid, (S)-5-(1-hydroxy-2,6,6-trimethyl-4-oxo-1-cyclohex-2-enyl)-3-methyl-penta-(2Z,4E)-dienoic Acid; exemption from the...-enyl)-3-methyl-penta-(2Z,4E)-dienoic Acid; exemption from the requirement of a tolerance. An...

  17. 40 CFR 180.1281 - S-Abscisic Acid, (S)-5-(1-hydroxy-2,6,6-trimethyl-4-oxo-1-cyclohex-2-enyl)-3-methyl-penta-(2Z,4E...

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... 40 Protection of Environment 25 2012-07-01 2012-07-01 false S-Abscisic Acid, (S)-5-(1-hydroxy-2,6,6-trimethyl-4-oxo-1-cyclohex-2-enyl)-3-methyl-penta-(2Z,4E)-dienoic Acid; exemption from the...-enyl)-3-methyl-penta-(2Z,4E)-dienoic Acid; exemption from the requirement of a tolerance. An...

  18. 40 CFR 180.1281 - S-Abscisic Acid, (S)-5-(1-hydroxy-2,6,6-trimethyl-4-oxo-1-cyclohex-2-enyl)-3-methyl-penta-(2Z,4E...

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... 40 Protection of Environment 24 2011-07-01 2011-07-01 false S-Abscisic Acid, (S)-5-(1-hydroxy-2,6,6-trimethyl-4-oxo-1-cyclohex-2-enyl)-3-methyl-penta-(2Z,4E)-dienoic Acid; exemption from the...-enyl)-3-methyl-penta-(2Z,4E)-dienoic Acid; exemption from the requirement of a tolerance. An...

  19. The crystal structure of ianthinite, [U 24+(UO 2) 4O 6(OH) 4(H 2O) 4](H 2O) 5: a possible phase for Pu 4+ incorporation during the oxidation of spent nuclear fuel

    NASA Astrophysics Data System (ADS)

    Burns, Peter C.; Finch, Robert J.; Hawthorne, Frank C.; Miller, Mark L.; Ewing, Rodney C.

    1997-10-01

    Ianthinite, [U 24+(UO 2) 4O 6(OH) 4(H 2O) 4](H 2O) 5, is the only known uranyl oxide hydrate mineral that contains U 4+, and it has been proposed that ianthinite may be an important Pu 4+-bearing phase during the oxidative dissolution of spent nuclear fuel. The crystal structure of ianthinite, orthorhombic, a = 0.7178(2), b = 1.1473(2), c = 3.039(1) nm, V = 2.5027 nm 3Z = 4, space group P2 1cn, has been solved by direct methods and refined by least-squares methods to an R index of 9.7% and a wR index of 12.6% using 888 unique observed [| F| ≥ 5 σ | F|] reflections. The structure contains both U 4+. The U 6+ cations are present as roughly linear (U 6+O 2) 2+ uranyl ion (Ur) that are in turn coordinated by five O 2- and OH - located at the equatorial positions of pentagonal bipyramids. The U 4+ cations are coordinated by O 2-, OH - and H 2O in a distorted octahedral arrangement. The Ur φ5and U 4+| 6 (φ: O 2-, OH -, H 2O) polyhedra l sharing edges to for two symmetrically distinct sheets at z ≈ 0.0 and z ≈ 0.25 that are parallel to (001). The sheets have the β-U 3O 8 sheet anion-topology. There are five symmetrically distinct H 2O groips located at z ≈ 0.125 between the sheets of U φn polyhedra, and the sheets of U φn polyhedra are linked together only by hydrogen bonding to the intersheet H 2O groups. The crystal-chemical requirements of U 4+ and Pu 4+ are very similar, suggesting that extensive Pu 4+ ↔ U 4+ substitution may occur within the sheets of U φn polyhedra in trh structure of ianthinine.

  20. Ferroelectric properties and polarization dynamics in Ba4Sm2Ti4Ta6O30 tungsten bronze ceramics

    NASA Astrophysics Data System (ADS)

    Zhu, Xiao Li; Chen, Xiang Ming

    2016-04-01

    Ferroelectricity and polarization reversal dynamics in Ba4Sm2Ti4Ta6O30 tungsten bronze ceramics were investigated by measuring dielectric spectra and the evolution of hysteresis loops over a wide temperature range. With decreasing temperature, the dielectric properties and differential scanning calorimetry results showed diffuse peaks at ˜280 K with large thermal hysteresis, suggesting a first order ferroelectric transition. A dielectric relaxation was observed at low temperature that followed the Vogel-Fulcher relationship. The saturation and remanent polarizations of the Ba4Sm2Ti4Ta6O30 ceramics showed remarkable dependence on the applied field and temperature. The temperature dependence of the coercive field was divided into three linear regions and fitted to the Vopsaroiu model. Activation energies for polarization reversal of 0.73, 0.79, and 0.65 eV were determined for the following three regions: (I) the diffuse ferroelectric transition region (323.15-293.15 K), (II) the region just below the ferroelectric transition temperature (293.15-233.15 K), and (III) the low temperature relaxation region (233.15-173.15 K), respectively. The decrease of the activation energy in region III was attributed to the low temperature relaxation of Ba4Sm2Ti4Ta6O30.

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

    Technology Transfer Automated Retrieval System (TEKTRAN)

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

  2. Nuclear-spin diffusion in (NH4)2SnBr6

    NASA Astrophysics Data System (ADS)

    Punkkinen, M.; Ylinen, E. E.; Ingman, L. P.

    1982-10-01

    Nuclear-spin diffusion between the protons of the A and T species NH+4 ions in an (NH4)2SnBr6 single crystal is studied by the rf pulse sequence 90°-t1-90°180°-t2-90°. The shape of the induction signal after the third pulse approaches the equilibrium shape during the variable time t2 at a speed characterized by the spin-diffusion time constant TSD. TSD is longest for B-->0∥[111] and shortest for B-->0∥[100] below 30 K. It varies with temperature.

  3. Synthesis and Biological Screening of 5-{[(4,6-Disubstituted pyrimidine-2-yl)thio]methyl}-N-phenyl-1,3,4-thiadiazol-2-amines

    PubMed Central

    Azam, M. A.; Kumar, B. R. P.; Shalini, S.; Suresh, B.; Reddy, T. K.; Reddy, C. D.

    2008-01-01

    A number of substituted-α,β-unsaturated carbonyl compounds (1a-i) were prepared by Claisen-Schmidt condensation of substituted acetophenone with selected araldehydes, which on cycloaddition with thiourea furnished 4,6-disubstituted pyrimidine-2-thiols (2a-i). Reaction of (2a-i) with ethyl chloroacetate followed by condensation with hydrazine hydrate yielded 2-[(4,6-disubstituted pyrimidine-2-yl) thio] acetohydrazides (4a-c). Condensation of compounds (4a-c) with phenyl isothiocyanate gave 2-{[(4,6-disubstituted pyrimidine-2-yl) thio] acetyl}-N-phenylhydrazinecarbothioamides (5a-c) which on treatment with concentrated sulphuric acid afforded titled compounds 5-{(4,6-disubstituted pyrimidine-2-yl) thio] methyl}-N-phenyl-1,3,4-thiadiazole-2-amines (6a-c). These compounds have been characterized on the basis of elemental analysis, IR, 1H NMR and MS. Compounds have been evaluated for their anticancer and antioxidant activities. Compounds 2b, 2c and 6b exhibited significant antitumor activity against human breast cancer MCF 7 cell line. However, moderate antioxidant activity was observed with compounds 2c, 2d, 2g and 6b. PMID:21394274

  4. Crystal structure of 4-(prop-2-yn­yloxy)-2,2,6,6-tetra­methyl­piperidin-1-ox­yl

    PubMed Central

    Goswami, Shailesh K.; Hanton, Lyall R.; McAdam, C. John; Moratti, Stephen C.; Simpson, Jim

    2014-01-01

    The title compound, C12H20NO2, was synthesized from 4-hy­droxy-2,2,6,6-tetra­methyl­piperidin-1-oxyl (hy­droxy-TEMPO) and propargyl bromide. The six-membered ring adopts a flattened chair conformation and carries a propyn­yloxy substituent in an equatorial orientation at the 4-position. The N—O bond length of the piperidin-1-oxyl unit is 1.289 (3) Å. In the crystal, C—H⋯O hydrogen bonds combine with unusual C—H⋯π inter­actions involving the alkyne unit as acceptor to generate a three-dimensional network. PMID:25309160

  5. Structure and Thermal Expansion of Calcium-Thorium Apatite, [Ca4]F[Ca2Th4]T[(SiO4)6]O2.

    PubMed

    Bulanov, Evgeny N; Wang, Jingxian; Knyazev, Alexander V; White, Tim; Manyakina, Marina E; Baikie, Tom; Lapshin, Alexander N; Dong, ZhiLi

    2015-12-01

    Thorium silicate apatite with the formula [Ca3.84Th0.16]F[Ca2.79Th3.21]T(SiO4)6O2 · x(H) was synthesized by solid-state reaction, and its structure refined in P63/m from powder X-ray diffraction (XRD) data using the Rietveld method (a = 9.50172(9) Å, c = 6.98302(8) Å, V = 545.98(1) Å(3); R-Bragg = 2.102%). It was found that thorium partitions strongly to the tunnel (T) 6h position rather than the framework (F) 4f site. Fourier transform infrared spectroscopy revealed only SiO4 tetrahedron, with SiO5 and SiO6 groups, sometimes observed in siliceous apatites absent, at least to the limit of detection of this technique. Thermal expansion of the thorium apatite determined by high-temperature XRD from 298-1173 K found Δa (0.87%) dilation to exceed Δc (0.73%) with increasing temperature consistent with other silicate apatites. PMID:26562353

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

    PubMed

    Müller, Thomas G; Kraus, Florian

    2015-11-01

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

  7. Observations of CH4, C2H6, and C2H2 in the stratosphere of Jupiter.

    PubMed

    Sada, P V; Bjoraker, G L; Jennings, D E; McCabe, G H; Romani, P N

    1998-12-01

    We have performed high-resolution spectral observations at mid-infrared wavelengths of CH4 (8.14 micrometers), C2H6 (12.16 micrometers), and C2H2 (13.45 micrometers) on Jupiter. These emission features probe the stratosphere of the planet and provide information on the carbon-based photochemical processes taking place in that region of the atmosphere. The observations were performed using our cryogenic echelle spectrometer CELESTE, in conjunction with the McMath-Pierce 1.5-m solar telescope between November 1994 and February 1995. We used the methane observations to derive the temperature profile of the jovian atmosphere in the 1-10 mbar region of the stratosphere. This profile was then used in conjunction with height-dependent mixing ratios of each hydrocarbon to determine global abundances for ethane and acetylene. The resulting mixing ratios are 3.9(+1.9)(-1.3) x 10(-6) for C2H6 (5 mbar pressure level), and 2.3 +/- 0.5 x 10(-8) for C2H2 (8 mbar pressure level), where the quoted uncertainties are derived from model variations in the temperature profile which match the methane observation uncertainties. PMID:11878354

  8. Boronyl as a terminal ligand in boron oxide clusters: hexagonal ring C(2v) B6O4 and ethylene-like D(2h) B6O4(-/2-).

    PubMed

    Wang, Wei; Chen, Qiang; Wang, Ying-Jin; Bai, Hui; Gao, Ting-Ting; Li, Hai-Ru; Zhai, Hua-Jin; Li, Si-Dian

    2015-08-14

    Considerable recent research effort has been devoted to the development of boronyl (BO) chemistry. Here we predict three perfectly planar boron boronyl clusters: C2v B6O4 (1, (1)A1), D2h B6O4(−) (2, (2)B3u), and D2h B6O4(2−) (3, (1)Ag). These are established as the global-minimum structures on the basis of the coalescence kick and basin hopping structural searches and electronic structure calculations at the B3LYP/aug-cc-pVTZ level, with complementary CCSD/6-311+G* and single-point CCSD(T)/6-311+G*//B3LYP/aug-cc-pVTZ calculations for 2. The C2v B6O4 neutral cluster features a hexagonal B4O2 ring with two terminal BO groups. The D2h B6O4(−/2−) clusters have ethylene-like structures and are readily formulated as B2(BO)4(−/2−), in which a B2 core with double bond character is bonded to four terminal BO groups. Chemical bonding analyses show that B6O4 (1) possesses an aromatic π bonding system with three delocalized, six-centered π bonds over the hexagonal ring, rendering it an inorganic analogue of benzene, whereas the B6O4(−/2−) (2 and 3) species closely resemble ethylene in terms of structures and bonding. This work provides new examples for the analogy between boron oxides and hydrocarbons. PMID:26166194

  9. Chiral 6-aryl-furo[2,3-d]pyrimidin-4-amines as EGFR inhibitors.

    PubMed

    Han, Jin; Kaspersen, Svein Jacob; Nervik, Sondre; Nørsett, Kristin G; Sundby, Eirik; Hoff, Bård Helge

    2016-08-25

    Epidermal growth factor receptor inhibitors are of importance in cancer therapy and possibly in the management of pain. Herein, we report a structure-activity relationship study with 29 new 6-aryl-furo[2,3-d]pyrimidin-4-amines, involving modification of the 4-amino group and 6-aryl function. The EGFR activity was especially dependent on having a chiral 4-benzylamino group with correct stereochemistry. Molecular dynamics indicate this to be due to favourable cation-π interactions. The most active inhibitor identified, equipotent to Erlotinib, was substituted with (R)-1-phenylethylamine at C-4 and a N(1), N(1)-dimethyl-1,2-diamine group in para position of the 6-aryl moiety. These new furopyrimidines had a different off-target kinase profile when compared to Erlotinib, and also possessed high activity towards Ba/F3 EGFR(L858R) reporter cells. Further, comparing the EGFR data of the furo[2,3-d]pyrimidin-4-amines with that of the corresponding thieno- and pyrrolopyrimidines concludes the furopyrimidine scaffold to be highly useful for development of new epidermal growth factor receptor antagonists. PMID:27235841

  10. Raman studies on the phase transitions of (NH4)2SnBr6 crystals

    NASA Astrophysics Data System (ADS)

    Jia-ming, Zhang; Xue-chu, Shen; Xu, Yong-chen; Pelzl, J.

    1995-09-01

    We report here the structural phase transitions of the crystal (NH4)2SnBr6 investigated by Raman scattering at temperatures ranging from 10 K to room temperature. Two phase transitions occurring at 150 and 110 K are found. Based on the group theory, it is proposed that the crystal undergoes a second-order phase transition at 150 K, resulting from a ferrodistortion with symmetry Γ4+. The change of structure is confirmed to be Oh5 to C4h5, which is assigned to the rotary of [SnBr6]2- ion groups around the axis of <001>. Furthermore the crystal undergoes an order-disorder phase transition at 110 K which is related with the reorientation of the ammonium ion group. It is noticed that the change of the vibrational modes at 77 K does not show any phase transition.

  11. Chemical stability of molten 2,4,6-trinitrotoluene at high pressure

    NASA Astrophysics Data System (ADS)

    Dattelbaum, Dana M.; Chellappa, Raja S.; Bowden, Patrick R.; Coe, Joshua D.; Margevicius, Madeline A.

    2014-01-01

    2,4,6-trinitrotoluene (TNT) is a molecular explosive that exhibits chemical stability in the molten phase at ambient pressure. A combination of visual, spectroscopic, and structural (x-ray diffraction) methods coupled to high pressure, resistively heated diamond anvil cells was used to determine the melt and decomposition boundaries to >15 GPa. The chemical stability of molten TNT was found to be limited, existing in a small domain of pressure-temperature conditions below 2 GPa. Decomposition dominates the phase diagram at high temperatures beyond 6 GPa. From the calculated bulk temperature rise, we conclude that it is unlikely that TNT melts on its principal Hugoniot.

  12. Study of structural phase transitions in (NH 4) 2SnBr 6 by Raman scattering

    NASA Astrophysics Data System (ADS)

    Negita, K.; Nakamura, N.; Chihara, H.

    1980-06-01

    The two successive phase transitions in (NH 4) 2SnBr 6 were examined by low- frequency Raman scattering experiments. Two low frequency modes which were assigned to the rotary modes of SnBr 2-6 ions showed soft-mode like behavior in the lowest temperature phase. It was proposed that the higher phase transition is structural in nature associated with the soft rotary mode of the anions whereas the lower one is of an order-disorder type with respect to the relative orientations of the ammonium ions.

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

    PubMed

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

    2016-06-20

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

  14. Synthesis, stereochemical, structural and biological studies of some 2,6-diarylpiperidin-4-one N(4‧)-cyclohexyl thiosemicarbazones

    NASA Astrophysics Data System (ADS)

    Sethukumar, A.; Udhaya Kumar, C.; Agilandeshwari, R.; Arul Prakasam, B.

    2013-09-01

    A new series of 2,6-diarylpiperidin-4-one N(4')-cyclohexyl thiosemicarbazones (13-23) were synthesized by corresponding 2,6-diarylpiperidin-4-ones (1-11) reaction with cyclohexyl thiosemicarbazide (12). The chemical structures were confirmed by means of IR, one and two dimensional NMR, Mass spectra and single crystal X-ray diffraction analysis. Compounds 13-23, exist in chair conformation with equatorial orientation of all the substituents at piperidine ring except the methyl group at C-5 of compounds 21-23 oriented at axial disposition to stabilize the chair conformation. Single crystal X-ray structural analysis of compound 18, evidences that the configuration about Cdbnd N double bond is syn to C-5 carbon (E-form). All the synthesized compounds were screened their biological activity.

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

    NASA Astrophysics Data System (ADS)

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

    2016-08-01

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

  16. Analysis of 2,4,6-nonatrienal geometrical isomers from male flea beetles, Epitrix hirtipennis and E. fuscula

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Geometrical isomers of 2,4,6-nonatrienal have been reported from a variety of food- and insect-related sources. It was discovered recently that the eggplant flea beetle, Epitrix fuscula, uses the (2E,4E,6Z) and (2E,4E,6E) isomers as components of its male-produced aggregation pheromone. Here, we l...

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

    PubMed Central

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

    2015-01-01

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

  18. 2,4,6,8-Tetrachlorodibenzothiophene in the Newark Bay Estuary: the likely source and reaction pathways.

    PubMed

    Parette, Robert; Pearson, Wendy N

    2014-09-01

    Historic industrial activity along the Newark Bay Estuary has resulted in pollution from a number of contaminants; one of which is 2,4,6,8-tetrachlorodibenzothiophene (2,4,6,8-TCDT), a unique chemical contaminant whose origins have not been adequately explained. This research demonstrates that the probable source of 2,4,6,8-TCDT was the chlorination of phenol produced via the sulfonation method. Thiophenol, the major impurity in this type of phenol, was likely converted to 2,4,6,8-TCDT through one or more pathways during the production of 2,4-dichlorophenol, 2,4-dichlorophenoxyacetic acid (2,4-D), or 2,4,6-trichlorophenol. From a mass balance standpoint, production of these chemicals at an industrial plant along the Passaic River could account for the 2,4,6,8-TCDT in the Newark Bay Estuary. PMID:24997913

  19. The oxidation of 2,6-di-tert-butyl-4-methylphenol

    USGS Publications Warehouse

    Yohe, G.R.; Dunbar, J.E.; Pedrotti, R.L.; Scheidt, F.M.; Lee, F.G.H.; Smith, E.C.

    1956-01-01

    The products formed in the oxidation of 2,6-di-tert-butyl-4-methylphenol with oxygen and sodium hydroxide at about 100?? are 3,5-di-tert-butyl-4-hydroxybenzaldehyde, trimethylacetic acid, an acidic compound C14H22O3, and probably 2,6-di-tert-butylbenzoquinone (which was actually isolated in the similar oxidation of the above-named benzaldehyde), in addition to compounds previously reported. Some of the properties of C14H22O3 are given, and the oxidation of it to 2,3-di-tert-butylsuccinic anhydride is described, but assignment of structure is reserved pending the completion of more experimental work.

  20. Dissolution and transport of 2,4-DNT and 2,6-DNT from M1 propellant in soil.

    PubMed

    Dontsova, Katerina M; Pennington, Judith C; Hayes, Charolett; Simunek, Jiri; Williford, Clint W

    2009-10-01

    Live-fire training exercises can result in particulate propellant contamination on military training ranges and can potentially contaminate ground water. This study was conducted to evaluate dissolution of the 2,4-dinitrotoluene (2,4-DNT) and 2,6-dinitrotoluene (2,6-DNT) from the propellant formulation, M1 (87.6% nitrocellulose, 7.3% 2,4-DNT, 0.57% 2,6-DNT, 1.06% diphenylamine, 3.48% dibutyl phthalate) and their subsequent transport in soil. Batch dissolution studies were followed by saturated column transport experiments. Neat, dissolved 2,4-DNT, and M1 in solid and dissolved forms were used as influent to columns filled with Plymouth loamy sand (mesic, coated Typic Quartzipsamments) from Camp Edwards, MA. Dissolution rates and other fate and transport parameters were determined using the HYDRUS-1D code. M1 dissolution was limited by DNT diffusion from the interior of the pellet, resulting in an exponential decrease in dissolution rate with time. The HYDRUS-1D model accurately described release and transport of 2,4- and 2,6-DNT from M1 propellant. Dissolution rates for M1 in the stirred reactor and column studies were similar, indicating that batch dissolution rates are potentially useful to represent field conditions. PMID:19729186

  1. Km and kcat. values for [6,6,7,7-2H]7,8(6H)-dihydropterin and 2,6-diamino-5-iminopyrimidin-4-one with dihydropteridine reductase.

    PubMed Central

    Armarego, W L; Randles, D; Taguchi, H

    1983-01-01

    The Km and kcat. values for [6,6,7,7-2H]7,8(6H)-dihydropterin and 2,6-diamino-5-iminopyrimidin-4-one were determined for dihydropteridine reductase (EC 1.6.99.10) from two sources. The parameters of the pterin are of the same order as those of the most effective substrates of dihydropteridine reductase. The Km values of the pterin are one order of magnitude smaller than those of the pyrimidinone, although the kcat. values are of the same order. PMID:6870836

  2. New hypodiphosphates of the alkali metals: Synthesis, crystal structure and vibrational spectra of the hypodiphosphates(IV) M2[(H2P2O6)(H4P2O6)] (M=Rb and Cs)

    NASA Astrophysics Data System (ADS)

    Wu, Peng; Wiegand, Thomas; Eckert, Hellmut; Gjikaj, Mimoza

    2012-10-01

    The new hypodiphosphates(IV) Rb2[(H2P2O6)(H4P2O6)] (1) and Cs2[(H2P2O6)(H4P2O6)] (2) were synthesized by soft chemistry reactions from aqueous solutions of hypophosphoric acid and the corresponding heavy alkali-metal carbonates. Their crystal structures were determined by single crystal X-ray diffraction. Both compounds crystallize isotypic in the triclinic space group P-1 with one formula unit in the unit cell. The structures are built up by discrete (H2P2O6)2- and (H4P2O6) units in staggered conformation for the P2O6 skeleton and the corresponding alkali-metal cations. In the (H2P2O6)2- ion the hydrogen atoms are in a "trans-trans" conformation. O·H-O hydrogen bonds between the (H2P2O6)2- and (H4P2O6) groups consolidate the structures into a three-dimensional network. The FT-Raman and 31P and 1H and MAS NMR spectra of the title compounds have been recorded and interpreted, especially with respect to their assignment to the (H2P2O6)2- and (H4P2O6) groups. Thermogravimetric data of 2 have been interpreted in terms of a thermal decomposition model.

  3. Synthesis and Antiplatelet Aggregation Activity Evaluation of some 2-Aminopyrimidine and 2-Substituted-4,6-diaminopyrimidine Derivatives

    PubMed Central

    Esfahanizadeh, Marjan; Mohebbi, Shohreh; Dasht Bozorg, Behnam; Amidi, Salimeh; Gudarzi, Ali; Ayatollahi, Seyed Abdolmajid; Kobarfard, Farzad

    2015-01-01

    A series of novel 2-aminopyrimidine and 2-Substituted-4,6-diaminopyrimidine derivatives have been synthesized and their antiplatelet aggregation activities were assessed against ADP and arachidonic acid-induced platelet aggregation in human plasma using light transmission aggregometry. Among the tested derivatives, compounds Ia, Ib, IB and II16 exhibited the highest antiplatelet aggregation activity (36.75, 72.4, 62.5 and 80 µM). None of the compounds showed satisfactory activity against the aggregation induced by ADP but acceptable activities were observed against the aggregation induced by arachidonic acid. 2- aminopyrimidines were more active than 4,6- diaminopyrimidines in this respect. PMID:25901148

  4. Synthesis and Antiplatelet Aggregation Activity Evaluation of some 2-Aminopyrimidine and 2-Substituted-4,6-diaminopyrimidine Derivatives.

    PubMed

    Esfahanizadeh, Marjan; Mohebbi, Shohreh; Dasht Bozorg, Behnam; Amidi, Salimeh; Gudarzi, Ali; Ayatollahi, Seyed Abdolmajid; Kobarfard, Farzad

    2015-01-01

    A series of novel 2-aminopyrimidine and 2-Substituted-4,6-diaminopyrimidine derivatives have been synthesized and their antiplatelet aggregation activities were assessed against ADP and arachidonic acid-induced platelet aggregation in human plasma using light transmission aggregometry. Among the tested derivatives, compounds Ia, Ib, IB and II16 exhibited the highest antiplatelet aggregation activity (36.75, 72.4, 62.5 and 80 µM). None of the compounds showed satisfactory activity against the aggregation induced by ADP but acceptable activities were observed against the aggregation induced by arachidonic acid. 2- aminopyrimidines were more active than 4,6- diaminopyrimidines in this respect. PMID:25901148

  5. Crystal structure of tetra­wickmanite, Mn2+Sn4+(OH)6

    PubMed Central

    Lafuente, Barbara; Yang, Hexiong; Downs, Robert T.

    2015-01-01

    The crystal structure of tetra­wickmanite, ideally Mn2+Sn4+(OH)6 [mangan­ese(II) tin(IV) hexa­hydroxide], has been determined based on single-crystal X-ray diffraction data collected from a natural sample from Långban, Sweden. Tetra­wickmanite belongs to the octa­hedral-framework group of hydroxide-perovskite minerals, described by the general formula BB’(OH)6 with a perovskite derivative structure. The structure differs from that of an ABO3 perovskite in that the A site is empty while each O atom is bonded to an H atom. The perovskite B-type cations split into ordered B and B′ sites, which are occupied by Mn2+ and Sn4+, respectively. Tetra­wickmanite exhibits tetra­gonal symmetry and is topologically similar to its cubic polymorph, wickmanite. The tetra­wickmanite structure is characterized by a framework of alternating corner-linked [Mn2+(OH)6] and [Sn4+(OH)6] octa­hedra, both with point-group symmetry -1. Four of the five distinct H atoms in the structure are statistically disordered. The vacant A site is in a cavity in the centre of a distorted cube formed by eight octa­hedra at the corners. However, the hydrogen-atom positions and their hydrogen bonds are not equivalent in every cavity, resulting in two distinct environments. One of the cavities contains a ring of four hydrogen bonds, similar to that found in wickmanite, while the other cavity is more distorted and forms crankshaft-type chains of hydrogen bonds, as previously proposed for tetra­gonal stottite, Fe2+Ge4+(OH)6. PMID:25878828

  6. Crystal structure of tetra-wickmanite, Mn(2+)Sn(4+)(OH)6.

    PubMed

    Lafuente, Barbara; Yang, Hexiong; Downs, Robert T

    2015-02-01

    The crystal structure of tetra-wickmanite, ideally Mn(2+)Sn(4+)(OH)6 [mangan-ese(II) tin(IV) hexa-hydroxide], has been determined based on single-crystal X-ray diffraction data collected from a natural sample from Långban, Sweden. Tetra-wickmanite belongs to the octa-hedral-framework group of hydroxide-perovskite minerals, described by the general formula BB'(OH)6 with a perovskite derivative structure. The structure differs from that of an ABO3 perovskite in that the A site is empty while each O atom is bonded to an H atom. The perovskite B-type cations split into ordered B and B' sites, which are occupied by Mn(2+) and Sn(4+), respectively. Tetra-wickmanite exhibits tetra-gonal symmetry and is topologically similar to its cubic polymorph, wickmanite. The tetra-wickmanite structure is characterized by a framework of alternating corner-linked [Mn(2+)(OH)6] and [Sn(4+)(OH)6] octa-hedra, both with point-group symmetry -1. Four of the five distinct H atoms in the structure are statistically disordered. The vacant A site is in a cavity in the centre of a distorted cube formed by eight octa-hedra at the corners. However, the hydrogen-atom positions and their hydrogen bonds are not equivalent in every cavity, resulting in two distinct environments. One of the cavities contains a ring of four hydrogen bonds, similar to that found in wickmanite, while the other cavity is more distorted and forms crankshaft-type chains of hydrogen bonds, as previously proposed for tetra-gonal stottite, Fe(2+)Ge(4+)(OH)6. PMID:25878828

  7. Polymer of phosphonylmethyl-2,4- and -2,6-diamino benzene and polyfunctional monomer

    NASA Technical Reports Server (NTRS)

    Mikroyannidis, J. A. (Inventor); Kourtides, D. A. (Inventor)

    1986-01-01

    A phosphonyl methyl benzene is prepared by nitration to produce a 2,4-dinitro phosphonyl methyl benzene, which is then reduced to a diamino compound. The diamino compound is then used to cure a polymerizable monomer. The diamino compound may be polymerized with polyfunctional epoxides to produce heat and fire resistant polymer structures for making flame and fire resistant polymer structures such as for aircraft secondary structures.

  8. A vibrational spectroscopic study of the phosphate mineral zanazziite - Ca2(MgFe2+)(MgFe2+Al)4Be4(PO4)66(H2O)

    NASA Astrophysics Data System (ADS)

    Frost, Ray L.; Xi, Yunfei; Scholz, Ricardo; Belotti, Fernanda M.; Dias Menezes Filho, Luiz Alberto

    2013-03-01

    Zanazziite is the magnesium member of a complex beryllium calcium phosphate mineral group named roscherite. The studied samples were collected from the Ponte do Piauí mine, located in Itinga, Minas Gerais. The mineral was studied by electron microprobe, Raman and infrared spectroscopy. The chemical formula can be expressed as Ca2.00(Mg3.15,Fe0.78,Mn0.16,Zn0.01,Al0.26,Ca0.14)Be4.00(PO4)6.09(OH)4.00ṡ5.69(H2O) and shows an intermediate member of the zanazziite-greinfeinstenite series, with predominance of zanazziite member. The molecular structure of the mineral zanazziite has been determined using a combination of Raman and infrared spectroscopy. A very intense Raman band at 970 cm-1 is assigned to the phosphate symmetric stretching mode whilst the Raman bands at 1007, 1047, 1064 and 1096 cm-1 are attributed to the phosphate antisymmetric stretching mode. The infrared spectrum is broad and the antisymmetric stretching bands are prominent. Raman bands at 559, 568, 589 cm-1 are assigned to the ν4 out of plane bending modes of the PO4 and HPO4 units. The observation of multiple bands supports the concept that the symmetry of the phosphate unit in the zanazziite structure is reduced in symmetry. Raman bands at 3437 and 3447 cm-1 are attributed to the OH stretching vibrations; Raman bands at 3098 and 3256 are attributed to water stretching vibrations. The width and complexity of the infrared spectral profile in contrast to the well resolved Raman spectra, proves that the pegmatitic phosphates are better studied with Raman spectroscopy.

  9. Deactivation and reaction of excited states of Rb in collisions with H2, CH4 and C2H6

    NASA Astrophysics Data System (ADS)

    Azyazov, Valeriy N.; Torbin, Aleksei P.; Mebel, Alexander M.; Bresler, Sean; Heaven, Michael C.

    2016-03-01

    Alkali vapor lasers commonly use methane (CH4) or ethane (C2H6) to induce energy transfer between the optically pumped level (n2P3/2) and the upper laser level (n2P1/2). A complication is that the alkali metal eventually reacts with the hydrocarbons. The reaction becomes exothermic for alkali atoms that have been excited by energy pooling processes such as Rb(5p)+Rb(5p)→Rb(*)+Rb(5s), where * indicates 6s, 6p or 4d. We have used laser pump-probe methods to examine the reactions of Rb(n2P) with CH4, and C2H6 for states with n=6 and 7. Pump-probe measurements indicated a loss of Rb due to a reaction. Surprisingly, the RbH product was not detected with CH4, and C2H6. High-level ab initio calculations have been used to study the reactive interactions between Rb, methane and ethane.

  10. 2,4,6-Trichloroanisole is a potent suppressor of olfactory signal transduction

    PubMed Central

    Takeuchi, Hiroko; Kato, Hiroyuki; Kurahashi, Takashi

    2013-01-01

    We investigated the sensitivity of single olfactory receptor cells to 2,4,6-trichloroanisole (TCA), a compound known for causing cork taint in wines. Such off-flavors have been thought to originate from unpleasant odor qualities evoked by contaminants. However, we here show that TCA attenuates olfactory transduction by suppressing cyclic nucleotide-gated channels, without evoking odorant responses. Surprisingly, suppression was observed even at extremely low (i.e., attomolar) TCA concentrations. The high sensitivity to TCA was associated with temporal integration of the suppression effect. We confirmed that potent suppression by TCA and similar compounds was correlated with their lipophilicity, as quantified by the partition coefficient at octanol/water boundary (pH 7.4), suggesting that channel suppression is mediated by a partitioning of TCA into the lipid bilayer of plasma membranes. The rank order of suppression matched human recognition of off-flavors: TCA equivalent to 2,4,6-tribromoanisole, which is much greater than 2,4,6-trichlorophenol. Furthermore, TCA was detected in a wide variety of foods and beverages surveyed for odor losses. Our findings demonstrate a potential molecular mechanism for the reduction of flavor. PMID:24043819

  11. Discovery and SAR of 6-alkyl-2,4-diaminopyrimidines as histamine H₄ receptor antagonists.

    PubMed

    Savall, Brad M; Chavez, Frank; Tays, Kevin; Dunford, Paul J; Cowden, Jeffery M; Hack, Michael D; Wolin, Ronald L; Thurmond, Robin L; Edwards, James P

    2014-03-27

    This report discloses the discovery and SAR of a series of 6-alkyl-2-aminopyrimidine derived histamine H4 antagonists that led to the development of JNJ 39758979, which has been studied in phase II clinical trials in asthma and atopic dermatitis. Building on our SAR studies of saturated derivatives from the indole carboxamide series, typified by JNJ 7777120, and incorporating knowledge from the tricyclic pyrimidines led us to the 6-alkyl-2,4-diaminopyrimidine series. A focused medicinal chemistry effort delivered several 6-alkyl-2,4-diaminopyrimidines that behaved as antagonists at both the human and rodent H4 receptor. Further optimization led to a panel of antagonists that were profiled in animal models of inflammatory disease. On the basis of the preclinical profile and efficacy in several animal models, JNJ 39758979 was selected as a clinical candidate; however, further development was halted during phase II because of the observation of drug-induced agranulocytosis (DIAG) in two subjects. PMID:24495018

  12. Biotransformation of 2,4,6-trinitrotoluene in Anabaena sp. cultures

    SciTech Connect

    Pavlostathis, S.G.; Jackson, G.H.

    1999-03-01

    The transformation of 2,4,6-trinitrotoluene (TNT) was investigated in cultures of the cyanobacterium Anabaena sp. by conducting a series of batch assays. 2,4,6-Trinitrotoluene was added to Anabaena sp. cultures in single and consecutive additions, at various initial concentrations, to determine its transformation kinetics, to identify products formed, to evaluate potential toxicity, and to determine the effect of light deprivation on the TNT transformation process. 2,4,6-Trinitrotoluene disappearance occurred only in the presence of Anabaena sp. cultures maintained under a normal 16-h photoperiod. Toxicity leading to culture chlorosis and death was observed in batch systems with an initial TNT concentration greater than 10 mg/L. A low rate and extent of TNT disappearance was observed in light-deprived cultures, which were inhibited even at low TNT concentrations. At pH values between 7.5 and 8.5, azoxy-tetranitrotoluene isomers were detected in both the culture medium and solvent extracts of biomass and accounted for only 20 and 4.4% of the initially added TNT moles, respectively. At a culture pH range between 5.6 and 5.9, achieved by aeration with a 5% CO{sub 2}/air mixture, hydroxylaminodinitrotoluene equimolar to the TNT addition was produced and then depleted from the culture medium with prolonged incubation. Although TNT reduction in Anabaena sp. cultures occurred, yielding low levels of azoxy-tetranitrotoluene isomers or hydroxylaminodinitrotoluene, uptake and other transformation reactions of TNT and/or its transformation products by Anabaena sp. may have taken place. Based on a less than 15% observed increase of biomass concentration over the relatively short incubation periods and by considering the mean biomass concentration constant, the TNT disappearance rate followed pseudo-first-order kinetics. The biomass carbon-normalized TNT disappearance rates in Anabaena sp. cultures were about three orders of magnitude higher than previously reported TNT

  13. Molybdenum disulfide quantum dots as a photoluminescence sensing platform for 2,4,6-trinitrophenol detection.

    PubMed

    Wang, Yong; Ni, Yongnian

    2014-08-01

    Transition metal chalcogenides, especially molybdenum disulfide (MoS2), have recently attracted wide attention from researchers as graphene-analogous materials. However, until now, little literature has reported the synthesis of photoluminescent MoS2 materials and their applications in analytical chemistry. We herein presented a facile bottom-up hydrothermal route for the synthesis of photoluminescent MoS2 quantum dots (QDs) by using sodium molybdate and cysteine as precursors. The prepared MoS2 QDs were characterized by transmission electron microscopy, atomic force microscopy, X-ray photoelectron spectroscopy, Fourier transform infrared spectroscopy, photoluminescence spectroscopy, and UV-vis spectroscopy. The MoS2 QDs were then used as photoluminescent probes to construct a photoluminescence (PL) quenching sensor for detection of 2,4,6-trinitrophenol (TNP). The TNP sensor presented a wide linear range from 0.099 to 36.5 μM with a high detection limit of 95 nM. Furthermore, the sensor displayed a high sensitivity toward TNP over other structurally similar compounds like 2,4,6-trinitrotoluene, p-chlorophenol, phenol, and 2,6-di-tert-butyl-4-methylphenol. To understand the origin of the high sensitivity, we assessed the emission wavelength-dependent PL quenching behavior of MoS2 QDs by the above five compounds using Stem-Volmer equation in detail. The results showed that the novel approach we put forward can satisfactorily explain the interaction mechanisms between MoS2 QDs and the five compounds, and the high sensitivity for TNP very likely originated from a combination of the PL resonance energy transfer, electronic energy transfer, and electrostatic interactions between MoS2 QDs and TNP. Finally, the sensor was successfully applied for detection of TNP in water samples and test papers. PMID:25001878

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

    PubMed Central

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

    2013-01-01

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

  15. Concentrations of organochlorine pesticides and 2,4,6-trichloroanisole in cork bark.

    PubMed

    Olivella, M Àngels; Caixach, Josep; Planas, Carles; Oliveras, Anna; Jové, Patrícia

    2012-02-01

    Organochlorine pesticides are persistent lipophilic organic pollutants and tend to accumulate in growing plants. During growth, cork is in contact with the open air for long periods (9-12 years). Owing to the previous widespread use of organochlorine pesticides and their high persistence in the environment, there is a risk that residues of such pesticides may be present in cork. In this study, the concentrations of 14 organochlorine pesticides-all of which are indicators of environmental pollution-were analyzed in cork bark samples from three regions in Spain and one in Portugal. In addition, the concentrations of 2,4,6-trichlorophenol (TCP) and 2,4,6-trichloroanisole (TCA) were also analyzed. Our results show only very low concentrations of lindane, γ-HCH (<2.6 ng g(-1)) and its byproducts α-HCH (<3.5 ng g(-1)) and β-HCH (<0.6 ng g(-1)). Among the DDT and its metabolites, only two were found: p,p'-DDT was found in a cork sample from Extremadura (0.1 ng g(-1)) and p,p'-DDE was present at a maximum concentration of 2.9 ng g(-1) in a cork sample from Castile-La Mancha. However, all concentrations were well below the legal limit established by Regulation (EC) No. 396/2005 (10 ng g(-1) in foodstuffs). We can conclude, therefore, that the cork samples we studied complied with food safety standards. PMID:22133910

  16. 2-pyrazinylnitrene and 4-pyrimidylnitrene. Ring expansion to 1,3,5-triazacyclohepta-1,2,4,6-tetraene and ring opening to (2-Isocyanovinyl)carbodiimide.

    PubMed

    Addicott, Chris; Wong, Ming Wah; Wentrup, Curt

    2002-11-29

    Tetrazolo[1,5-a]pyrazine/2-azidopyrazine 9T/9A undergo photolysis in Ar matrix at cryogenic temperatures to yield 1,3,5-triazacyclohepta-1,2,4,6-tetraene 21 as the first observable intermediate, and 1-cyanoimidazole 11 and (2-isocyanovinyl)carbodiimide 22 as the final products. The latter tautomerizes to 2-(isocyanovinyl)cyanamide 23 on warming to 40 K. The same intermediate 21 and the same final products are obtained on matrix photolysis of the isomeric tetrazolo[1,5-c]pyrimidine/4-azidopyrimidine 24T/24A. These photolysis results as well as those of the previously reported thermal ring contraction of (15)N-labeled 2-pyrazinyl- and 4-pyrimidylnitrenes to 1-cyanoimidazoles can all be rationalized in terms of selective ring opening of 21 or nitrine 10 to a nitrile ylide zwitterion 28 prior to formation of the final products, 11 and 22. The results are supported by high-level ab initio and DFT calculations (CASPT2-CASSCF(6,6), G3(MP2), and B3LYP/6-31+G) of the energies and IR spectra of the intermediates and products. PMID:12444636

  17. Two tautomeric forms of 2-amino-5,6-dimethylpyrimidin-4-one.

    PubMed

    Hall, Victoria M; Bertke, Jeffery A; Swift, Jennifer A

    2016-06-01

    Derivatives of 4-hydroxypyrimidine are an important class of biomolecules. These compounds can undergo keto-enol tautomerization in solution, though a search of the Cambridge Structural Database shows a strong bias toward the 3H-keto tautomer in the solid state. Recrystallization of 2-amino-5,6-dimethyl-4-hydroxypyrimidine, C6H9N3O, from aqueous solution yielded triclinic crystals of the 1H-keto tautomer, denoted form (I). Though not apparent in the X-ray data, the IR spectrum suggests that small amounts of the 4-hydroxy tautomer are also present in the crystal. Monoclinic crystals of form (II), comprised of a 1:1 ratio of both the 1H-keto and the 3H-keto tautomers, were obtained from aqueous solutions containing uric acid. Forms (I) and (II) exhibit one-dimensional and three-dimensional hydrogen-bonding motifs, respectively. PMID:27256693

  18. Chemically catalyzed uptake of 2,4,6-trinitrotoluene by Vetiveria zizanioides.

    PubMed

    Makris, Konstantinos C; Shakya, Kabindra M; Datta, Rupali; Sarkar, Dibyendu; Pachanoor, Devanand

    2007-07-01

    The efficiency of vetiver grass (Vetiveria zizanioides) in removing 2,4,6-trinitrotoluene (TNT) from aqueous media was explored in the presence of a common agrochemical, urea, used as a chaotropic agent. Chaotropic agents disrupt water structure, increasing solubilization of hydrophobic compounds (TNT), thus, enhancing plant TNT uptake. The primary objectives of this study were to: (i) characterize TNT absorption by vetiver in hydroponic media, and (ii) determine the effect of urea on chemically catalyzing TNT uptake by vetiver grass in hydroponic media. Results showed that vetiver exhibited a high TNT uptake capacity (1.026 mgg(-1)), but kinetics were slow. Uptake was considerably enhanced in the presence of urea, which significantly (p<0.001) increased the 2nd-order reaction rate constant over that of the untreated (no urea) control. Three major TNT metabolites were detected in the roots, but not in the shoot, namely 1,3,5-trinitrobenzene, 4-amino 2,6-dinitrotoluene, and 2-amino 4,6-dinitrotoluene, indicating TNT degradation by vetiver grass. PMID:17240499

  19. Degradation of 2,4,6-trinitrotoluene by P. aeruginosa and characterization of some metabolites

    PubMed Central

    Mercimek, Hatice Aysun; Dincer, Sadik; Guzeldag, Gulcihan; Ozsavli, Aysenur; Matyar, Fatih; Arkut, Afet; Kayis, Fikret; Ozdenefe, Melis Sumengen

    2015-01-01

    Degradation of 2,4,6-trinitrotoluene (TNT), a nitroaromatic explosive found in the soil and ground water, was investigated using Pseudomonas aeruginosa in in vitro experiments . Biodegradable abilitiy of this bacteria was performed with 50 and 75 mg L −1 TNT concentrations in a defined liquid medium for 96 h time period. Treatment of TNT in supernatant samples taken at 0, 6, 12, 24, 48, 72 and 96 h from agitated vessels was followed by reverse-phase high-performance liquid chromatography (HPLC). In cultures supplemented with 50 and 75 mgL −1 TNT, after 96 h of incubation 46% and 59% reduction were detected respectively. Two metabolites as degradation intermediates with nitrite release into the medium, 2,4-dinitrotoluene (2,4-DNT) and 4-aminodinitrotoluene (4-ADNT), were elucidated by thin layer chromatography (TLC) and gas chromatography-mass spectrometry (GC-MS). These findings clearly indicate that Pseudomonas aeruginosa can be used in bioremediation of TNT contaminated sites. PMID:26221094

  20. Crystal structure of 2-amino-7,7-dimethyl-5-oxo-4-(pyridin-4-yl)-5,6,7,8-tetrahydro-4 H-chromene-3-carbonitrile hemihydrate

    NASA Astrophysics Data System (ADS)

    Sharma, N.; Banerjee, B.; Brahmachari, G.; Kant, R.; Gupta, V. K.

    2015-12-01

    The title compound, 2-amino-7,7-dimethyl-5-oxo-4-(pyridin-4-yl)-5,6,7,8-tetrahydro-4 Hchromene-3-carbonitrile was synthesized by multicomponent reaction at room temperature using commercially available urea as inexpensive and environmentally benign organo-catalyst. Its structure was determined by X-ray structure analysis. The crystals are monoclinic, sp. gr. C2/ c, a = 22.010(6), b = 11.0364(10), c = 17.147(4) Å, β = 130.37(4)°, Z = 8, R = 0.0433 for 2377 observed reflections.

  1. Decreased transpiration in poplar trees exposed to 2,4,6-trinitrotoluene

    SciTech Connect

    Thompson, P.L.; Ramer, L.A.; Guffey, A.P.; Schnoor, J.L.

    1998-01-01

    The improper handling of the toxic compound 2,4,6-trinitrotoluene (TNT) has led to the contamination of soil and groundwater, and the uptake of TNT by a variety of plants has been established. This article discusses the effects of various concentrations of the explosive 2,4,6-trinitrotoluene (TNT) on the transpiration of hybrid poplar trees growing in hydroponic media. Transpiration was measured daily by gravimetric means. The rapid removal of TNT from hydroponic solutions was a result of plant uptake and required a daily dosage of TNT to ensure a relatively constant exposure over time. Transpiration decreased with increasing TNT concentrations {ge}5 mg/L. Decreases in transpiration were accompanied by leaf chlorosis and abscission. A comparison between a laboratory study and a pilot-scale experiment showed good scale-up potential.

  2. Electronic structure and spectral-luminescent properties of 1,2,4,6-tetrasubstituted pyridinium salts

    SciTech Connect

    Korunova, A.F.; Krainov, I.P.; Protsenko, E.G.

    1985-09-01

    The structure of the electronic excitation of 1,2,4,6-tetrasubstituted pyridinium salts was studied by quantum-chemical calculations carried out by the SCF PPP CI method, using excitation-localization numbers on the atoms and fragments, and interfragmentary charge transfer numbers. The nature of the absorption bands observed in the spectra and certain structural factors causing the spectral-luminescent properties were established.

  3. 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.

  4. 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.

  5. 2-Amino-4,6-dimethyl-pyrimidine-anthranilic acid (1/1).

    PubMed

    Ebenezer, Samuel; Muthiah, Packianathan Thomas

    2010-01-01

    In the title 1:1 adduct, C(6)H(9)N(3)·C(7)H(7)NO(2), the crystal structure is stabilized by hydrogen bonds involving two different R(2) (2)(8) motifs. One of them is formed by the inter-action of 2-amino-4,6-dimethyl-pyrimidine (AMPY) with the carboxyl group of anthranilic acid (AA) through N-H⋯O and O-H⋯N hydrogen bonds, whereas the other is formed through the inter-action of two centrosymmetrically related pyrimidines involving N-H⋯N hydrogen bonds. These two combined motifs form a heterotetra-mer. The heterotetra-mer sheets are stacked into three-dimensional network. PMID:21580290

  6. 2-Amino-4,6-dimethyl­pyrimidine–anthranilic acid (1/1)

    PubMed Central

    Ebenezer, Samuel; Muthiah, Packianathan Thomas

    2010-01-01

    In the title 1:1 adduct, C6H9N3·C7H7NO2, the crystal structure is stabilized by hydrogen bonds involving two different R 2 2(8) motifs. One of them is formed by the inter­action of 2-amino-4,6-dimethyl­pyrimidine (AMPY) with the carboxyl group of anthranilic acid (AA) through N—H⋯O and O—H⋯N hydrogen bonds, whereas the other is formed through the inter­action of two centrosymmetrically related pyrimidines involving N—H⋯N hydrogen bonds. These two combined motifs form a heterotetra­mer. The heterotetra­mer sheets are stacked into three-dimensional network. PMID:21580290

  7. Aqueous complexation of cadmium, lead, and copper by 2,4,6-trichlorophenolate and pentachlorophenolate

    NASA Astrophysics Data System (ADS)

    Daughney, Christopher J.; Fein, Jeremy B.

    1997-02-01

    The subsurface mobility of metals and polychlorinated phenols occurring together in contaminated groundwaters may be significantly affected by the extent of aqueous complexation between them. However, no previous experimental studies have examined these interactions. In light of this, the aqueous complexation of Cd, Pb, and Cu by both 2,4,6-trichlorophenolate (TCP -) and pentachlorophenolate (PCP -) has been studied at 25°C. Experimental data gathered by ion selective electrode potentiometry and ultraviolet spectrophotometry indicate that metal-chlorophenol complexation occurs, and we interpret the experimental data in terms of a single 1:1 complex in each system. The log stability constants for the complexes, with 2σ errors, are calculated to be: Cd(TCP) +, 2.5 ± 0.3; Pb(TCP) +, 3.0 ± 0.5; Cu(TCP) +, 4.9 ± 0.4; Cd(PCP) +, 2.9 ± 0.3; Pb(PCP) +, 2.8 ± 0.5; and Cu(PCP) +; 4.2 ± 0.4. Based on these values, a simple correlation technique has been applied to estimate stability constants involving other metals and chlorophenols. Calculations using these stability constants suggest that metal-chlorophenolate complexation can drastically alter metal and/or chlorophenol mobilities in contaminated groundwaters.

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

    PubMed Central

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

    2016-01-01

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

  9. FTY-720P Suppresses Osteoclast Formation by Regulating Expression of Interleukin-6 (IL-6), Interleukin-4 (IL-4), and Matrix Metalloproteinase 2 (MMP-2)

    PubMed Central

    Zhang, Dawei; Huang, Yongjun; Huang, Zongwen; Zhang, Rongkai; Wang, Honggang; Huang, Dong

    2016-01-01

    Background Osteoclast formation is closely related to the immune system. FTY720, a new immunosuppressive agent, has some functions in immune regulation. Its main active ingredients become FTY-720P in vivo by phosphorylation modification. The objective of this study was to determine the effects of FTY-720 with various concentrations on osteoclasts in vitro. Material/Methods RAW264.7 cells and bone marrow-derived mononuclear phagocytes (BMMs) were treated with RANKL to obtain osteoclasts in vitro. To investigate the role of FTY-720 in osteoclast formation, trap enzyme staining was performed and the number of osteoclasts was counted. Bone slices were stained with methylene blue, we counted the number of lacunae after bone slices were placed into dishes together with osteoclasts, and we observed the effect and function of FTY-720 in osteoclasts induced by RAW264.7 cells and BMMs. Then, we used a protein array kit to explore the effects of FTY-720P on osteoclasts. Results The results of enzyme trap staining and F-actin staining experiments show that, with the increasing concentration of FTY-720P, the number of osteoclast induced by RAW264.7 cells and BMMs gradually decreased (P<0.05), especially when the FTY-720P concentration reached 1000 ng/ml, and the number of osteoclasts formed was the lowest (P<0.05). With bone lacuna toluidine blue staining, the results also show that, with the increasing concentration of FTY-720P, the number of bone lacuna gradually decreased (P<0.05), and the number of lacunae is lowest when the concentration reached 800 ng/ml. Finally, protein array results showed that IL-4, IL-6, IL-12, MMP-2, VEGF-C, GFR, basic FGF, MIP-2, and insulin proteins were regulated after FTY-720P treatment. Conclusions FTY-720P can suppress osteoclast formation and function, and FTY-720P induces a series of cytokine changes. PMID:27344392

  10. Degradation of 2,4,6-trichlorophenol by Azotobacter sp. strain GP1.

    PubMed Central

    Li, D Y; Eberspächer, J; Wagner, B; Kuntzer, J; Lingens, F

    1991-01-01

    A bacterium which utilizes 2,4,6-trichlorophenol (TCP) as a sole source of carbon and energy was isolated from soil. The bacterium, designated strain GP1, was identified as an Azotobacter sp. TCP was the only chlorinated phenol which supported the growth of the bacterium. Resting cells transformed monochlorophenols, 2,6-dichlorophenol, and 2,3,6-trichlorophenol. Phenol and a number of phenolic compounds, including 4-methylphenol, all of the monohydroxybenzoates, and several dihydroxybenzoates, were very good carbon sources for Azotobacter sp. strain GP1. The organism utilized up to 800 mg of TCP per liter; the lag phase and time for degradation, however, were severely prolonged at TCP concentrations above 500 mg/liter. Repeated additions of 200 mg of TCP per liter led to accelerated degradation, with an optimum value of 100 mg of TCP per liter per h. TCP degradation was significantly faster in shaken than in nonshaken cultures. The optimum temperature for degradation was 25 to 30 degrees C. Induction studies, including treatment of the cells with chloramphenicol prior to TCP or phenol addition, revealed that TCP induced TCP degradation but not phenol degradation and that phenol induced only its own utilization. Per mol of TCP, 3 mol of Cl- was released. 2,6-Dichloro-p-benzoquinone was detected in the resting-cell medium of Azotobacter sp. strain GP1. By chemical mutagenesis, mutants blocked in either TCP degradation or phenol degradation were obtained. No mutant defective in the degradation of both phenols was found, indicating separate pathways for the dissimilation of the compounds. In some of the phenol-deficient mutants, pyrocatechol was found to accumulate, and in some of the TCP-deficient mutants, 2,6-dichlorohydroquinone was found to accumulate. PMID:1892382

  11. Lipophilic and hydrophilic esters of 4-acetyl-2-(2-hydroxyethyl)-5,6-bis(4-chlorophenyl)-2H-pyridazin-3-one as antihypertensive agents.

    PubMed

    Fogt, S W; Scozzie, J A; Heilman, R D; Powers, L J

    1980-12-01

    In an attempt to enhance the antihypertensive activity of 4-acetyl-2-(2-hydroxyethyl)-5,6-bis(4-chlorophenyl)-2H-pyridazin-3-one, 1, a series of lipophilic and hydrophilic esters was synthesized. These derivatives possessed increased lipid and aqueous solubility, respectively. The esters, in general, cause a larger blood-pressure drop than 1 when tested at high doses in the spontaneously hypertensive rat (SHR) model. At lower doses the antihypertensive activity is the same as with 1. PMID:7452699

  12. Fate and metabolism of [15N]2,4,6-trinitrotoluene in soil.

    PubMed

    Weiss, Martin; Geyer, Roland; Russow, Rolf; Richnow, Hans H; Kästner, Matthias

    2004-08-01

    The fates of the labels from [14C] and [15N] trinitrotoluene were analyzed in bioreactors under aerobic conditions in soil treated by a fungal bioremediation process with Stropharia rugosoannulata and in control soil. Up to 17.5% of the 15N label had a different fate than the 14C label. Three N-mineralization processes were identified in detailed experiments with [15N]TNT. About 2% of the 15N label was found as NO3- and NH4+, showing simultaneous processes of direct TNT denitration (I) and reduction with cleavage of the amino groups (II). The enrichment of NO2-/NO3- (up to 7.5 atom% 15N abundance) indicates the formation of Meisenheimer complexes with a denitration of [15N]TNT. A 1.4% of the label was found distributed between N2O and N2. However, the 15N enrichment of the N2O (up to 38 atom%) demonstrated that both N atoms were generated from the labeled TNT and clearly indicates a novel formation process (III). We propose, as an explanation, the generation of N2O by cleavage from condensed azoxy metabolites. In addition, 1.7% of the 15N label was detected as biogenic amino acids in the wheat straw containing the fungus. Overall, 60 to 85% of the applied [15N]TNT was degraded and 52 to 64% was found as nonextractable residues in the soil matrix. Three percent was detected as 2-amino-4,6-dinitrotoluene and 4-amino-2,6-dinitrotoluene. PMID:15352472

  13. 4-(2,4,6-Trimethyl-benz-yl)-1,3-thia-zol-2-amine.

    PubMed

    Maharramov, Abel M; Khalilov, Ali N; Gurbanov, Atash V; Allahverdiyev, Mirze A; Ng, Seik Weng

    2011-01-01

    The methyl-ene C atom in the title compound, C(13)H(16)N(2)S, is connected to a five-membered thia-zole ring and a mesityl substituent. The rings are aligned at 75.4 (1)°. The amino substitutent inter-acts with the ring N atom of an adjacent mol-ecule by an inter-molecular N-H⋯N hydrogen bond, generating a helical chain running along the b axis. PMID:21522463

  14. A one-pot synthesis of 1,6,9,13-tetraoxadispiro(4.2.4.2)tetradecane by hydrodeoxygenation of xylose using a palladium catalyst

    Technology Transfer Automated Retrieval System (TEKTRAN)

    In an effort to expand the number of biobased chemicals available from sugars, xylose has been converted to 1,6,9,13-tetraoxadispiro(4.2.4.2)tetradecane in a one-pot reaction using palladium supported on silica-alumina as the catalyst. The title compound is produced in 35-40% yield under 7 MPa H2 pr...

  15. Synthesis and anti-inflammatory activity of 5-(6-methyl-2-substituted 4-pyrimidinyloxymethyl)-1,3,4-oxadiazole-2-thiones and their 3-morpholinomethyl derivatives.

    PubMed

    Jakubkiene, Virginija; Burbuliene, Milda Malvina; Mekuskiene, Giedrute; Udrenaite, Emilija; Gaidelis, Povilas; Vainilavicius, Povilas

    2003-04-01

    The synthesis of 5-(6-methyl-2-substituted 4-pyrimidinyloxymethyl)-2,3-dihydro-1,3,4-oxadiazole-2-thiones and their 3-morpholinomethyl derivatives and the results of anti-inflammatory activity in vivo are described. Most of the tested compounds exhibited anti-inflammatory activity and some of them were more active than acetylsalicylic acid. PMID:12727542

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

    PubMed

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

    2015-10-15

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

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

    PubMed

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

    2016-04-01

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

  18. Analysis of tautomeric equilibrium in (E)-4,6-dibromo-2-[(4-fluorophenylimino)methyl]-3-methoxyphenol compound.

    PubMed

    Kaştaş, Çiğdem Albayrak; Kaştaş, Gökhan; Gür, Mahmut; Muğlu, Halit; Büyükgüngör, Orhan

    2015-12-01

    In this study, the tautomeric equilibrium between the phenol-imine and keto-amine structural forms of (E)-4,6-dibromo-2-[(4-fluorophenylimino)methyl]-3-methoxyphenol compound has been investigated with experimental (XRD, UV-vis and NMR) and theoretical (DFT and TD-DFT) methods. The results clearly show that structural preference of the compound is definitely depended on its state. Namely, the compound exists in phenol-imine form in the solid state while one or both of these forms can be seen in solvent media. For example, the compound prefers phenol-imine form in benzene while both forms exist in EtOH and DMSO solvents. Coexistence of two forms has been quantified with NMR studies, giving a ratio of 11:9 for phenol and keto structures of the compound in acetone-d6 solvent. PMID:26172460

  19. Perpendicular magnetic anisotropy in Co2Fe0.4Mn0.6Si

    NASA Astrophysics Data System (ADS)

    Ludbrook, B. M.; Ruck, B. J.; Granville, S.

    2016-07-01

    We report perpendicular magnetic anisotropy (PMA) in the half-metallic ferromagnetic Heusler alloy Co2Fe0.4Mn0.6Si (CFMS) in a MgO/CFMS/Pd trilayer stack. PMA is found for CFMS thicknesses between 1 and 2 nm, with a magnetic anisotropy energy density of KU=1.5 ×106 erg/cm3 for tCFMS=1.5 nm. Both the MgO and Pd layer are necessary to induce the PMA. We measure a tunable anomalous Hall effect, where its sign and magnitude vary with both the CFMS and Pd thickness.

  20. 2-Amino-4,6-di­methyl­pyrimidine–sorbic acid (1/1)

    PubMed Central

    Gomathi, Sundaramoorthy; Muthiah, Packianathan Thomas

    2013-01-01

    In the crystal of the title compound, C6H9N3·C6H8O2, the 2-amino-4,6-di­methyl­pyrimidine and sorbic acid mol­ecules are linked through N—H⋯O and O—H⋯N hydrogen bonds, which generate a cyclic bimolecular heterosynthon with an R 2 2(8) graph-set motif. Further, two inversion-related pyrimidine mol­ecules are base-paired via a pair of N—H⋯N hydrogen bonds, forming a cyclic bimolecular homosynthon with a graph-set of R 2 2(8). A discrete hetero tetra­meric supra­molecular unit along the b axis is formed by the fusion of two heterosynthons and one homosynthon. An aromatic π–π inter­action [centroid–centroid distance = 3.7945 (16) Å] is observed between these tetra­meric units. PMID:24109326

  1. Fire resistant polyamide based on 1-(diorganooxyphosphonyl)methyl-2,4- and -2,6diamino benzene

    NASA Technical Reports Server (NTRS)

    Mikroyannidis, J. A. (Inventor); Kourtides, D. A. (Inventor)

    1986-01-01

    1-(Diorganooxyphosphonyl)methyl2,4- and-2,6diamino benzenes are reacted with polyacylhalides and optionally comonomers to produce polyamides which have desirable heat and fire resistance properties. These polymers are used to form fibers and fabrics where fire resistance properties are important, e.g., aircraft equipment and structures.

  2. 40 CFR 721.8965 - 1H-Pyrole-2, 5-dione, 1-(2,4,6-tribromophenyl)-.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ...) TOXIC SUBSTANCES CONTROL ACT SIGNIFICANT NEW USES OF CHEMICAL SUBSTANCES Significant New Uses for Specific Chemical Substances § 721.8965 1H-Pyrole-2, 5-dione, 1-(2,4,6-tribromophenyl)-. (a) Chemical substance and significant new uses subject to reporting. (1) The chemical substance identified as...

  3. Quantum mechanical and experimental analyses of TNT metabolite 2-hydroxylamino-4,6-dinitrotoluene

    NASA Astrophysics Data System (ADS)

    Junk, Thomas; Liu, Yuemin; Li, Zhong; Perkins, Richard; Liu, Yucheng

    2015-01-01

    In this study, a combined quantum mechanical and experimental analyses were performed to investigate crystal structure of the immediate degradation product of TNT, 2-hydroxylamino-4,6-dinitrotoluene (2-HADNT) and to reveal its important chemical properties. Leakage of 2-HADNT has caused serious environmental pollution and therefore raises widespread concerns. In the quantum mechanical analysis, the B3LYP/6-311+G**, B3LYP/aug-c-pVDZ, M06HF/aug-cc-pVDZ, and MP2/aug-cc-pVDZ methods were employed for geometrical optimization and single point calculations of chemical properties of the compound. Such properties include highest unoccupied molecular orbitals (HOMO) - lowest occupied molecular orbitals (LUMO) separation, dipole moment, atomization energy, and vibrational frequencies. Experimental analysis and validation showed that the energy minimized structures acquired from the quantum mechanical analysis were very similar to those obtained by X-ray crystallography. The 6-NO2 groups twist out of plane with respect to the benzene ring in both the crystallographic and energy minimized structures. The 4-NO2 group exhibits co-planarity with the phenyl ring in both the crystallographic and energy minimized structures as well. Unlike TNT, however, the energy barrier to orthogonal conformation is only 3.8 kcal/mol. In addition, considerable discrepancies between results obtained from the MP2 and B3LYP methods were observed, which suggest that it has to be very careful when applying B3LYP method to study such class of compounds. Through this study, a more accurate description of the chemical properties of dispersion-dominated aromatic systems was acquired. The chemical properties found from this study can help researchers to better understand the compound of 2-HADNT and to develop effective management plans for such compound so as to minimize its impact on the environment.

  4. Theoretical studies on 2-diazo-4,6-dinitrophenol derivatives aimed at finding superior propellants.

    PubMed

    Liu, Yan; Wang, Lianjun; Wang, Guixiang; Du, Hongchen; Gong, Xuedong

    2012-04-01

    In an attempt to find superior propellants, 2-diazo-4,6-dinitrophenol (DDNP) and its -NO(2), -NH(2), -CN, -NC, -ONO(2), and -NF(2) derivatives were studied at the B3LYP/6-311++G level of density functional theory (DFT). Sensitivity was evaluated using bond dissociation enthalpies (BDEs) and molecular surface electrostatic potentials. The C-NO(2) bond appears to be the trigger bond during the thermolysis process for these compounds, except for the -ONO(2) and -NF(2) derivatives. Electrostatic potential results show that electron-withdrawing substituents make the charge imbalance more anomalous, which may change the strength of the bond, especially the weakest trigger bond. Most of the DDNP derivatives have the impact sensitivities that are higher than that of DDNP, making them favorable for use as solid propellants in micro-rockets. The theoretical densities (ρ), heats of formation (HOFs), detonation energies (Q), detonation pressures (P), and detonation velocities (D) of the compounds were estimated. The effects of various substituent groups on ρ, HOF, Q, D, and P were investigated. Some derivatives exhibit perfect detonation properties. The calculated relative specific impulses (I (r,sp)) of all compounds except for -NH(2) derivatives were higher than that of DDNP, and also meet the requirements of propellants. PMID:21805131

  5. The three Type 2A protein phosphatases, PP2Ac, PP4c and PP6c, are differentially regulated by Alpha4.

    PubMed

    LeNoue-Newton, Michele L; Wadzinski, Brian E; Spiller, Benjamin W

    2016-06-17

    Alpha4 is a non-canonical regulatory subunit of Type 2A protein phosphatases that interacts directly with the phosphatase catalytic subunits (PP2Ac, PP4c, and PP6c) and is upregulated in a variety of cancers. Alpha4 modulates phosphatase expression levels and activity, but the molecular mechanism of this regulation is unclear, and the extent to which the various Type 2A catalytic subunits associate with Alpha4 is also unknown. To determine the relative fractions of the Type 2A catalytic subunits associated with Alpha4, we conducted Alpha4 immunodepletion experiments in HEK293T cells and found that a significant fraction of total PP6c is associated with Alpha4, whereas a minimal fraction of total PP2Ac is associated with Alpha4. To facilitate studies of phosphatases in the presence of mutant or null Alpha4 alleles, we developed a facile and rapid method to simultaneously knockdown and rescue Alpha4 in tissue culture cells. This approach has the advantage that levels of endogenous Alpha4 are dramatically reduced by shRNA expression thereby simplifying interpretation of mutant phenotypes. We used this system to show that knockdown of Alpha4 preferentially impacts the expression of PP4c and PP6c compared to expression levels of PP2Ac. PMID:27169767

  6. Chemical stability of molten 2,4,6-trinitrotoluene at high pressure

    SciTech Connect

    Dattelbaum, Dana M. Chellappa, Raja S.; Bowden, Patrick R.; Coe, Joshua D.; Margevicius, Madeline A.

    2014-01-13

    2,4,6-trinitrotoluene (TNT) is a molecular explosive that exhibits chemical stability in the molten phase at ambient pressure. A combination of visual, spectroscopic, and structural (x-ray diffraction) methods coupled to high pressure, resistively heated diamond anvil cells was used to determine the melt and decomposition boundaries to >15 GPa. The chemical stability of molten TNT was found to be limited, existing in a small domain of pressure-temperature conditions below 2 GPa. Decomposition dominates the phase diagram at high temperatures beyond 6 GPa. From the calculated bulk temperature rise, we conclude that it is unlikely that TNT melts on its principal Hugoniot.

  7. Hydrogen-bond-directed assemblies of [La(18-crown-6)(H2O)4](BiCl6)·3H2O and [Nd(18-crown-6)(H2O)4](BiCl6)·3.5H2O regulated by different symmetries

    NASA Astrophysics Data System (ADS)

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

    2016-12-01

    The reactions of La2O3 or Nd2O3 with BiCl3 and 18-crown-6 in the presence of excessive hydrochloric acid afforded two ion-pair compounds, namely [La(18-crown-6)(H2O)4](BiCl6)·3H2O (1) and [Nd(18-crown-6)(H2O)4](BiCl6)·3.5H2O (2). Although these two compounds contain similar building blocks, they exhibit two distinct hydrogen-bonded networks, which are mainly induced by the slightly different geometries of their large-sized cationic [Ln(18-crown-6)(H2O)4]3+ components.

  8. 4-(2,4,6-Trimethyl­benz­yl)-1,3-thia­zol-2-amine

    PubMed Central

    Maharramov, Abel M.; Khalilov, Ali N.; Gurbanov, Atash V.; Allahverdiyev, Mirze A.; Ng, Seik Weng

    2011-01-01

    The methyl­ene C atom in the title compound, C13H16N2S, is connected to a five-membered thia­zole ring and a mesityl substituent. The rings are aligned at 75.4 (1)°. The amino substitutent inter­acts with the ring N atom of an adjacent mol­ecule by an inter­molecular N—H⋯N hydrogen bond, generating a helical chain running along the b axis. PMID:21522463

  9. Poly[[penta­aqua­(μ4-pyridine-2,4,6-tri­carboxyl­ato)(μ3-pyridine-2,4,6-tri­carboxyl­ato)disamarium(III)] mono­hydrate

    PubMed Central

    Jin, Yong-Wei; Zhu, Hong-lin

    2012-01-01

    The asymmetric unit of the title compound, {[Sm2(C8H2NO6)2(H2O)5]·H2O}n, contains two independent SmIII ions, two pyridine-2,4,6-tricarboxyl­ate (ptc) ligands, five aqua ligands and one lattice water mol­ecule. One SmIII ion is nine-coordinated by one N and five O atoms from the three ptc ligands and three aqua ligands in a distorted monocapped square antiprismatic geometry, and the other is eight-coordinated by one N and five O atoms from three ptc ligands and two aqua ligands in a 4,4′-bicapped trigonal anti­prismatic geometry. The ptc ligands brigde the SmIII ions into a three-dimensional polymeric framework. Extensive O—H⋯O hydrogen bonding is observed in the crystal structure. PMID:22412433

  10. Biodegradation of TNT (2,4,6-Trinitrotoluene) by Phanerochaete chrysosporium

    SciTech Connect

    Fernando, T.; Bumpus, J.A.; Aust, S.D. )

    1990-06-01

    Extensive biodegradation of TNT (2,4,6-trinitrotoluene) by the white rot fungus Phanerochaete chrysosporium was observed. At an initial concentration of 1.3 mg/liter, 35.4 {plus minus} 3.6% of the ({sup 14}C)TNT was degraded to {sup 14}CO{sub 2} in 18 days. The addition of glucose 12 days after the addition of TNT did not stimulate mineralization, and, after 18 days of incubation with TNT only, about 3.3% of the initial TNT could be recovered. Mineralization of ({sup 14}C)TNT absorbed on soil was also examined. Ground corncobs served as the nutrient for slow but sustained degradation of ({sup 14}C)TNT to {sup 14}CO{sub 2} such that 6.3 {plus minus} 0.6% of the ({sup 14}C)TNT initially present was converted to {sup 14}CO{sub 2} during the 30-day incubation period. Mass balance analysis of liquid cultures and of soil-corncob cultures revealed that polar ({sup 14}C)TNT metabolites are formed in both systems, and high-performance liquid chromatography analyses revealed that less then 5% of the radioactivity remained as undegraded ({sup 14}C)TNT following incubation with the fungus in soil and liquid cultures. When the concentration of TNT in cultures (both liquid and soil) was adjusted to contamination levels that might be found in the environment, i.e., 10,000 mg/kg in soil and 100 mg/liter in water, mineralization studies showed that 18.4 {plus minus} 2.9% and 19.6 {plus minus} 3.5% of the initial TNT was converted to {sup 14}CO{sub 2} in 90 days in soil and liquid cultures, respectively. In both cases (90 days in water at 100 mg/liter and in soil at 10,000 mg/kg) approximately 85% of the TNT was degraded. These results suggest that this fungus may be useful for the decontamination of sites in the environment contaminated with TNT.

  11. Spectroellipsometric studies of sol-gel derived Sr0.6Ba0.4Nb2O6 films

    NASA Astrophysics Data System (ADS)

    Ho, Melanie M. T.; Tang, T. B.; Mak, C. L.; Pang, G. K. H.; Chan, K. Y.; Wong, K. H.

    2006-10-01

    Sr0.6Ba0.4Nb2O6 (SBN) films have been fabricated on (001)Si substrates by a sol-gel technique. The annealing process was carried out in air at various temperatures ranging from 200to700°C. Studies using x-ray diffractometry, high resolution transmission electron microscopy, and scanning electron microscopy showed that polycrystalline films, with a grain size of about 100nm, were obtained only for annealing temperatures ⩾600°C. The optical properties of these sol-gel derived SBN films were studied by spectroscopic ellipsometry (SE). In the analysis of the measured SE spectra, a triple-layer Lorentz model has been developed and used to deduce the optical properties of the SBN films. Our systematic SE measurements revealed that the refractive indices of the SBN films increase with the annealing temperature. This increase is more pronounced at around the crystallization temperature, i.e., between 500 and 600°C. The extinction coefficients of the films also exhibit a similar trend, showing a zero value for amorphous films and larger values for films annealed at above 600°C. Our results demonstrate that while crystallization helps to raise the refractive index of the film due to film densification, it also promotes scattering by grain boundary, resulting in a larger extinction coefficient.

  12. rac-2-tert-Butyl-2,4,5,6,6-penta-chloro-cyclo-hex-3-en-1-one.

    PubMed

    Maharramov, Abel M; Allahverdiyev, Mirza A; Mammadov, Elmar Y; Askerova, Ayten R; Rashidov, Bahruz A

    2011-04-01

    The title compound, C(10)H(11)Cl(5)O, is a chiral mol-ecule with two stereogenic centres. However, it crystallizes as a racemate. One of enanti-omers reveals the relative configuration (2S*,5R*). The cyclo-hexene ring adopts a half-chair conformation. PMID:21754158

  13. Synthesis, characterization and DFT studies of diethyl 4-hydroxy-6-nitro-4H-chromene-2,3-dicarboxylate

    NASA Astrophysics Data System (ADS)

    Dinparast, Leila; Valizadeh, Hassan; Vessally, Esmail; Bahadori, Mir Babak

    2016-02-01

    In the present study, diethyl 4-hydroxy-6-nitro-4H-chromene-2,3-dicarboxylate (DHNC) was synthesized and characterized using FT-IR, 1H and 13CNMR spectroscopy, mass spectrometry and UV-Vis (200-700 nm, in DMSO) spectrum. The structure of the title molecule was optimized at the B3LYP and PBE1PBE levels of theory using 6-311++G(d,p) basis set. The fundamental vibrational modes and chemical shifts of 1H and 13C of the present molecule were calculated using the B3LYP/6-311++G(d,p) and PBE1PBE/6-311++G(d,p) methods. UV-Vis spectrum of the title molecule was also calculated in DMSO and gas phase. The high stability and charge delocalization of DHNC arising from intramolecular hyperconjugative interaction confirmed with the NBO analysis at two DFT methods. Theoretical studies of the molecular orbitals such as HOMO-LUMO energy gap, mapped molecular electrostatic potential (MEP) surfaces and the Mulliken and NBO charges were also performed with the same levels of theory. In this work, the computed results and experimental observations support well each other.

  14. A straightforward and flexible [4 + 2] route to beta-C-naphthyl-2-deoxy-glycosides through tandem hydroboration-ketal reduction: de novo access to C-naphthyl-6-fluoro and 6,6-difluoro 2-deoxyglycosides.

    PubMed

    Nguyen, Quang Vu; Leconte, Stéphane; Brown, Eric; Grée, Danielle; Grée, René; Dujardin, Gilles

    2005-04-01

    [reaction: see text] Under standard hydroboration-oxidation conditions, the dihydropyrans 4 underwent a highly stereocontrolled tandem reaction, involving the expected hydration of the double bond together with the reduction of the ketal moiety. This unprecedented transformation gives rise to a short, [4 + 2]-based synthetic route to (+/-)-beta-C-naphthyl-2-deoxyglycosides 5, which allows a significant structural and functional diversity at C-6. We thus described the first synthesis of (+/-)-C-aryl-6-fluoro and -6,6-difluoro olivosides, via the allylic mono- and difluorides produced by regioselective fluorination of, respectively, hydroxyalkyl and oxoalkyl dihydropyran derivatives. PMID:15787555

  15. Thermal decomposition of 1,2-bis(2,4,6-tribromophenoxy)ethane (BTBPE), a novel brominated flame retardant.

    PubMed

    Altarawneh, Mohammednoor; Dlugogorski, Bogdan Z

    2014-12-16

    1,2-Bis(2,4,6-tribromophenoxy)ethane (BTBPE) is currently one of the most commonly applied novel brominated flame retardants. In this contribution, we analyze in detail the mechanisms pertinent to its thermal decomposition in view of analogous experimental findings. We demonstrate that a 1,3-hydrogen shift, leading to 2,4,6-tribromophenol (M9) and 1,3,5-tribromo-2-(vinyloxy)benzene (M10) molecules, dominates direct scission of O-CH2 bonds up to a temperature of ∼ 680 K. H atom abstraction from CH2 sites, followed by a fission of a C-C bond, produce a 2,4,6-tribromophenoxy radical (M2) and a M10 molecule. Bimolecular condensation reactions involving M2, M9, and M10 generate several congeners of brominated diphenyl ethers and their OH/OCHCH2 substituents, which serve as direct precursors for the formation of polybrominated dibenzo-p-dioxins. Reaction of M9 with a model compound of a hydrocarbon chain preferentially yields M2. Strong adsorption energy of the latter on a radical site of a hydrocarbon chain suggests that mechanisms such as Langmuir-Hinshelwood, Eley-Rideal, and Diels-Alder might be operating during the formation of PBDD/Fs from brominated flame retardants (BFRs). Reactions of alkyl primary/secondary radicals and diradical with the BTBPE molecule proceed via H abstraction from a -CH2- moiety. PMID:25340709

  16. Crystal structure of hexa-prop-2-en-1-yl 4,4',4'',4''',4'''',4'''''-[1,3,5,2λ(5),4λ(5),6λ(5)-tri-aza-triphosphinine-2,2,4,4,6,6-hexa-yl-hexa-kis-(-oxy)]hexa-benzoate.

    PubMed

    Zhu, Jing; Li, Qian; Zheng, Fu-Wei; He, Juan; Qu, Ling-Bo

    2015-12-01

    In the title compound, C60H54N3O18P3, the central phosphazene ring is essentially planar, with an r.m.s. deviation of the six fitted atoms of 0.068 Å. The P-N bond lengths are within the narrow range 1.575 (2)-1.585 (2) Å, indicating the electrons are delocalized within the ring. The two ethenyl benzoate substituents on each P atom are located up and down with respect to the plane of the central P3N3 ring. The atoms of two terminal propenyl groups are disordered over two sets of sites, with refined site-occupancy ratios of 0.249 (12):0.751 (12) and 0.476 (9):0.524 (9). No intermolecular interactions are observed. PMID:26870548

  17. Detection of 2,4-dinitrotoluene and 2,4,6-trinitrotoluene by an Escherichia coli bioreporter: performance enhancement by directed evolution.

    PubMed

    Yagur-Kroll, Sharon; Amiel, Eden; Rosen, Rachel; Belkin, Shimshon

    2015-09-01

    The use of bacterial bioreporters for the detection of buried landmines and other explosive devices has been promoted for over 25 years, and several bacterial sensor strains capable of detecting traces of either 2,4,6-trinitrotoluene (2,4,6-TNT) or 2,4-dinitrotoluene (2,4-DNT) have since been reported. In all cases, however, detection sensitivity failed to reach the levels required to reliably sense the minute concentrations of 2,4-DNT vapors expected to exist in the soil above buried landmines. Here, we report on the application of a directed evolution process to enhance the performance of a previously described E. coli-based bioreporter harboring a plasmid-borne genetic fusion between the yqjF gene promoter and either luxCDABE or gfp genes, generating bioluminescent or fluorescent signals, respectively, in the presence of either 2,4,6-TNT or its main "signature" compound, 2,4-DNT. We have performed four sequential rounds of random mutagenesis to the yqjF promoter region, yielding a fourth-generation sensor that displayed significantly improved 2,4-DNT detection characteristics compared to the wild-type and to previous generations. Luminescence intensity in the presence of aqueous 2,4-DNT increased over 3000-fold, response ratios were improved over 50-fold, detection threshold was reduced by 75 %, and response time was cut down to half. These features were manifested also upon exposure to 2,4-DNT vapors or to 2,4-DNT and 2,4,6-TNT buried in sand. An analysis of the point mutations accumulated in the course of this process indicated that the major contributors to these effects were manipulations of the -35 element of the yqjF gene promoter. PMID:25981994

  18. Synthesis, antiviral and cytotoxic activity of 6-bromo-2,3-disubstituted-4(3H)-quinazolinones.

    PubMed

    Dinakaran, Murugesan; Selvam, Periyaswamy; DeClercq, Erik; Sridhar, Seshaiah Krishnan

    2003-09-01

    In the present study, a series of 6-bromo-2,3-disubstitued-4(3H)-quinazolinones was synthesized by condensation of 6-bromo-2-substituted-benzoxazin-4-one with trimethoprim, pyrimethamine and lamotrigine. The chemical structures of the synthesized compounds were confirmed by means of IR, (1)H-NMR and mass spectral and elemental analysis. The antiviral activity and cytotoxicity of the compounds were tested in E(6)SM (Herpes simplex-1 KOS, Herpes simplex-1 TK-KOS ACV, Herpes simplex-2 G, Vaccinia virus, Vesicular stomatitis virus, Parainfluenza-3 virus, Reovirus-1, Sindbis virus, Coxsackie virus B4 and Punta Toro virus) and HeLa cell culture (Vesicular stomatitis virus, Coxsackie virus B4 and Respiratory syncyticla virus). Investigation of anti-HIV activity was done against replication of HIV-1 (HTLV-III B LAI) in MT-4 cells. 6-Bromo-2-phenyl-3-[(4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]-4(3H)-quinazolinone (4) exhibited the most potent antiviral activity with a MIC of 1.92 microg/ml against vaccinia virus in E(6)SM cell culture. The other compounds did not exhibit antiviral activity nor afford significant cytoprotection to the E(6)SM and HeLa cell culture when challenged with the viruses. The study implies that 4 may possess activity against Pox viruses including variola. In the anti-HIV study, 6-bromo-2-methyl-3-[(4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]-4(3H)-quinazolinone (3) and 6-bromo-2-phenyl-3-[(4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]-4(3H)-quinazolinone (4) exhibited the least cytotoxic concentration (0.424, 0.461 microg/ml) which is an index of the infective viability of mock infected MT-4 cells with HIV-1. None of the compounds exhibited significant anti-HIV activity. PMID:12951471

  19. A preliminary prediction of the (ν2 + ν4) combination band of 34SF6

    NASA Astrophysics Data System (ADS)

    Meskine, M.; Ouardi, O.; Kaarour, A.

    2015-03-01

    Sulfur hexafluoride appears to be a species of growing importance in the field of atmospheric physics and chemistry as a pollutant that can contribute to the greenhouse effect. The infrared spectroscopy of SF6 is essential for quantitative measurements in the atmosphere, is still insufficiently known. In this work, we present a new contribution to this topic concerning (ν24) combination band. The prediction of this band is based on the tensorial formalism and vibrational extrapolation methods developed in Dijon. The effective Hamiltonian contains contribution from the ground state level GS, ν2 and ν4 witch are known from previous studies. The analysis has been performed using nonlinear least squares fit procedure included in the XTDS program to Jup=95.

  20. Reanalysis of MIPAS ESA V6 CH4 and N2O

    NASA Astrophysics Data System (ADS)

    Errera, Q.; Botek, E.; Christophe, Y.; Chabrillat, S.; Skachko, S.; Hegglin, Michaela; Menard, Richard; van Weele, Michiel

    2015-06-01

    This study describes reanalyses of MIPAS CH4 and N2 O observations by the Belgian Assimilation System for Chemical ObsErvations (BASCOE). Here, MIPAS ESA v6 at the optimized spectral resolution and from the nominal mode of observations have been assimilated. The study shows the added value of data assimilation in using the information of the averaging kernels as well as the information of the background error covariance matix. This allows the system to regularize the vertical distribution of CH4 and N2 O, which presents vertical oscillations in the MIPAS ESA observations. The reanalyses agree generally well with ACEFTS v3.5. Nevertheless, irrealistic time discontinuities that come from the assimilated data are found such that filtering/averaging of these reanalyses will be necessary.

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

    PubMed Central

    Müller, Thomas G.; Kraus, Florian

    2015-01-01

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

  2. 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.

  3. Natural Product-Based 6-Hydroxy-2,3,4,6-tetrahydropyrrolo[1,2-a]pyrimidinium Scaffold as a New Antifungal Template

    PubMed Central

    2011-01-01

    Synthetic analogues of the marine-derived class of natural products phloeodictines have been prepared and exhibited potent in vitro fungicidal activities against a broad array of fungal pathogens including drug-resistant strains. The 6-hydroxy-2,3,4,6-tetrahydropyrrolo[1,2-a]pyrimidinium structural moiety with a C12 to C16 aliphatic side chain at C-6 has been shown to be the antifungal pharmacophore and may serve as a new antifungal template for further lead optimization. PMID:21743827

  4. Bis(2,4,6-tri-amino-pyrimidin-1-ium) sulfate penta-hydrate.

    PubMed

    Nimthong, Ruthairat; Chamchong, Siva; Pakawatchai, Chaveng; Mokhagul, Jedsada; Wattanakanjana, Yupa

    2013-01-01

    The asymmetric unit of the title salt, 2C4H8N5 (+)·SO4 (2-)·5H2O, contains four 2,4,6-tri-amino-pyrimidinium (TAPH(+)) cations, two sulfate anions and ten lattice water mol-ecules. Each two of the four TAPH(+) cations form dimers via N-H⋯N hydrogen bonds between the amino groups and the unprotonated pyrimidine N atoms [graph-set motif R 2 (2)(8)]. The (TAPH(+))2 dimers, in turn, form slightly offset infinite π-π stacks parallel to [010], with centroid-centroid distances between pyrimidine rings of 3.5128 (15) and 3.6288 (16) Å. Other amino H atoms, as well as the pyrimidinium N-H groups, are hydrogen-bonded to sulfate and lattice water O atoms. The SO4 (2-) anions and water mol-ecules are inter-connected with each other via O-H⋯O hydrogen bonds. The combination of hydrogen-bonding inter-actions and π-π stacking leads to the formation of a three-dimensional network with alternating columns of TAPH(+) cations and channels filled with sulfate anions and water mol-ecules. One of the sulfate anions shows a minor disorder by a ca 37° rotation around one of the S-O bonds [occupancy ratio of the two sets of sites 0.927 (3):0.073 (3)]. One water mol-ecule is disordered over two mutually exclusive positions with an occupancy ratio of 0.64 (7):0.36 (7). PMID:24109349

  5. Identification and responsibility of 2,4,6-tribromoanisole in musty, corked odors in wine.

    PubMed

    Chatonnet, Pascal; Bonnet, Sandra; Boutou, Stéphane; Labadie, Marie-Dominique

    2004-03-10

    In this work, gas phase chromatography analysis coupled with selective selected ion monitoring (SIM) identified 2,4,6-tribromoanisole (TBA) in wines found on tasting to have significant "musty or corked" character, although they did not contain noteworthy quantities of chloroanisoles or chlorophenols, the contaminants generally reported to cause this type of defect. The perception thresholds were studied, together with contamination conditions during winemaking, storage, and bottle-aging. A "musty" off-odor was perceptible on smelling wine containing as little as 4 ng L(-)(1) TBA, and spoilage may be detected by retro-olfaction at even lower concentrations. TBA, produced by O-methylation of its direct precursor, 2,4,6-tribromophenol, generally comes from sources in the winery environment. This paper is the first to identify the sources of a large number of cases of wines polluted during storage in premises where the atmosphere was contaminated with TBA used recently to treat wood, or originating from much older structural elements of the winery, or from used wooden containers. In certain cases, although the initial source had been eliminated, residual pollution adsorbed on walls could be sufficient to make a building unsuitable for storing wooden barrels and plastics, as well as corks, which have been found to be particularly susceptible to contamination by the TBA in the winery atmosphere. PMID:14995130

  6. Down-regulation of intestinal apical calcium entry channel TRPV6 by ubiquitin E3 ligase Nedd4-2.

    PubMed

    Zhang, Wei; Na, Tao; Wu, Guojin; Jing, Haiyan; Peng, Ji-Bin

    2010-11-19

    Nedd4-2 is an archetypal HECT ubiquitin E3 ligase that disposes target proteins for degradation. Because of the proven roles of Nedd4-2 in degradation of membrane proteins, such as epithelial Na(+) channel, we examined the effect of Nedd4-2 on the apical Ca(2+) channel TRPV6, which is involved in transcellular Ca(2+) transport in the intestine using the Xenopus laevis oocyte system. We demonstrated that a significant amount of Nedd4-2 protein was distributed to the absorptive epithelial cells in ileum, cecum, and colon along with TRPV6. When co-expressed in oocytes, Nedd4-2 and, to a lesser extent, Nedd4 down-regulated the protein abundance and Ca(2+) influx of TRPV6 and TRPV5, respectively. TRPV6 ubiquitination was increased, and its stability was decreased by Nedd4-2. The Nedd4-2 inhibitory effects on TRPV6 were partially blocked by proteasome inhibitor MG132 but not by the lysosome inhibitor chloroquine. The rate of TRPV6 internalization was not significantly altered by Nedd4-2. The HECT domain was essential to the inhibitory effect of Nedd4-2 on TRPV6 and to their association. The WW1 and WW2 domains interacted with TRPV6 terminal regions, and a disruption of the interactions by D204H and D376H mutations in the WW1 and WW2 domains increased TRPV6 ubiquitination and degradation. Thus, WW1 and WW2 may serve as a molecular switch to limit the ubiquitination of TRPV6 by the HECT domain. In conclusion, Nedd4-2 may regulate TRPV6 protein abundance in intestinal epithelia by controlling TRPV6 ubiquitination. PMID:20843805

  7. Kobyashevite, Cu5(SO4)2(OH)6·4H2O, a new devilline-group mineral from the Vishnevye Mountains, South Urals, Russia

    NASA Astrophysics Data System (ADS)

    Pekov, Igor V.; Zubkova, Natalia V.; Yapaskurt, Vasiliy O.; Belakovskiy, Dmitriy I.; Chukanov, Nikita V.; Kasatkin, Anatoly V.; Kuznetsov, Aleksey M.; Pushcharovsky, Dmitry Y.

    2013-04-01

    A new mineral kobyashevite, Cu5(SO4)2(OH)6·4H2O (IMA 2011-066), was found at the Kapital'naya mine, Vishnevye Mountains, South Urals, Russia. It is a supergene mineral that occurs in cavities of a calcite-quartz vein with pyrite and chalcopyrite. Kobyashevite forms elongated crystals up to 0.2 mm typically curved or split and combined into thin crusts up to 1 × 2 mm. Kobyashevite is bluish-green to turquoise-coloured. Lustre is vitreous. Mohs hardness is 2½. Cleavage is {010} distinct. D(calc.) is 3.16 g/cm3. Kobyashevite is optically biaxial (-), α 1.602(4), β 1.666(5), γ 1.679(5), 2 V(meas.) 50(10)°. The chemical composition (wt%, electron-microprobe data) is: CuO 57.72, ZnO 0.09, FeO 0.28, SO3 23.52, H2O(calc.) 18.39, total 100.00. The empirical formula, calculated based on 18 O, is: Cu4.96Fe0.03Zn0.01S2.01O8.04(OH)5.96·4H2O. Kobyashevite is triclinic, Poverline{ 1 } , a 6.0731(6), b 11.0597(13), c 5.5094(6) Å, α 102.883(9)°, β 92.348(8)°, γ 92.597(9)°, V 359.87(7) Å3, Z = 1. Strong reflections of the X-ray powder pattern [ d,Å- I( hkl)] are: 10.84-100(010); 5.399-40(020); 5.178-12(110); 3.590-16(030); 2.691-16(20-1, 040, 002), 2.653-12(04-1, 02-2), 2.583-12(2-11, 201, 2-1-1), 2.425-12(03-2, 211, 131). The crystal structure (single-crystal X-ray data, R = 0.0399) contains [Cu4(SO4)2(OH)6] corrugated layers linked via isolated [CuO2(H2O)4] octahedra; the structural formula is CuCu4(SO4)2(OH)6·4H2O. Kobyashevite is a devilline-group member. It is named in memory of the Russian mineralogist Yuriy Stepanovich Kobyashev (1935-2009), a specialist on mineralogy of the Urals.

  8. Glucopyranosyl-1,4-dihydropyridine as a new fluorescent chemosensor for selective detection of 2,4,6-trinitrophenol.

    PubMed

    Pinrat, Oran; Boonkitpatarakul, Kanokthorn; Paisuwan, Waroton; Sukwattanasinitt, Mongkol; Ajavakom, Anawat

    2015-03-21

    Glucopyranosyl-1,4-dihydropyridine (Glc-DHP) was synthesized as a new fluorescent chemosensor via cyclotrimerization of the β-amino acrylate in the presence of TiCl4. This DHP derivative is soluble in aqueous medium and the solution gives a blue fluorescence signal with a quantum yield of 29%. The fluorescence signal of Glc-DHP was selectively quenched by 2,4,6-trinitrophenol (TNP) with a quenching coefficient (Ksv) of 4.47 × 10(4) and at one of the best reported detection limits of 0.94 μM. The quenching mechanism was confirmed to be of the static type at the low concentration region (less than 50 μM) with the significant quenching effect of competitive absorption starting from the concentration of 50 μM. Even in the real sample (seawater and industrial water), the quenching efficiencies of TNP on the fluorescence emission of Glc-DHP were proven to be at the same level with that of the test in pure water, demonstrating the practicability of the detection. Furthermore, a fluorescent paper sensor could be prepared by immersing the paper into the Glc-DHP solution. The fluorescence of the paper sensor disappeared either by writing with TNP solution or by exposure to TNP vapor. This detection could be observed by the naked eye under black light. The pH effect was proven to be a substantial factor in the quenching mechanism, providing an accurate determination of TNP, 2,4-dinitrophenol (DNP) and 4-nitrophenol (4NP) in real mixed-samples. PMID:25646174

  9. Inelastic X-ray Scattering Investigation of Proper Ferroelastic Transition in LiNH4C4H4O6 • H2O

    NASA Astrophysics Data System (ADS)

    Hasegawa, Takumi; Nagano, Katsuaki; Yukawa, Kouichi; Ogita, Norio; Tsutsui, Satoshi; Baron, Alfred Q. R.; Maeda, Masaki; Udagawa, Masayuki

    2016-01-01

    The acoustic phonon mode of LiNH4C4H4O6 • H2O has been measured by inelastic X-ray scattering from 105 to 285 K. C55 at 105 K vanishes from q = 0 to 0.2, which corresponds to a five-unit cell in a real space length or 3-4 nm. It has been found that the compensation effect of a short-range interaction by a long-range one, longer than 3-4 nm, is important for proper ferroelastic transition.

  10. Radii and albedos of asteroids 1, 2, 3, 4, 6, 15, 51, 433, and 511

    NASA Technical Reports Server (NTRS)

    Cruikshank, D. P.; Morrison, D.

    1973-01-01

    The following radii (in kilometers) and visual geometric albedos are derived for nine asteroids from 10- and 20-micron radiometry: 1 Ceres (540, .06); 2 Pallas (275, .08); 3 Juno (125, .14); 4 Vesta (270, .21); 6 Hebe (110, .16); 15 Eunomia (135, .15); 51 Nemausa (80, .05); 433 Eros (12, .07); and 511 Davida (180, .04). Vesta has the highest albedo measured for an asteroid, while Davida, the lowest-albedo object in the sample, is one of the darkest known objects in the solar system. The median of all asteroid albedos measured to date is 0.1.-

  11. UV photolysis for enhanced phenol biodegradation in the presence of 2,4,6-trichlorophenol (TCP).

    PubMed

    Song, Jiaxiu; Wang, Wenbing; Li, Rongjie; Zhu, Jun; Zhang, Yongming; Liu, Rui; Rittmann, Bruce E

    2016-02-01

    A bacterial strain isolated from activated sludge and identified as Bacillus amyloliquefaciens could biodegrade phenol, but 2,4,6-trichlorophenol (TCP) inhibited phenol biodegradation and biomass growth. UV photolysis converted TCP into dichlorocatechol, monochlorophenol, and dichlorophenol, and this relieved inhibition by TCP. Phenol-removal and biomass-growth rates were significantly accelerated after UV photolysis: the monod maximum specific growth rate (μ(max)) increased by 9% after TCP photolysis, and the half-maximum-rate concentration (K(S)) decreased by 36%. Thus, the major benefit of UV photolysis in this case was to transform TCP into a set of much-less-inhibitory products. PMID:26747251

  12. Photophysics of poly(2,3,4,5,6-pentafluorostyrene) film

    SciTech Connect

    O'Connor, D.B.; Scott, G.W. ); Coulter, D.R.; Miskowski, V.M.; Yavrouian, A. )

    1990-08-09

    The temperature-dependent steady-state emission, emission polarization anisotropy, and fluorescence kinetics of poly(2,3,4,5,6-pentafluorostyrene) film are reported. Two interconverting excited-state conformations of the chromophore have been identified. The fluorescence of the higher energy conformation results from excitation on the red edge of the polymer absorption band at temperatures below 180 K. The energy barrier for conversion of the higher energy conformer to the lower energy conformer is estimated to be E/hc = 27 {plus minus} 7 cm{sup {minus}1}. Electronic energy migration is not evident in this polymer.

  13. Toxicity and mutagenicity of 2,4,-6-trinitrotoluene and its microbial metabolites.

    PubMed Central

    Won, W D; DiSalvo, L H; Ng, J

    1976-01-01

    TNT (2,4,6-trinitrotoluene) of explosive grade is highly toxic to marine forms that included fresh water unicellular green algae (Selenastrum capricornutum), tidepool copepods (Tigriopus californicus), and oyster larvae (Crassostrea gigas), and mutagenic to Salmonella typhimurium. On the basis of mutagenic assays carried out with a set of histidine-requiring strains of the bacterium, TNT was detected as a frameshift mutagen that significantly accelerates the reversion rate of a frameshift tester, TA-98. In contrast, the major microbial metabolites of TNT appeared to be nontoxic and nonmutagenic. Images PMID:773306

  14. Factors affecting 2,4,6-trinitrotoluene degradation in contaminated soil

    SciTech Connect

    Bradley, P.M.; Chapelle, F.H.

    1995-12-31

    Recent microcosm studies at an inactive ordnance works at Weldon Spring, Missouri indicated that the indigenous microorganisms are capable of complete transformation oaf 2,4,6-trinitrotoluene (TNT) within approximately 22 days. However, the continuing presence of TNT at the Weldon Spring site suggests that some combination of environmental factors is inhibiting microbial degradation at the site. This paper briefly summarizes the results of investigations of the effects of carbon substrate availability, soil moisture content, TNT concentration, and oxygen condition on TNT degradation by the microorganisms indigenous to Weldon Spring.

  15. N-15 NMR study of the immobilization of 2,4- and 2,6-dinitrotoluene in aerobic compost

    USGS Publications Warehouse

    Thorn, K.A.; Pennington, J.C.; Kennedy, K.R.; Cox, L.G.; Hayes, C.A.; Porter, B.E.

    2008-01-01

    Large-scale aerobic windrow composting has been used to bioremediate washout lagoon soils contaminated with the explosives TNT (2,4,6- trinitrotoluene) and RDX (hexahydro-1,3,5-trinitro-1,3,5-triazine) at several sites within the United States. We previously used 15N NMR to investigate the reduction and binding of T15NT in aerobic bench -scale reactors simulating the conditions of windrow composting. These studies have been extended to 2,4-dinitrotoluene (2,4DNT) and 2,6-dinitrotoluene (2,6DNT), which, as impurities in TNT, are usually present wherever soils have been contaminated with TNT. Liquid-state 15N NMR analyses of laboratory reactions between 4-methyl-3-nitroaniline-15N, the major monoamine reduction product of 2,4DNT, and the Elliot soil humic acid, both in the presence and absence of horseradish peroxidase, indicated that the amine underwent covalent binding with quinone and other carbonyl groups in the soil humic acid to form both heterocyclic and non-heterocyclic condensation products. Liquid-state 15N NMR analyses of the methanol extracts of 20 day aerobic bench-scale composts of 2,4-di-15N-nitrotoluene and 2,6-di-15N-nitrotoluene revealed the presence of nitrite and monoamine, but not diamine, reduction products, indicating the occurrence of both dioxygenase enzyme and reductive degradation pathways. Solid-state CP/MAS 15N NMR analyses of the whole composts, however, suggested that reduction to monoamines followed by covalent binding of the amines to organic matter was the predominant pathway. ?? 2008 American Chemical Society.

  16. 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.

  17. Spectral and quantum chemical studies on 1,3-bis(N1-4-amino-6-methoxypyrimidinebenzenesulfonamide-2,2,4,4-ethane-1,2-dithiol)-2,4-dichlorocyclodiphosph(V)azane and its erbium complex

    NASA Astrophysics Data System (ADS)

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

    2014-01-01

    Novel 1,3-bis(N1-4-amino-6-methoxypyrimidine-benzenesulfonamide-2,2,4,4-ethane-1,2-dithiol)-2,4-dichlorocyclodiphosph(V)azane (L), was prepared and their coordinating behavior towards the lanthanide ion Er(III) was studied. The structures of the isolated products are proposed based on elemental analyses, IR, UV-VIS., 1H NMR, 13C NMR, 31P NMR, SEM, XRD, mass spectra, effective magnetic susceptibility measurements and thermogravimetric analysis (TGA). Computational studies have been carried out at the DFT-B3LYP/6-31G(d) level of theory on the structural and spectroscopic properties of L and its binuclear Er(III) complex. Different tautomers of the ligand were optimized at the ab initio DFT level. Keto-form structure is about 17.7 kcal/mol more stable than the enol form (taking zpe correction into account). Simulated IR frequencies were scaled and compared with that experimentally measured. TD-DFT method was used to compute the UV-VIS spectra which compared by the measured electronic spectra.

  18. Response of selenium-dependent glutathione peroxidase in the freshwater bivalve Anodonta woodiana exposed to 2,4-dichlorophenol,2,4,6-trichlorophenol and pentachlorophenol.

    PubMed

    Xia, Xichao; Hua, Chunxiu; Xue, Shipeng; Shi, Bingqin; Gui, Gaixia; Zhang, Dongxian; Wang, Xiying; Guo, Lianghong

    2016-08-01

    2,4-dichlorophenol (2,4-DCP), 2,4,6-trichlorophenol (2,4,6-TCP), and pentachlorophenol (PCP) pose a health risk to aquatic organism and humans, and are recognized as persistent priority pollutants. Selenium dependent glutathione peroxidase (Se-GPx) belongs to the family of selenoprotein, which acts mainly as an antioxidant role in the cellular defense system. In the current study, a Se-GPx full length cDNA was cloned from Anodonta woodiana and named as AwSeGPx. It had a characteristic codon at 165TGA167 that corresponds to selenocysteine(Sec) amino acid as U44. The full length cDNA consists of 870 bp, an open reading frame (ORF) of 585 bp encoded a polypeptide of 195 amino in which conserved domain (68LGFPCNQF75) and a glutathione peroxide-1 GPx active site (32GKVILVENVASLUGTT47) were observed. Additionally, the eukaryotic selenocysteine insertion sequence (SECIS) was conserved in the 3'UTR. The AwSeGPx amino acid sequence exhibited a high similarity with that of other Se-GPx. Real-time PCR analysis revealed that AwSeGPx mRNA had a widely distribution, but the highest level was observed in hepatopancreas. AwSeGPx mRNA expression was significantly up-regulated in hepatopancreas, gill and hemocytes after 2,4-DCP, 2,4,6-TCP and PCP exposure. Under similar environment, clams A. woodiana showed a more sensitive to PCP than that of 2,4-DCP and 2,4,6-TCP. These results indicate that AwSeGPx plays a protective role in eliminating oxidative stress derived from 2,4-DCP, 2,4,6-TCP and PCP treatment. PMID:27291351

  19. Quantification of peroxynitrite, superoxide, and peroxyl radicals by a new spin trap hydroxylamine 1-hydroxy-2,2,6,6-tetramethyl-4-oxo-piperidine.

    PubMed

    Dikalov, S; Skatchkov, M; Bassenge, E

    1997-01-01

    The reactions of hydroxylamine 1-hydroxy-2,2,6,6-tetramethyl-4-oxo-piperidine hydrochloride (TEMPONE-H) with peroxynitrite, superoxide and peroxyl radicals were studied. It was shown that under these reactions TEMPONE-H is oxidized into a stable nitroxide 1-hydroxy-2,2,6,6-tetramethyl-4-oxo-piperidi-noxyl (TEMPONE). The reactivity of TEMPONE-H towards reactive oxygen species was compared with the spin traps DMPO and TMIO as well as with DMSO and SOD. The rate constants of reactions of TEMPONE-H with peroxynitrite and superoxide radicals were 6 x 10(9) M(-1)s(-1) and 1.2x10(4) M(-1)s(-1), respectively. Using TEMPONE-H the sensitivity in the detection of peroxynitrite or superoxide radical was about 10-fold higher than using the spin traps DMPO or TMIO. Thus, TEMPONE-H may be used as a spin trap in chemical and biological systems to quantify peroxynitrite and superoxide radical formation. PMID:9020059

  20. Mechanistic and Kinetic Studies on the Homogeneous Gas-Phase Formation of PCTA/DTs from 2,4-Dichlorothiophenol and 2,4,6-Trichlorothiophenol

    PubMed Central

    Xu, Fei; Shi, Xiangli; Li, Yunfeng; Zhang, Qingzhu

    2015-01-01

    Polychlorinated thianthrene/dibenzothiophenes (PCTA/DTs) are sulfur analogues compounds to polychlorinated dibenzo-p-dioxin/dibenzofurans (PCDD/Fs). Chlorothiophenols (CTPs) are key precursors to form PCTA/DTs. 2,4-DCTP has the minimum number of Cl atoms to form 2,4,6,8-tetrachlorinated dibenzothiophenes (2,4,6,8-TeCDT), which is the most important and widely detected of the PCDTs. In this paper, quantum chemical calculations were carried out to investigate the homogeneous gas-phase formation of PCTA/DTs from 2,4-DCTP and 2,4,6-TCTP precursors at the MPWB1K/6-311+G(3df,2p)//MPWB1K/6-31+G(d,p) level. Several energetically feasible pathways were revealed to compare the formation potential of PCTA/DT products. The rate constants of the crucial elementary reactions were evaluated by the canonical variational transition-state (CVT) theory with the small curvature tunneling (SCT) correction over a wide temperature range of 600–1200 K. This study shows that pathways that ended with elimination of Cl step were dominant over pathways ended with elimination of the H step. The water molecule has a negative catalytic effect on the H-shift step and hinders the formation of PCDTs from 2,4-DCTP. This study, together with works already published from our group, clearly illustrates an increased propensity for the dioxin formation from CTPs over the analogous CPs. PMID:26343647

  1. Bipartite bosonic modes and magnetic memory effects in superconducting Sr4V2O6Fe2As2

    NASA Astrophysics Data System (ADS)

    Lee, Jhinhwan; Choi, Seokhwan; Lee, Hyun Jung; Jang, Won-Jun; Ok, Jong Mok; Choi, Hyun Woo; Jung, Jin Oh; Son, Dong Hyun; Suh, Hwan Soo; Semertzidis, Yannis; Kim, Jun Sung

    Using a homemade variable temperature high field spin-polarized STM, we have performed spectroscopic-imaging STM measurement on the parent-state superconductor Sr4V2O6Fe2As2 with each unit cell composed of superconducting FeAs layer sandwiched by two nearly Mott-insulating Sr2VO3 layers. The hybridization between the localized V electrons and the itinerant Fe electrons causes electron transfer to the FeAs bands and generates a Gamma-centered electron pocket, as well as a Fano resonance at -18 meV with signature of Fano lattice. In the QPI measurement, we observed two distinct bosonic modes, i.e. the kinks and the partial replicas of the QPI dispersion with characteristic mode energies around 14 meV and 20 meV respectively, which agree with the self-energies due to two distinct electron-boson mode coupling functions in Migdal approximation. In spin-polarized STM mode, we observed atomic scale magnetic memory effect of the V atoms controlled with low energy (around 50 meV) spin-polarized tunneling current and used it to reveal underlying magnetic domains in the FeAs layer. Variable temperature spin-polarized STM measurements on some known antiferromagnetic materials will also be presented and discussed.

  2. 4-tert-Butyl-pyridinium chloride-4,4'-(propane-2,2-di-yl)bis-(2,6-di-methyl-phenol)-toluene (2/2/1).

    PubMed

    Nielson, Alastair J; Waters, Joyce M

    2014-04-01

    In the title solvated salt, C9H14N(+)·Cl(-)·C19H24O2·0.5C7H7, two mol-ecules of 4,4'-(propane-2,2-di-yl)bis-(2,6-di-methyl-phenol) are linked via O-H⋯Cl hydrogen bonds to two chloride ions, each of which is also engaged in N-H⋯Cl hydrogen bonding to a 4-tert-butyl-pyridinium cation, giving a cyclic hydrogen-bonded entity centred at 1/2, 1/2, 1/2. The toluene solvent mol-ecule resides in the lattice and resides on an inversion centre; the disorder of the methyl group requires it to have a site-occupancy factor of 0.5. No crystal packing channels are observed. PMID:24826127

  3. The metabolism of gamma-2,3,4,5,6-pentachlorocyclohex-1-ene and gamma-hexachlorocyclohexane in rats.

    PubMed

    Grover, P L; Sims, P

    1965-08-01

    1. After intraperitoneal administration, gamma-hexachlorocyclohexane (Gammexane) and gamma-2,3,4,5,6-pentachlorocyclohex-1-ene were converted by rats into 2,3,5- and 2,4,5-trichlorophenol, which were excreted as free phenols and as sulphuric acid and glucuronic acid conjugates. 2. Derivatives of 2,4,5-trichlorophenol and 2,4,5-trichlorophenyl glucosiduronic acid and 2,4-dichlorophenylmercapturic acid were isolated from the urine as metabolites of gamma-2,3,4,5,6-pentachlorocyclohex-1-ene. 3. The phenolic metabolites of gamma-hexachlorocyclohexane and gamma-2,3,4,5,6-pentachlorocyclohex-1-ene isolated from urine were similar to those of 1,2,4-trichlorobenzene, which indicates that the two latter compounds are intermediates in gamma-hexachlorocyclohexane metabolism in rats. PMID:4158352

  4. 40 CFR 721.9750 - 2-Chloro-4,6-bis(substituted)-1,3,5-triazine, dihydrochloride.

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... 40 Protection of Environment 31 2011-07-01 2011-07-01 false 2-Chloro-4,6-bis(substituted)-1,3,5... New Uses for Specific Chemical Substances § 721.9750 2-Chloro-4,6-bis(substituted)-1,3,5-triazine... identified generically as 2-chloro-4,6-bis(substituted)-1,3,5-triazine, dihydrochloride (PMN P-91-659)...

  5. An investigation of new infrared nonlinear optical material: BaCdSnSe4, and three new related centrosymmetric compounds: Ba2SnSe4, Mg2GeSe4, and Ba2Ge2S6.

    PubMed

    Wu, Kui; Su, Xin; Yang, Zhihua; Pan, Shilie

    2015-12-14

    A series of new metal chalcongenides, BaCdSnSe4 (1), Ba2SnSe4 (2), Mg2GeSe4 (3), and Ba2Ge2S6 (4), were successfully synthesized for the first time. Among them, compounds 2 and 4 were prepared by a molten flux method with Zn as the flux. In their structures, all of them have MQ4 (M = Sn, Ge; Q = S, Se) units. For compound 1, the CdSe4 and SnSe4 groups are connected to form CdSnSe6 layers and these layers are linked together by the Ba atoms. Compounds 2 and 3 are composed of isolated MSe4 (M = Sn, Ge) units and charge-balanced by the Ba or Mg atoms, respectively, while compound 4 has infinite ∞(GeS3)n chains, which is different from the structures of the other three compounds that only have isolated MSe4 (M = Sn, Ge) units. The measured IR and Raman data of the title compounds show wide infrared transmission ranges. The experimental band gaps of compounds 1, 2, 3 and were determined to be 1.79, 1.90, and 2.02 eV, respectively. Band structures were also calculated and indicate that their tetrahedral units, such as [SnSe4], [GeS4] and [GeSe4], determine the energy band gaps of the title compounds, respectively. As for compound 1, based on fundamental light at 2.09 μm, the experimental second harmonic generation (SHG) response is about 1.6 times that of the benchmark AgGaS2, which is also consistent with the calculated value. Based on the above results, compound 1 has promising applications in the IR field as a NLO material. PMID:26509847

  6. Two new polytypes of 2,4,6-tri­bromo­benzo­nitrile

    PubMed Central

    Britton, Doyle; Noland, Wayland E.; Tritch, Kenneth J.

    2016-01-01

    Three polymorphs of 2,4,6-tri­bromo­benzo­nitrile (RCN), C7H2Br3N, two of which are novel and one of which is a redetermination of the original structure first determined by Carter & Britton [(1972). Acta Cryst. B28, 945–950] are found to be polytypic. Each has a layer structure which differs only in the stacking of the layers. Each layer is composed of mol­ecules associated through C N⋯Br contacts which form R 2 2(10) rings. Two such rings are associated with each N atom; one with each ortho-Br atom. No new polytypes of 1,3,5-tri­bromo-2-iso­cyano­benzene (RNC) were found but a re-determination of the original structure by Carter et al. [(1977). Cryst. Struct. Commun. 6, 543–548] is presented. RNC was found to be isostructural with one of the novel polytypes of RCN. Unit cells were determined for 23 RCN samples and 11 RNC samples. Polytypes could not be distinguished based on crystal habits. In all four structures, each mol­ecule of the asymmetric unit lies across a mirror plane. PMID:26958382

  7. 6-alkylthio-4-[1-(2,6-difluorophenyl)alkyl]-1H-[1,3,5]triazin-2-ones (ADATs): novel regulators of cell differentiation and proliferation.

    PubMed

    Sbardella, Gianluca; Bartolini, Sara; Castellano, Sabrina; Artico, Marino; Paesano, Nicola; Rotili, Dante; Spadafora, Corrado; Mai, Antonello

    2006-10-01

    Novel triazine analogues of 5-alkyl-2-alkylthio-6-[1-(2,6-difluorophenyl)alkyl]-3,4-dihydropyrimidin-4(3H)-ones (F(2)-DABOs), previously described by us as nonnucleoside HIV-1 reverse transcriptase inhibitors (NNRTIs), were tested for their antiproliferative and cytodifferentiating activity on the A-375 human melanoma cell line. Most of the tested derivatives were effective in decreasing cell proliferation, facilitating morphological differentiation, and reprogramming gene expression. All these effects were reversible upon withdrawal of RT inhibitors. Among the compounds tested, 3 f showed the highest antiproliferative effect, whereas compound 6 c, although not affecting cell proliferation, is endowed with a strong cytodifferentiating effect, which is probably related to a marked upregulation of the e-cad gene. These results support the potential of NNRTIs as valuable antitumor agents. PMID:16944545

  8. A novel solution-phase approach to nanocrystalline niobates: selective syntheses of Sr0.4H1.2Nb2O6.H2O nanopolyhedrons and SrNb2O6 nanorods photocatalysts.

    PubMed

    Liang, Shijing; Wu, Ling; Bi, Jinhong; Wang, Wanjun; Gao, Jian; Li, Zhaohui; Fu, Xianzhi

    2010-03-01

    A novel solution-phase route using Nb(2)O(5).nH(2)O as precursor was developed to selectively synthesize single-crystalline Sr(0.4)H(1.2)Nb(2)O(6).H(2)O nanopolyhedrons and SrNb(2)O(6) nanorods photocatalysts via simply adjusting pH values of the reactive solutions. PMID:20162143

  9. Neutral catecholate derivatives of manganese and iron: Synthesis and characterization of the metal-oxygen cubane-like species M sub 4 (DBCat) sub 4 (py) sub 6 (M = Mn, Fe), the trinuclear complex Mn sub 3 (DBCat) sub 4 (py) sub 4 , and the dimers M sub 2 (DBCat) sub 2 (py) sub n (M = Mn, n = 6; M = Fe, n = 4, 6)

    SciTech Connect

    Shoner, S.C.; Power, P.P. )

    1992-03-18

    The synthesis and characterization of several new catecholate derivatives of manganese and iron are described. The reaction of 3,5-di-tert-butylcatechol (DBCatH{sub 2}) with the amides M(N(SiMe{sub 3}){sub 2}){sub 2} (M = Mn, Fe) in the presence of pyridine (py) affords the title compounds in high yield. The dimers Mn{sub 2}(DBCat){sub 2}(py){sub 6} (1) and Fe{sub 2}(DBCat){sub 2}(py){sub n} (n = 4 (4a), 6 (4b)) are obtained by treatment of catechol with the appropriate amide in pyridine. In hexane or toluene, this reaction gives the tetrametallic species M{sub 4}(DBCat){sub 4}(py){sub 6} (M = Mn (2), Fe (5)) upon the addition of 2 equiv of pyridine or, in the case of 2, by recrystallization of the dimer from toluene. Mn{sub 3}(DBCat){sub 4}(py){sub 4} (3) is obtained by slow air oxidation of 2 or by addition of 1/3 equiv of 3,5-di-tert-butyl-o-benzoquinone to the reaction of Mn(N(SiMe{sub 3}){sub 2}){sub 2} with DBCatH{sub 2} in hexane with subsequent addition of pyridine. Compounds 1-5 were characterized by infrared, UV-visible, {sup 1}H NMR, and EPR spectroscopy and X-ray crystallography.

  10. 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.

  11. The high-pressure phase behavior and compressibility of 2,4,6-trinitrotoluene

    SciTech Connect

    Stevens, Lewis L.; Velisavljevic, Nenad; Hooks, Daniel E.; Dattelbaum, Dana M.

    2008-10-24

    The phase stability and isothermal compression behavior of 2,4,6-trinitrotoluene (TNT) have been established to 26.5 GPa using angle-dispersive x-ray diffraction. P-V isotherms derived from the high-pressure x-ray spectra displayed a slight density hysteresis around 4.0 GPa and a sharp discontinuity at - 20.0 GPa. The latter transition is ascribed to a monoclinic-to-orthorhombic first-order phase transition in TNT. The conversion of the isothermal P-V data to the shock velocity-particle velocity plane revealed a deviation from linearity at low u{sub p}, a cusp associated with the phase transition at high u{sub p}, and general agreement with the wealth of unreacted Hugoniot data on TNT.

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

    DOEpatents

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

    1991-03-05

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

  13. Dielectric and magnetic behavior of nanocrystalline Cu0.4Co0.6Fe2O4 ferrite

    NASA Astrophysics Data System (ADS)

    Jadoun, Priya; Sharma, Jyoti; Prashant, B. L.; Dolia, S. N.; Bhatnagar, Deepak; Saxena, V. K.

    2016-05-01

    The mixed copper cobalt ferrite nanoparticles (Cu0.4Co0.6Fe2O4) have been synthesized by sol-gel auto combustion route with aqueous metal nitrates and citric acid as the precursor. The crystal structure has been analyzed by X-Ray diffraction (XRD) method. XRD reveals the formation of single phase cubic spinel structure. The Scanning Electron Microscopy (SEM) is used for morphological studies. The dielectric measurements at room temperature show the decrease in dielectric constant with increasing frequency which is attributed to Maxwell Wagner model and conduction mechanism in ferrites.The magnetic measurements show ferromagnetic behavior at room temperature and large coercivity is observed on cooling down the temperature to 20K.

  14. Synthesis, structural, optical and thermal studies on 3,5-diethyl-2, 6-di (4-methoxyphenyl)-4-oxopiperidinium chloride

    NASA Astrophysics Data System (ADS)

    Yuvaraj, V.; Jauhar, RO. MU.; NizamMohideen, M.; Rajarajan, G.; Arockiadoss, M.; Savithiri, S.; Murugakoothan, P.

    2016-11-01

    A new organic compound 3, 5-diethyl-2, 6-di(4-methoxyphenyl)-4-oxopiperidinium chloride (DMOC) was synthesized and its crystals were grown from an ethanolic solution adopting slow evaporation solution growth technique. The structure of the grown crystal was analyzed by single crystal X-ray diffraction study. The compound crystallizes in the orthorhombic system with space group Pnma. 1H and 13C Fourier transform nuclear magnetic resonance spectra of DMOC were recorded to elucidate its molecular structure. UV-vis-NIR spectral study showed that the grown crystal is transparent in the entire visible region. The thermal stability of DMOC was studied by thermogravimetric and differential thermal (TG-DTA) analyses.

  15. Dual Role of Endogenous Serotonin in 2,4,6-Trinitrobenzene Sulfonic Acid-Induced Colitis

    PubMed Central

    Rapalli, Alberto; Bertoni, Simona; Arcaro, Valentina; Saccani, Francesca; Grandi, Andrea; Vivo, Valentina; Cantoni, Anna M.; Barocelli, Elisabetta

    2016-01-01

    Background and Aims: Changes in gut serotonin (5-HT) content have been described in Inflammatory Bowel Disease (IBD) and in different experimental models of colitis: the critical role of this monoamine in the pathogenesis of chronic gastrointestinal inflammation is gradually emerging. Aim of the present study was to evaluate the contribution of endogenous 5-HT through the activation of its specific receptor subtypes to the local and systemic inflammatory responses in an experimental model of IBD. Materials and Methods: Colitis was induced by intrarectal 2,4,6-TriNitroBenzene Sulfonic acid in mice subacutely treated with selective antagonists of 5-HT1A (WAY100135), 5-HT2A (Ketanserin), 5-HT3 (Ondansetron), 5-HT4 (GR125487), 5-HT7 (SB269970) receptors and with 5-HT1A agonist 8-Hydroxy-2-(di-n-propylamino)tetralin. Results: Blockade of 5-HT1A receptors worsened TNBS-induced local and systemic neutrophil recruitment while 5-HT1A agonist delayed and mitigated the severity of colitis, counteracting the increase in colonic 5-HT content. On the contrary, blockade of 5-HT2A receptors improved global health conditions, reduced colonic morphological alterations, down-regulated neutrophil recruitment, inflammatory cytokines levels and colonic apoptosis. Antagonism of 5-HT3, 5-HT4, and 5-HT7 receptor sites did not remarkably affect the progression and outcome of the pathology or only slightly improved it. Conclusion: The prevailing deleterious contribution given by endogenous 5-HT to inflammation in TNBS-induced colitis is seemingly mediated by 5-HT2A and, to a lesser extent, by 5-HT4 receptors and coexists with the weak beneficial effect elicited by 5-HT1A stimulation. These findings suggest how only a selective interference with 5-HT pro-inflammatory actions may represent an additional potential therapeutic option for intestinal inflammatory disorders. PMID:27047383

  16. Degradation of 2-sec-butyl-4,6-dinitrophenol (dinoseb) by Clostridium bifermentans KMR-1.

    PubMed Central

    Hammill, T B; Crawford, R L

    1996-01-01

    A strain of Clostridium bifermentans, KMR-1, degraded 2-sec-butyl-4,6-dinitrophenol (dinoseb) to a level below the limit of detection by high-performance liquid chromatography (0.5 mg/liter) within 96 h, with no accumulation of aromatic intermediates. KMR-1 could not utilize dinoseb as a sole carbon or energy source, and degradation occurred via cometabolism in the presence of a fermentable carbon source. KMR-1 mineralized some dinoseb in anaerobic cultures, evolving 7.2% of the radioactive label in U-ring 14C-labeled dinoseb as 14CO2. The remaining anaerobic degradation products were incubated with aerobic soil bacteria, and 35.4% of this residual radioactive label was evolved as 14CO2. During this mineralization experiment, 38.9% of the initial label was evolved as 14CO2 after both anaerobic and aerobic phases. This is the first demonstration of dinoseb degradation by a pure microbial culture. PMID:8633886

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

    NASA Astrophysics Data System (ADS)

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

    2016-01-01

    Nine new coordination compounds, namely, [Co(HDSPTP)2(H2O)44H2O (H2DSPTP=4'-(2,4-disulfophenyl)-3,2':6'3"-terpyridine, 1 and 2), {[Ni(DSPTP)(H2O)4]·3H2O}n (3), {[Cu(HDSPTP)2(H2O)3]·8H2O}n (4), {[Cu(HDSPTP)2(H2O)3]·6H2O}n (5), {[Cu(DSPTP)(H2O)2]·H2O}n (6), {[Zn(DSPTP)(H2O)22H2O}n (7), {[Cd(DSPTP)(H2O)22H2O}n (8), and [Ag2(DSPTP)(H2O)]n (9), were constructed based on a new ligand containing both terpyridyl and sulfo groups. The reactions of H2DSPTP with Co(NO3)2.6H2O resulted in two mononuclear complexes (compounds 1 and 2). They are polymorphisms that display different hydrogen bonding networks. They are selectively synthesized by altering the added alkalis. The reaction of H2DSPTP with Ni(NO3)2·6H2O resulted in a 1D "S-shaped" coordination chain (compound 3). The reactions of Cu(II) with H2DSPTP at different pH value resulted in the following three compounds: two kinds of 1D chains obtained at pH 3.0 and 4.0 for compounds 4 and 5, respectively, and a 3D framework based on binuclear ring units with 4-connected sra topology (Compound 6). The reactions of H2DSPTP with ds-block ions resulted in the following three compounds: a Zn(II) (compound 7) and a Cd(II) (compound 8) 3D frameworks with structures similar to that in compound 6, and a 3D framework based on tetranuclear Ag(I) SBUs with binodal (4,8)-connected flu type 3D framework topology. The structural diversity is mainly attributed to the rich coordination modes (from monodentate to μ7-mode) and conformations (cis-cis and cis-trans) of HDSPTP-/DSPTP2- ligands and the metal center and can be controllable synthesized by altering the alkalis, and pH value. Thermal stability of all compounds was performed, and the thermal behaviors of compounds 6 and 8 were further explored by PXRD. Compound 6 exhibits low thermal stability and undergo a crystalline-crystalline-amorphous phase transition as temperature increases from 25 °C to 200 °C, and show amorphous-crystalline phase transition when rehydrated

  18. Antimosquito properties of 2-substituted phenyl/benzylamino-6-(4-chlorophenyl)-5-methoxycarbonyl-4-methyl-3,6-dihydropyrimidin--ium chlorides against Anopheles arabiensis.

    PubMed

    Narayanaswamy, Venugopala K; Gleiser, Raquel M; Chalannavar, Raju K; Odhav, Bharti

    2014-03-01

    Eight novel dihydropyrimidine analogs named DHPM1-DHPM8 was synthesized in their hydrochloride salt form using one pot synthesis between methyl 2-chloro-4-(4-chlorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate and substituted arylamines in isopropanol. The antimosquito effect of the test compounds were assessed against the adult mosquito Anopheles arabiensis. For adulticidal properties the test compounds were sprayed onto ceramic tiles and screened using the cone bio-assay method. The larvicidal activity was tested by monitoring larval mortality daily and up to 3 days of exposure. Repellency properties were tested in a feeding-probe assay using unfed female Anopheles arabiensis. Compounds DHPM1, DHPM4, DHPM5 and DHPM6 exerted larval mortality equivalent to temephos (trade name Abate, a commercial larvicidal compound). Compounds DHPM1 to DHPM5 repelled or knocked down 92 to 98% of mosquitoes exposed to rodent skin treated with the compounds. None of the compounds showed any significant activity against the adult mosquito Anopheles arabiensis. PMID:24506684

  19. Infrared and polarized Raman spectra of LiNa 3(MoO 4) 2·6H 2O

    NASA Astrophysics Data System (ADS)

    Isaac, Mary; Nayar, V. U.; Makitova, D. D.; Tkachev, V. V.; Atovmjan, L. O.

    1997-05-01

    The analysis of the infrared and polarized Raman spectra of LiNa 3(MoO 4) 2·6H 2O is reported. The splitting of the nondegenerate symmetric stretching mode in all orientations confirms the presence of two crystallographically independent MoO 42- anions in the crystal. The linear distortion in MoO 4 tetrahedra is found to be greater than the angular distortion. Bands in the stretching region of water indicate the presence of crystallographically different water molecules and hydrogen bonds of varying strengths. The assignments of H 2O bands are confirmed by observing the corresponding bands in the deuterated compounds.

  20. 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.

  1. Supramolecular hydrogen-bonding patterns in the organic-inorganic hybrid compound bis(4-amino-5-chloro-2,6-dimethylpyrimidinium) tetrathiocyanatozinc(II)-4-amino-5-chloro-2,6-dimethylpyrimidine-water (1/2/2).

    PubMed

    Karthikeyan, Ammasai; Zeller, Matthias; Thomas Muthiah, Packianathan

    2016-04-01

    Zinc thiocyanate complexes have been found to be biologically active compounds. Zinc is also an essential element for the normal function of most organisms and is the main constituent in a number of metalloenzyme proteins. Pyrimidine and aminopyrimidine derivatives are biologically very important as they are components of nucleic acids. Thiocyanate ions can bridge metal ions by employing both their N and S atoms for coordination. They can play an important role in assembling different coordination structures and yield an interesting variety of one-, two- and three-dimensional polymeric metal-thiocyanate supramolecular frameworks. The structure of a new zinc thiocyanate-aminopyrimidine organic-inorganic compound, (C6H9ClN3)2[Zn(NCS)42C6H8ClN3·2H2O, is reported. The asymmetric unit consist of half a tetrathiocyanatozinc(II) dianion, an uncoordinated 4-amino-5-chloro-2,6-dimethylpyrimidinium cation, a 4-amino-5-chloro-2,6-dimethylpyrimidine molecule and a water molecule. The Zn(II) atom adopts a distorted tetrahedral coordination geometry and is coordinated by four N atoms from the thiocyanate anions. The Zn(II) atom is located on a special position (twofold axis of symmetry). The pyrimidinium cation and the pyrimidine molecule are not coordinated to the Zn(II) atom, but are hydrogen bonded to the uncoordinated water molecules and the metal-coordinated thiocyanate ligands. The pyrimidine molecules and pyrimidinium cations also form base-pair-like structures with an R2(2)(8) ring motif via N-H...N hydrogen bonds. The crystal structure is further stabilized by intermolecular N-H...O, O-H...S, N-H...S and O-H...N hydrogen bonds, by intramolecular N-H...Cl and C-H...Cl hydrogen bonds, and also by π-π stacking interactions. PMID:27045184

  2. All-cis 1,2,3,4,5,6-hexafluorocyclohexane is a facially polarized cyclohexane

    NASA Astrophysics Data System (ADS)

    Keddie, Neil S.; Slawin, Alexandra M. Z.; Lebl, Tomas; Philp, Douglas; O'Hagan, David

    2015-06-01

    The highest-energy stereoisomer of 1,2,3,4,5,6-hexafluorocyclohexane, in which all of the fluorines are ‘up’, is prepared in a 12-step protocol. The molecule adopts a classic chair conformation with alternate C-F bonds aligned triaxially, clustering three highly electronegative fluorine atoms in close proximity. This generates a cyclohexane with a high molecular dipole (μ = 6.2 D), unusual in an otherwise aliphatic compound. X-ray analysis indicates that the intramolecular Fax···Fax distances (˜2.77 Å) are longer than the vicinal Fax···Feq­ distances (˜2.73 Å) suggesting a tension stabilizing the chair conformation. In the solid state the molecules pack in an orientation consistent with electrostatic ordering. Our synthesis of this highest-energy isomer demonstrates the properties that accompany the placement of axial fluorines on a cyclohexane and the unusual property of a facially polarized ring in organic chemistry. Derivatives have potential as new motifs for the design of functional organic molecules or for applications in supramolecular chemistry design.

  3. (2S)-2-[(2S*,5R*,6R*)-5,6-Dimeth­oxy-5,6-dimethyl-1,4-dioxan-2-yl]-1-[(S)-1,1-dimethyl­ethylsulfon­yl]aziridine

    PubMed Central

    Moragas Solà, Toni; Lewis, William; Bettigeri, Sampada V.; Stockman, Robert A.; Forbes, David C.

    2010-01-01

    The reaction of a sulfur ylide with a chiral non-racemic sulfinyl imine afforded the desired aziridine in excellent yield and subsequent oxidation of the sulfinyl moiety dissolved in anhydrous dichloro­methane using a 75% aqueous solution of 3-chloro­per­oxy­benzoic acid afforded the title compound, C14H27NO6S. The configuration of the newly formed stereogenic center at the point of attachment of the 1,4-dioxane ring to the aziridine ring is S. The configurations of the pre-existing sites 2-, 5-, and 6-positions of the 1,4-dioxane ring prior to reaction of sulfinyl imine with the sulfur ylide are S, R, and R, respectively. The C—N bond lengths of the aziridine are 1.478 (2) and 1.486 (2) Å. PMID:21589609

  4. The BPS spectrum of the 4d {N}=2 SCFT's H 1, H 2, D 4, E 6, E 7, E 8

    NASA Astrophysics Data System (ADS)

    Cecotti, Sergio; Del Zotto, Michele

    2013-06-01

    Extending results of 1112.3984, we show that all rank 1 {N}=2 SCFT's in the sequence H 1, H 2, D 4 E 6, E 7, E 8 have canonical finite BPS chambers containing precisely 2 h(F) = 12(∆ - 1) hypermultiplets. The BPS spectrum of the canonical BPS chambers saturates the conformal central charge c, and satisfies some intriguing numerology.

  5. Effects of 2-(4-Methoxyphenyl)-5, 6-trimethylene-4H-1, 3, 2-oxathiaphosphorine-2-sulfide on biomarkers of Mediterranean clams Ruditapes decussatus.

    PubMed

    Sellami, Badreddine; Aouani, Iyadh; Maalaoui, Aziza; Dellali, Mohamed; Aïssa, Patricia; Touil, Soufiane; Sheehan, David; Mahmoudi, Ezzeddine; Hamouda, Beyrem

    2015-10-01

    The effects of exposure to a novel synthetic organophosphorus compound, 2-(4-Methoxyphenyl)-5, 6-trimethylene-4H-1, 3, 2-oxathiaphosphorine-2-sulfide (OMTOS) concentrations (Control=0, C1=0.01, C2=0.1, C3=1 and C4=10μg/L) were investigated in the clam Ruditapes decussatus. Vitellogenin (Vg)-like protein levels in haemolymph from males and females were investigated. Concentrations of 1μg/L and 10μg/L significantly decreased Vg levels in male haemolymph after 7 days, whereas significant variations were only found in females treated with 10μg/L. On the other hand, superoxide dismutase (SOD), catalase (CAT) and acetylcholinesterase activities (AChE) in whole soft tissue were measured after 2, 4 and 7 days of exposure to the same series of concentrations. After 2 days of exposure, 0.1, 1, and 10μg/L of OMTOS increased SOD activity significantly, but this decreased with 10μg/L after 4 and 7 days. No changes in CAT activity were observed after 2 days compared to controls. OMTOS significantly reduced AChE activity after 4 and 7 days in treated clams with the highest concentration 10μg/L, but it did not induce significant variations at the other concentrations tested. Our study demonstrates that OMTOS alters biochemical parameters in R. decussatus, even at low concentrations, and suggests differing modes of action of the contaminant. Using clams is a powerful tool to provide valuable insights into possible mechanisms of environmental toxicity of novel synthetic organic products both in non-target organisms and the marine ecosystem. Additionally, our results highlight that biomarker responses facilitate elucidation of putative mechanisms of action of OMTOS in non-target species. PMID:26093108

  6. Supramolecular aggregation of regioregular poly(4-alkyl-2,6-quinoline)s.

    PubMed

    Chen, S H; Zhu, Yan; Jenekhe, Samson A; Su, A C; Chen, S A

    2007-11-01

    Phase behavior and morphological features of regioregular, n-type semiconducting poly(4-alkyl-2,6-quinoline)s were examined in detail via a combination of thermal, microscopic, and diffraction methods. Two members (P4OQ and P4DQ, with n-octyl and n-decyl substitutions, respectively) in this series were selected as representatives. Results indicate the dominance of lamellar mesophase throughout the experimentally accessed temperature range (from ambient to above 300 degrees C), with lamellar spacing well-correlated with side-chain length and temperature. Optical textures observed via polarized light microscopy reveal clear domain-wall features in P4OQ but more solid-like characteristics for P4DQ; improved lamellar order was also observed for P4DQ as compared to P4OQ. These signify stronger tendency toward supramolecular self-assembly with increasing side-chain length. A model of molecular arrangement in the lamellar mesophase in which the free volume is identified as the gap between tips of extended (and interdigitated) side chains and the backbone of the neighboring chain is proposed to account for the observed variation of layer spacing with side-chain length and temperature. The presence of nanodomains (similar to those previously reported for p-type conjugated polymers) is also identified in the present n-type series, implying general existence of this inherent morphological heterogeneity in semiconducting hairy-rod polymers. This means that molecular aggregation is determined solely by ground-state intermolecular forces; differences in carrier transport characteristics are irrelevant during morphological development. Origins of these nanodomains are discussed in terms of backbone folding (via inherent chemical defects or elastic bending) as well as fringed-micelle aggregates. PMID:17929859

  7. 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...

  8. Crystal structure of 4-azido­methyl-6-isopropyl-2H-chromen-2-one

    PubMed Central

    Krishnamurthy, M. S.; Begum, Noor Shahina; Shamala, D.; Shivashankar, K.

    2015-01-01

    In the title mol­ecule, C13H13N3O2, the benzo­pyran ring system is essentially planar, with a maximum deviation of 0.017 (1) Å. In the crystal, weak C—H⋯O hydrogen bonds link mol­ecules into ladders along [010]. In addition, π–π inter­actions between inversion-related mol­ecules, with centroid–centroid distances in the range 3.679 (2)–3.876 (2) Å, complete a two-dimensional network parallel to (001). PMID:26029427

  9. Adsorption of 2,4,6-trinitrotoluene on carboxylated porous polystyrene microspheres

    NASA Astrophysics Data System (ADS)

    Ye, Zhengfang; Meng, Qingqiang; Lu, Shengtao

    2012-02-01

    Large-pore-size (150 nm) polystyrene (PSt) microspheres were carboxylated with phthalic anhydride (PA) through Friedel-Crafts acetylation to study the adsorption of 2,4,6-trinitrotoluene (TNT) on this material from aqueous solution. The scanning electron microscope (SEM) images and mercury porosimetry measurements (MPM) of the microspheres showed that the pore structure was unchanged during the reaction. High adsorption capacity (11.2 mg g-1 of suction-dried adsorbent) and adsorption rate (33.9 mg g-1 h-1) for TNT were observed during the study. As shown by the adsorption isotherm, the adsorption of TNT on PA-PSt can be described by the Freundlich adsorption equation, indicating heterogeneous adsorption process. On-column adsorption of TNT on PA-PSt and elution indicated that TNT can be completely removed from aqueous solution and condensed into acetone.

  10. The high-pressure phase stability of 2,4,6-trinitrotoluene (TNT)

    NASA Astrophysics Data System (ADS)

    Bowden, P. R.; Chellappa, R. S.; Dattelbaum, D. M.; Manner, V. W.; Mack, N. H.; Liu, Z.

    2014-05-01

    2,4,6-trinitrotoluene (TNT) is a widely used explosive that is relatively insensitive to initiation by shock loading. While the detonation properties of TNT have been extensively reported, the high pressure-temperature (P-T) stability of TNT has not been investigated in detail. At ambient conditions, TNT crystallizes in a monoclinic lattice (space group P21/a), and our previous X-ray diffraction (XRD) measurements at room temperature suggested a phase transition to orthorhombic (space group Pca21) at ~20 GPa. In this work, we have performed in-situ synchrotron XRD and vibrational spectroscopy measurements along the room temperature isotherm to investigate phase stabilities up to 18 GPa. While our Raman spectroscopy measurements indicate spectral changes at ~2 GPa, careful XRD measurements reveal that the monoclinic phase persists up to 10 GPa.

  11. The role of exogenous electron donors for accelerating 2,4,6-trichlorophenol biotransformation and mineralization.

    PubMed

    Yan, Ning; Li, Rongjie; Xu, Hua; Li, Ling; Yang, Lihui; Zhang, Yongming; Liu, Rui; Rittmann, Bruce E

    2016-06-01

    2,4,6-Trichlorophenol (TCP) is a biologically recalcitrant compound, but its biodegradation via reductive dechlorination can be accelerated by adding an exogenous electron donor. In this work, acetate and formate were evaluated for their ability to accelerate TCP reductive dechlorination, as well to accelerate mono-oxygenation of TCP's reduction product, phenol. Acetate and formate accelerated TCP reductive dechlorination, and the impact was proportional to the number of electron equivalents released by oxidation of the donor: 8 e(-) equivalents per mol for acetate, compared to 2 e(-) eq per mol for formate. The acceleration phenomenon was similar for phenol mono-oxygenation, and this increased the rate of TCP mineralization. Compared to endogenous electron equivalents generated by phenol mineralization, the impact of exogenous electron donor was stronger on a per-equivalent basis. PMID:27084768

  12. Ultrasonic Study of the Phase Transition in (NH4)2SnBr6

    NASA Astrophysics Data System (ADS)

    Negita, Keishi; Nakamura, Nobuo; Chihara, Hideaki

    1982-03-01

    Ultrasonic velocities in (NH4)2SnBr6 were measured as functions of temperature (157˜300 K) to investigate the nature of the structural phase transition at Tc1{=}157 K. It was found that among the elastic constants in the cubic phase (T>Tc1) Ce{=}(C11-C12)/2 and Ct{=}C44 become soft near Tc1 and the anomalous parts of them follow the relations Δ Ce{\\propto}\\ln(T-Tc1) and Δ Ct{\\propto}(T-Tc1)-1 above Tc1. The softening of these elastic constants was interpreted in terms of the electrostrictive type coupling between acoustic mode and the soft rotary mode of SnBr62- at the Γ point in the cubic Brillouin zone. Two dimensional correlations in the rotational motions of SnBr62- octahedra are suggested, which was proposed in SrTiO3.

  13. 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.

  14. 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.

  15. Cork taint of wines: role of the filamentous fungi isolated from cork in the formation of 2,4,6-trichloroanisole by o methylation of 2,4,6-trichlorophenol.

    PubMed

    Alvarez-Rodríguez, María Luisa; López-Ocaña, Laura; López-Coronado, José Miguel; Rodríguez, Enrique; Martínez, María Jesús; Larriba, Germán; Coque, Juan-José R

    2002-12-01

    Cork taint is a musty or moldy off-odor in wine mainly caused by 2,4,6-trichloroanisole (2,4,6-TCA). We examined the role of 14 fungal strains isolated from cork samples in the production of 2,4,6-TCA by O methylation of 2,4,6-trichlorophenol (2,4,6-TCP). The fungal strains isolated belong to the genera Penicillium (four isolates); Trichoderma (two isolates); and Acremonium, Chrysonilia, Cladosporium, Fusarium, Mortierella, Mucor, Paecilomyces, and Verticillium (one isolate each). Eleven of these strains could produce 2,4,6-TCA when they were grown directly on cork in the presence of 2,4,6-TCP. The highest levels of bioconversion were carried out by the Trichoderma and Fusarium strains. One strain of Trichoderma longibrachiatum could also efficiently produce 2,4,6-TCA in liquid medium. However, no detectable levels of 2,4,6-TCA production by this strain could be detected on cork when putative precursors other than 2,4,6-TCP, including several anisoles, dichlorophenols, trichlorophenols, or other highly chlorinated compounds, were tested. Time course expression studies with liquid cultures showed that the formation of 2,4,6-TCA was not affected by a high concentration of glucose (2% or 111 mM) or by ammonium salts at concentrations up to 60 mM. In T. longibrachiatum the O methylation of 2,4,6-TCP was catalyzed by a mycelium-associated S-adenosyl-L-methionine (SAM)-dependent methyltransferase that was strongly induced by 2,4,6-TCP. The reaction was inhibited by S-adenosyl-L-homocysteine, an inhibitor of SAM-dependent methylation, suggesting that SAM is the natural methyl donor. These findings increase our understanding of the mechanism underlying the origin of 2,4,6-TCA on cork, which is poorly understood despite its great economic importance for the wine industry, and they could also help us improve our knowledge about the biodegradation and detoxification processes associated with chlorinated phenols. PMID:12450804

  16. Cork Taint of Wines: Role of the Filamentous Fungi Isolated from Cork in the Formation of 2,4,6-Trichloroanisole by O Methylation of 2,4,6-Trichlorophenol

    PubMed Central

    Álvarez-Rodríguez, María Luisa; López-Ocaña, Laura; López-Coronado, José Miguel; Rodríguez, Enrique; Martínez, María Jesús; Larriba, Germán; Coque, Juan-José R.

    2002-01-01

    Cork taint is a musty or moldy off-odor in wine mainly caused by 2,4,6-trichloroanisole (2,4,6-TCA). We examined the role of 14 fungal strains isolated from cork samples in the production of 2,4,6-TCA by O methylation of 2,4,6-trichlorophenol (2,4,6-TCP). The fungal strains isolated belong to the genera Penicillium (four isolates); Trichoderma (two isolates); and Acremonium, Chrysonilia, Cladosporium, Fusarium, Mortierella, Mucor, Paecilomyces, and Verticillium (one isolate each). Eleven of these strains could produce 2,4,6-TCA when they were grown directly on cork in the presence of 2,4,6-TCP. The highest levels of bioconversion were carried out by the Trichoderma and Fusarium strains. One strain of Trichoderma longibrachiatum could also efficiently produce 2,4,6-TCA in liquid medium. However, no detectable levels of 2,4,6-TCA production by this strain could be detected on cork when putative precursors other than 2,4,6-TCP, including several anisoles, dichlorophenols, trichlorophenols, or other highly chlorinated compounds, were tested. Time course expression studies with liquid cultures showed that the formation of 2,4,6-TCA was not affected by a high concentration of glucose (2% or 111 mM) or by ammonium salts at concentrations up to 60 mM. In T. longibrachiatum the O methylation of 2,4,6-TCP was catalyzed by a mycelium-associated S-adenosyl-l-methionine (SAM)-dependent methyltransferase that was strongly induced by 2,4,6-TCP. The reaction was inhibited by S-adenosyl-l-homocysteine, an inhibitor of SAM-dependent methylation, suggesting that SAM is the natural methyl donor. These findings increase our understanding of the mechanism underlying the origin of 2,4,6-TCA on cork, which is poorly understood despite its great economic importance for the wine industry, and they could also help us improve our knowledge about the biodegradation and detoxification processes associated with chlorinated phenols. PMID:12450804

  17. Using corona discharge-ion mobility spectrometry for detection of 2,4,6-Trichloroanisole.

    PubMed

    Lichvanová, Zuzana; Ilbeigi, Vahideh; Sabo, Martin; Tabrizchi, Mahmoud; Matejčík, Stefan

    2014-09-01

    In this work possible application of the corona discharge-ion mobility spectrometer (CD-IMS) for detection of 2,4,6-Trichloroanisole (TCA) has been investigated. We applied CD-IMS interfaced with orthogonal acceleration time of flight mass spectrometer (CD-IMS-oaTOF) to study the ion processes within the CD-IMS technique. The CD-IMS instrument was operated in two modes, (i) standard and (ii) reverse flow modes resulting in different chemical ionisation schemes by NO3(-)(HNO3)n (n=0,1,2) and O2(-)(H2O)n (n=0,1,2), respectively. The O2(-)(H2O)n ionisation was associated with formation of Cl(-) and (TCA-CH3)(-) ions from TCA. The NO3(-)(HNO3)n ionisation, resulted in formation of NO3(-)(HNO3)(TCA-Cl) adduct ions. Limit of detection (LOD) for TCA was determined in gas (100 ppb) and solid phases (150 ng). PMID:24913882

  18. 4-Bromo­methyl-6-tert-butyl-2H-chromen-2-one

    PubMed Central

    Nagarajaiah, H.; Puttaraju, K. B.; Shivashankar, K.; Begum, Noor Shahina

    2013-01-01

    In the crystal structure of the title compound, C14H15BrO2, weak C—H⋯O inter­actions link the mol­ecules into zigzag chains extending along the c-axis direction. These chains are further assembled into (100) layers via π–π stacking inter­actions between inversion-related chromenone fragments [inter­planar distance = 3.376 (2) Å]. PMID:24046630

  19. Alkylation of 2'-deoxynucleosides and DNA by quinone methides derived from 2,6-di-tert-butyl-4-methylphenol.

    PubMed

    Lewis, M A; Yoerg, D G; Bolton, J L; Thompson, J A

    1996-12-01

    4-Alkylphenols, such as the antioxidant 2, 6-di-tert-butyl-4-methylphenol (BHT), exhibit toxicities that appear to be mediated by their oxidative metabolism to electrophilic quinone methides. Reactions of these Michael acceptors with simple nucleophiles and proteins have been reported, but little information is available on quinone methide binding to the competing nucleophilic sites in DNA. In the present investigation, 2'-deoxynucleoside adducts generated in vitro with two BHT-derived quinone methides, 2,6-di-tert-butyl-4-methylenecyclohexa-2,5-dienone and 6-tert-butyl-2- (2'-hydroxy-1',1'-dimethylethyl)-4-methylenecyclohexa-2,5-dieno ne (BHTOH-QM) were isolated and identified. Both quinone methides produced adducts at the 1- and N2-positions of deoxyguanosine (dG) and the N6-position of deoxyadenosine (dA). In addition, a labile adduct formed at the 7-position of dG, which degraded to the corresponding 7-alkylguanine derivative. Additional work was conducted with BHTOH-QM, the more reactive of the two quinone methides. This species also formed stable adducts at the N4-position of deoxycytosine (dC) and the 3-position of thymidine and formed a labile adduct at the 3-position of dC that underwent hydrolytic cleavage to regenerate dC. In mixtures of deoxynucleosides treated with [14C]BHTOH-QM, alkylation occurred primarily at the N2- and 7-positions of dG and the N6-position of dA and occurred secondarily at the 1-position of dG. Treatment of calf thymus DNA with this quinone methide yielded N6-dA and N2-dG adducts with the former predominating. The unstable 7-dG adduct was detected by analysis of the 7-alkylguanine product from depurination. These results demonstrate that quinone methides are most likely to damage DNA through alkylation of the exocyclic amino groups of purine residues and possibly also by attack at the 7-position of dG followed by depurination. PMID:8951242

  20. Structures, molecular orbitals and UV-vis spectra investigations on Br2C6H4: a computational study.

    PubMed

    Wang, Tsang-Hsiu; Hsu, Chen-Shuo; Huang, Wen-Lin; Lo, Yih-Hsing

    2013-11-01

    The dibromobenzenes (1,2-, 1,3- and 1,4-Br2C6H4) have been studied by theoretical methods. The structures of these species are optimized and the structural characteristics are determined by density functional theory (DFT) and the second order Møller-Plesset perturbation theory (MP2) levels. The geometrical structures of Br2C6H4 show a little distortion of benzene ring due to the substitution of highly electronegativity of bromine atoms. The electronegativity of bromine atoms in 1,4-Br2C6H4 is predicted to be more negative than 1,2- and 1,3-Br2C6H4. In addition, dipole moment and frontier molecular orbitals (FMOs) of these Br2C6H4 are performed as well. The 1,4-Br2C6H4 is slightly more reactive than 1,2- and 1,3-Br2C6H4 because of its small HOMO-LUMO energy gap. The simulated UV-vis spectra are investigated by time-dependent density functional theory (TD-DFT) approach, which are in excellent agreement with the available experimental value. Our calculations show that a few of absorption features are between 140nm and 250nm, which is in ultraviolet C range, and the red shift of 1,3- and 1,4-Br2C6H4 are predicted. Moreover, the UV absorption features of these Br2C6H4 in water or methanol are predicted to be more intense than in gas phase due to solvent effect. PMID:23892349

  1. Aerobic biodegradation of 2,4,6-trinitrotoluene (TNT) by Bacillus cereus isolated from contaminated soil.

    PubMed

    Mercimek, H Aysun; Dincer, Sadık; Guzeldag, Gulcihan; Ozsavli, Aysenur; Matyar, Fatih

    2013-10-01

    In this study, biological degradation of 2,4,6-trinitrotoluene (TNT) which is very highly toxic environmentally and an explosive in nitroaromatic character was researched in minimal medium by Bacillus cereus isolated from North Atlantic Treaty Organization (NATO) TNT-contaminated soils. In contrast to most previous studies, the capability of this bacteria to transform in liquid medium containing TNT was investigated. During degradation, treatment of TNT was followed by high-performance liquid chromatography (HPLC) and achievement of degradation was calculated as percentage. At an initial concentration of 50 and 75 mg L(-1), TNT was degraded respectively 68 % and 77 % in 96 h. It transformed into 2,4-dinitrotoluene and 4-aminodinitrotoluene derivates, which could be detected as intermediate metabolites by using thin-layer chromatography and gas chromatography-mass spectrometry analyses. Release of nitrite and nitrate ions were searched by spectrophotometric analyses. Depending upon Meisenheimer complex, while nitrite production was observed, nitrate was detected in none of the cultures. Results of our study propose which environmental pollutant can be removed by using microorganisms that are indigenous to the contaminated site. PMID:23715804

  2. Molecular characterization, biological activity, and in silico study of 2-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-6-methoxy-4H-chromen-4-one as a novel selective COX-2 inhibitor

    NASA Astrophysics Data System (ADS)

    Rullah, Kamal; Mohd Aluwi, Mohd Fadhlizil Fasihi; Yamin, Bohari M.; Baharuddin, Mohd Syukri; Ismail, Nor Hadiani; Teruna, Hilwan Yuda; Bukhari, Syed Nasir Abbas; Jantan, Ibrahim; Jalil, Juriyati; Husain, Khairana; Wai, Lam Kok

    2015-02-01

    The present study aimed to characterize and investigate 2-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-6-methoxy-4H-chromen-4-one (22) as a novel selective COX-2 inhibitor. The data collected from the single X-ray crystallographic analysis and in silico study provide important insights on the molecular conformation and the binding interactions that are responsible for the COX-2 selectivity.

  3. Lahnsteinite, Zn4(SO4)(OH)6 · 3H2O, a new mineral from the Friedrichssegen Mine, Germany

    NASA Astrophysics Data System (ADS)

    Chukanov, N. V.; Rastsvetaeva, R. K.; Aksenov, S. M.; Pekov, I. V.; Belakovskiy, D. I.; Blass, G.; Möhn, G.

    2013-12-01

    A new mineral, lahnsteinite, has been found in the dump of the Friedrichssegen Mine, Bad Ems district, Rhineland-Palatinate (Rheinland-Pfalz), Germany. Lahnsteinite, occurring as colorless tabular crystals in the cavities of goethite, is associated with pyromorphite, hydrozincite, quartz, and native copper. The Mohs' hardness is 1.5; the cleavage is perfect parallel to (001). D calc = 2.995 g/cm3, D meas = 2.98(2) g/cm3. The IR spectrum is given. The new mineral is optically biaxial, negative, α = 1.568(2), β = 1.612(2), γ = 1.613(2), 2 V meas = 18(3)°, 2 V calc = 17°. The chemical composition (wt %, electron microprobe data; H2O was determined by gas chromatography of ignition products) is as follows: 3.87 FeO, 1.68 CuO, 57.85 ZnO, 15.83 SO3, 22.3 H2O, total is 101.53. The empirical formula is (Zn3.3Fe0.27Cu0.11)Σ3.91(S0.98O4)(OH)5 · 3H2.10O. The crystal structure has been studied on a single crystal. Lahnsteinite is triclinic, space group P1, a = 8.3125(6), b = 14.545(1), c = 18.504(2) Å, α = 89.71(1), β = 90.05(1), γ = 90.13(1)°, V = 2237.2(3) Å3, Z = 8. The strong reflections in the X-ray powder diffraction pattern [ d, Å ( I, %)] are: 9.30 (100), 4.175 (18), 3.476 (19), 3.290 (19), 2.723 (57), 2.624 (36), 2.503 (35), 1.574 (23). The mineral has been named after its type locality near the town of Lahnstein. The type specimen of lahnsteinite is deposited in the Fersman Mineralogical Museum of the Russian Academy of Sciences, Moscow, registration number 4252/1.

  4. Group 4 metal compounds incorporating the amide ligand, [N(SiMe2{C6H4-2-OMe})2](-).

    PubMed

    Evans, Lloyd T J; Farnaby, Joy H; Coles, Martyn P; Cloke, F Geoffrey N; Hitchcock, Peter B

    2015-05-21

    The anisole-substituted silyl-amide anion, [N(SiMe2{C6H4-2-OMe})2](-) (L), has been used as a pincer-type ligand in coordination chemistry. X-ray diffraction data for the lithium salt shows a trimetallic structure consisting of two equivalents of Li(L) that sequester a molecule of LiCl. The potassium salt K(L) is dimeric in the solid-state with bridging amide ligands. Each structure shows chelation of both O-donor groups to the electropositive metal. In contrast, the titanium compound Ti(L)Cl3 is four-coordinate with a monodentate amide. The zirconium compound Zr(L)2Cl2 is monometallic with a six-coordinate metal and two N,O-bidentate amides. PMID:25876026

  5. Frequency dependent study of the correlation functions in EPR spectroscopy--The Cole-Davidson approach. II. 2,N-(4-n-Butyl benzilidene) 4-amino 2,2,6,6-tetramethyl piperidine 1-oxide in toluene.

    PubMed

    Hwang, Jimmy S; Al-Janabi, Yahya T; Oweimreen, Ghassan A

    2010-11-01

    EPR linewidth measurements of 2,N-(4-n-butyl benzilidene) 4-amino 2,2,6,6-tetramethyl piperidine 1-oxide (BBTMPO) in toluene at 1 GHz (L-Band), 4 GHz (S-Band), 9 GHz (X-Band) and 34 GHz (Q-Band) microwave frequencies indicate the presence of a distribution of relaxation times. The empirical response parameter introduced by Cole-Davidson for the analysis of dielectric relaxation in liquids has been used for the analysis of EPR relaxation data in the L-Band and S-Band frequency regions. The Cole-Davidson parameter can assume values in the range 0 < β ≤ 1. When β = 1, one obtains the Debye-type spectral density. The calculated linewidth data at 1 GHz and 4 GHz agree with a Cole-Davidson parameter of 0.7 for the spherocone shaped BBMTPO solute. β < 1 at the L- and S-bands suggests the presence of an asymmetrical distribution of relaxation times associated with different modes of relaxation mechanisms or internal molecular motions. This study shows EPR experiments at low microwave frequencies are more sensitive to the shape of the correlation function. Differences between this study and an earlier study [6] on perdeuterated 2,2,6,6-tetramethly-4-piperidone N oxide (PD-Tempone) in toluene are attributed to the size of and absence of deuteration in the BBTMPO probe. PMID:20843735

  6. Degradation products of 2,4,6-Trinitrotoluene by a microbial consortia

    SciTech Connect

    Ortiz, O.; Parker, C.; Bender, J.

    1995-12-01

    Remediation of contaminated soils can be accomplished using microbial species. Of particular interest is the remediation of explosive contaminated soils. A microbial consortia has been developed which removes TNT by an unexplained mechanism. Our goal is to understand the degradation of TNT by this microbial mat. Constructed mats have been generated in our laboratory by enriching water with ensiled grass and adding specific microbial components for organic degradation. Microbial mats are natural mixed microbial communities dominated by cyanobacterias (blue-green algae). In this research, degradation products of TNT have been identified using GC/MS. Ninety-seven percent of TNT (1000 mg/L), was removed in < 1 day by floating mats placed over TNT-contaminated water in quiescent ponds. Metabolites of TNT, 2, 4-Dinitro-6 amminotoluene and 2-Nitro-4,6 diaminotoluene has been observed after 1 day of mat treatment. A mechanism is postulated for this degradation showing that two of the nitro groups of the TNT molecule are being reduced to amino groups systematically. Anoxic zones in the mat, containing sulfur-reducing bacteria, may account for the reduction of TNT. GC/MS shows significant decreases in metabolite concentrations in 4-7 days, indicating continued degradation of TNT. It has been found by toxicity assays that these metabolites appeared to be nontoxic and nonmutagenic. These results suggest that floating microbial mats may be useful for the decontamination of sites in the environment contaminated with TNT. Further studies using {sup 13}C TNT will focus on the fate of the carbon, to determine the intermediates products prior to transformations into hydrocarbons or utilization by the bacteria consortia.

  7. 40 CFR 721.805 - Benzenamine, 4,4′-[1,3-phenylenebis(1-methylethyl idene)]bis[2,6-dimethyl-.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... workplace. Requirements as specified in § 721.63 (a)(1), (a)(3), (a)(4), (a)(5)(iv) through (a)(5)(xv), (a)(6)(i), (a)(6)(ii), (b) (concentration set at 0.1 percent), and (c). (ii) Hazard communication... subject to reporting. (1) The chemical substance benzenamine, 4,4′- bis[2,6-dimethyl- (CAS Registry...

  8. Magnetic Stratigraphy and Relative Paleointensity from IODP Site U1313 from 2.4-6 Ma

    NASA Astrophysics Data System (ADS)

    Evans, H. F.; Acton, G. D.; Guyodo, Y.; Channell, J. E.; Ohno, M.; Kanamatsu, T.

    2006-12-01

    IODP Expedition 306 to the North Atlantic drilled three sites in the Spring of 2005 including Site U1313 which is a re-occupation of DSDP Site 607. A complete spliced composite section was obtained down to 300 mcd (meters composite depth) from 4 holes drilled at the site. U-channel samples were collected for the upper ~280 meters of the section. The 2.4-6 Ma interval has produced a magnetic reversal stratigraphy that defines all the subchrons of the Gauss and Gilbert chrons. The Gauss and Gilbert chrons are ~ 45 meters and ~100 meters thick respectively and have mean sedimentation rates of 4.5 cm/kyr. The sediments carry a weak low- coercivity magnetization most likely carried by magnetite. In the upper part of the section (0-130 mcd) the sediments show a cyclic alternation between nannofossil oozes and silty-clay nannofossil ooze. The light nannofossil oozes represent interglacials while the darker silty clay nannofossil oozes represent the glacials. The sediment in the lower part of the section (130-300 mcd) consists of white nannofossil oozes. The volume magnetic susceptibility, although very weak when measured on the u-channel samples, is reproducible as demonstrated by replicate measurements. Natural gamma data collected shipboard on the whole core and magnetic susceptibility from u-channel samples can be correlated to a benthic oxygen isotope stack. The resulting age model based on this correlation and the reversal chronology is applied to the normalized remanence record between 2.4 and 4 Ma. Three relative paleointensity proxies have been calculated: NRM/ARM, NRM/IRM and the slope of NRM/ARM-acquisition. Consistency among the three proxies and acceptable correlation to Pacific records of the same age implies that the site has yielded useful a paleointensity record for the Gauss and Gilbert chrons.

  9. Reductive electropolymerization of bis-tridentate ruthenium complexes with 5,5''-divinyl-4'-tolyl-2,2':6',2''-terpyridine.

    PubMed

    Cui, Bin-Bin; Nie, Hai-Jing; Yao, Chang-Jiang; Shao, Jiang-Yang; Wu, Si-Hai; Zhong, Yu-Wu

    2013-10-21

    Four bis-tridentate ruthenium complexes with 5,5′′-divinyl-4′-tolyl-2,2′:6′,2′′-terpyridine (dvtpy) have been synthesized. Among them, 3(PF6) ([(dvtpy)Ru(Mebib)](PF6)) and 4(PF6) ([(dvtpy)Ru(dpb)](PF6)) are cyclometalated, and 5(PF6)2 ([(dvtpy)Ru(Mebip)](PF6)2) and 6(PF6)2 ([(dvtpy)Ru(tpy)](PF6)2) are noncyclometalated, where Mebib is 2-deprotonated-1,3-bis(N-methylbenzimidazolyl)benzene, dpb is 2-deprotonated-1,3-di(2-pyridyl)benzene, Mebip is 2,6-bis(N-methylbenzimidazolyl)pyridine, and tpy is 2,2′:6′,2′′-terpyridine, respectively. Reductive electropolymerization of these complexes and copolymerization of 4(PF6) and 5(PF6)2 proceeded smoothly, both on glassy carbon and ITO glass electrodes, to afford stable metallopolymeric films with well-defined redox processes. On the basis of the monomer structures, electrochemical properties, and polymerization mechanism, the polymer chains of these materials are supposed to be composed of organic frameworks with the metal ions laterally chelated to the main backbones. The polymeric films on ITO surfaces display promising electrochromism in the visible region with good reversibility and moderate contrast ratio. Besides, the apparent diffusion constants of films of 3(PF6)–6(PF6)2 were measured by potential step chronoamperometry and the typical surface morphology of poly-5(PF6)2/ITO film was studied using SEM. PMID:23942835

  10. Explosion and Ion Association Chemistry of the Anion Radicals of 2,4,6-Trinitrotoluene, 2,6-Dinitrotoluene, and Trinitrobenzene.

    PubMed

    Batz, Matthew L.; Garland, Paul M.; Reiter, Richard C.; Sanborn, Michael D.; Stevenson, Cheryl D.

    1997-04-01

    EPR analysis shows that the anion radical of 2,6-dinitrotoluene (DNT) in liquid ammonia exists with the counterion (either K(+) or Na(+)) associated with one of the two nitro groups. This tight association (-NO(2)(*-)M(+)) persists after solvent removal, and it renders the anion radical very susceptible to loss of metal nitrite. The slightest agitation of the solid potassium salt of DNT(*-) leads to detonation, and formation of KNO(2) and polymer (in the solid phase) and CH(4), HCN, H(2), and N(2)O (in the gas phase). Trapping experiments suggest that the methane comes from carbenes, and it is suggested that the HCN comes from an anthranil radical intermediate. The potassium anion radical salts of 1,3-dinitrobenzene, 2,6-dinitrotoluene, 1,3,5-trinitrobenzene, and 2,4,6-trinitrotoluene all readily lose KNO(2), and the ease of C-NO(2)(*-)M(+) bond rupture increases with the degree of nitration. In the cases of the two trinitrated systems dissociation takes place immediately upon anion radical formation in liquid ammonia. This observation is consistent with the fact that only the systems with two nitro groups vicinal to a methyl group yield HCN upon detonation. PMID:11671508

  11. Anti-coccidial activity of 2-picoline, 6-amino-4-nitro-, 1-oxide.

    PubMed

    Folz, S D; Lee, B L; Nowakowski, L H; Rector, D L; Folz, B M

    1989-10-01

    An investigational drug (2-picoline, 6-amino-4-nitro-, 1-oxide) was evaluated to characterize the anti-coccidial spectrum of the compound. Two concentrations of the drug (125 and 250 ppm) were evaluated for bioactivity; weight gain, survival, dropping, and lesion scores were the response variables utilized to ascertain activity. The activities of the picoline derivative were compared with monensin, maduramicin, and a narasin/nicarbazin (1:1) combination. The investigational drug had significant activity against Eimeria tenella and Eimeria necatrix, and the 250-ppm level was significantly more active than 125 ppm. At 250 ppm, the E. tenella activity of the picoline derivative was comparable to both monensin (120 ppm) and the 50-ppm narasin/nicarbazin combination, significantly less effective than maduramicin (6 ppm), and significantly more efficacious than 30 ppm narasin/nicarbazin. At the same level (250 ppm), the picoline derivative had significantly less E. necatrix activity than monensin (120 ppm), maduramicin (6 ppm), and narasin/nicarbazin (50 ppm), and significantly greater activity than 30 ppm narasin/nicarbazin. At best, only extremely weak Eimeria acervulina, Eimeria brunetti, and Eimeria maxima activities were noted with the investigational drug; higher concentrations of the picoline derivative may achieve greater anti-coccidial activity against these species. The efficacy of narasin/nicarbazin compared favorably with monensin and maduramicin; the 50-ppm level of the combination appeared significantly more efficacious than 30-ppm. PMID:2795373

  12. Intracellular localization of human Ins(1,3,4,5,6)P5 2-kinase

    PubMed Central

    Brehm, Maria A.; Schenk, Tobias M. H.; Zhou, Xuefei; Fanick, Werner; Lin, Hongying; Windhorst, Sabine; Nalaskowski, Marcus M.; Kobras, Mario; Shears, Stephen B.; Mayr, Georg W.

    2007-01-01

    InsP6 is an intracellular signal with several proposed functions that is synthesized by IP5K [Ins(1,3,4,5,6)P5 2-kinase]. In the present study, we overexpressed EGFP (enhanced green fluorescent protein)–IP5K fusion proteins in NRK (normal rat kidney), COS7 and H1299 cells. The results indicate that there is spatial microheterogeneity in the intracellular localization of IP5K that could also be confirmed for the endogenous enzyme. This may facilitate changes in InsP6 levels at its sites of action. For example, overexpressed IP5K showed a structured organization within the nucleus. The kinase was preferentially localized in euchromatin and nucleoli, and co-localized with mRNA. In the cytoplasm, the overexpressed IP5K showed locally high concentrations in discrete foci. The latter were attributed to stress granules by using mRNA, PABP [poly(A)-binding protein] and TIAR (TIA-1-related protein) as markers. The incidence of stress granules, in which IP5K remained highly concentrated, was further increased by puromycin treatment. Using FRAP (fluorescence recovery after photobleaching) we established that IP5K was actively transported into the nucleus. By site-directed mutagenesis we identified a nuclear import signal and a peptide segment mediating the nuclear export of IP5K. PMID:17705785

  13. Synthesis, spectral and structural studies of alkyl 2-(3-alkyl-2,6-diarylpiperidin-4-ylidene)hydrazinecarboxylate derivatives: Crystal and molecular structure of methyl 2-(3-methyl-2,6-diphenylpiperidin-4-ylidene)hydrazinecarboxylate

    NASA Astrophysics Data System (ADS)

    Udhaya Kumar, C.; Sethukumar, A.; Velayutham Pillai, M.; Arul Prakasam, B.; Ramalingan, C.; Vidhyasagar, T.

    2016-05-01

    An efficient synthetic route with good overall yields to synthesize alkyl 2-(3-alkyl-2,6-diarylpiperidin-4-ylidene)hydrazinecarboxylates (7-14) is reported. All the synthesized compounds were characterized by their analytical and spectral (IR, 1H, 13C and 2D NMR) data. Single crystal X-ray structural analysis of compound 7, evidences that the configuration about Cdbnd N double bond is syn to C5 carbon (E-form) and exists in normal chair conformation with equatorial orientations of all the substituents.

  14. Synthesis, characterization and crystal structure of 6-Chloro-4,4‧-dimethyl-2,2‧-bipyridine and 4,4‧-Dimethyl 2,2‧-bipyridine N-Oxide

    NASA Astrophysics Data System (ADS)

    Conterosito, Eleonora; Magistris, Claudio; Barolo, Claudia; Croce, Gianluca; Milanesio, Marco

    2016-03-01

    The synthesis, the NMR characterization and the crystal structure of 6-Chloro 4,4‧-dimethyl 2,2‧-bipyridine and of the reaction intermediate 4,4‧-Dimethyl 2,2‧-bipyridine N-Oxide are here reported. The target compound crystallizes in the orthorhombic system while the intermediate is monoclinic. In both structures, the molecules are linked by weak interactions. The structure of the reaction intermediate N-oxide is characterized by a dihedral angle between the two phenyl rings of 161.77° while the other is almost planar with a dihedral angle of 179.15°. The crystal packing was investigated, also with the aid of Hirshfeld surface analysis. In the N-oxide reaction intermediate the packing is governed by CH-O interactions, while in the product the packing is simply driven by minimizing the voids and thus maximizing the density, with a prevalence of H•••H and C•••H contacts, as indicated by fingerprint decomposition analysis.

  15. Stereospecific microbial reduction of 4,5-dihydro-4-(4-methoxyphenyl)-6-(trifluoromethyl-1H-1)-benzazepin+ ++-2-o ne.

    PubMed

    Patel, R N; Robison, R S; Szarka, L J; Kloss, J; Thottathil, J K; Mueller, R H

    1991-11-01

    A key intermediate, (3R-cis)-1,3,4,5-tetrahydro-3-hydroxy-4-(4-methoxyphenyl)-6-(trifluorome thyl)- 2H-1-benzazepin-2-one (compound II or SQ32191), with high optical purity was made by the stereoselective microbial reduction of the parent ketone 1. Several strains of bacterial and yeast cultures were screened for the ability to catalyse the stereoselective reduction of 4,5-dihydro-4-(4-methoxyphenyl)-6-(trifluoromethyl)-1H-1-benzazepin++ +-2,3-dione [compound I or SQ32425]. Microorganisms from the genera Nocardia, Rhodococcus, Alkaligenes, Corynebacterium, Arthrobacter, Hansenula, and Candida reduced compound I to compound II with 60-70% conversion yield. In contrast, microorganisms from the genera Pseudomonas and Acinetobacter reduced compound I stereospecifically to (trans)-1,3,4,5-tetrahydro-3-hydroxy-4-(4-methoxyphenyl)-6-(trifluoromet hyl-2H- 1-benzazepin-2-one (compound III or SQ32408). Among various cultures evaluated, N. salmonicolor SC6310 effectively catalysed the transformation of compound I to compound II with 96% conversion yield at 1.5-2.0 gl-1 concentration. Compound II was isolated and identified by NMR analysis, mass spectrometry, and comparison to an authentic sample. Preparative scale fermentation process and transformation process were developed using cell suspensions of N. salmonicolor SC6310 to catalyse the transformation of compound I to compound II. The isolated compound II had a melting point of 222 degrees C (reference 221-223 degrees C), optical rotation of +130.4 (reference +128 degrees C), and optical purity of greater than 99.9% as analyzed by NMR and chiral HPLC. PMID:1368001

  16. Single crystal growth and structural characterization of ternary transition-metal uranium oxides: MnUO4, FeUO4, and NiU2O6

    NASA Astrophysics Data System (ADS)

    Read, Cory M.; Smith, Mark D.; zur Loye, Hans-Conrad

    2014-11-01

    Single crystals of MnUO4, FeUO4, and NiU2O6 were grown for the first time. The use of chloride fluxes facilitated the crystal growth. MnUO4, a hexavalent uranium compound, crystallizes in the orthorhombic space group, Imma, with a = 6.6421(19) Å, b = 6.978(2) Å, and c = 6.748(2) Å, and exhibits typical uranyl, UO22+, coordination. FeUO4 and NiU2O6 contain pentavalent uranium and are structurally related, exhibiting three-dimensional connectivity. FeUO4 crystallizes in the orthorhombic space group, Pbcn, with a = 4.8844(2) Å, b = 11.9328(5) Å, c = 5.1070(2) Å. NiU2O6 crystallizes in the trigonal space group, P321, with a = 9.0148(3) Å, c = 5.0144(3) Å.

  17. (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

  18. 1-(Piperidin-1-yl)-3-(2,4,6-trimethyl-phen-yl)propan-2-ol.

    PubMed

    Maharramov, Abel M; Khalilov, Ali N; Gurbanov, Atash V; Allahverdiyev, Mirze A; Ng, Seik Weng

    2011-01-01

    The title compound, C(17)H(27)NO, features a bufferfly-shaped substituted 2-propanol having an aromatic ring on the 1-carbon and a piperidine ring on the 3-carbon. The piperidine ring adopts a chair conformation and its N atom shows a trigonal coordination. In the crystal, the hy-droxy group inter-acts with the N atom of an inversion-related mol-ecule, generating an O-H⋯N hydrogen-bonded dimer. PMID:21522478

  19. 6-Hydroxy-1,2,4-triazine-3,5(2H,4H)-dione Derivatives as Novel d-Amino Acid Oxidase Inhibitors

    PubMed Central

    2015-01-01

    A series of 2-substituted 6-hydroxy-1,2,4-triazine-3,5(2H,4H)-dione derivatives were synthesized as inhibitors of d-amino acid oxidase (DAAO). Many compounds in this series were found to be potent DAAO inhibitors, with IC50 values in the double-digit nanomolar range. The 6-hydroxy-1,2,4-triazine-3,5(2H,4H)-dione pharmacophore appears metabolically resistant to O-glucuronidation unlike other structurally related DAAO inhibitors. Among them, 6-hydroxy-2-(naphthalen-1-ylmethyl)-1,2,4-triazine-3,5(2H,4H)-dione 11h was found to be selective over a number of targets and orally available in mice. Furthermore, oral coadministration of d-serine with 11h enhanced the plasma levels of d-serine in mice compared to the oral administration of d-serine alone, demonstrating its ability to serve as a pharmacoenhancer of d-serine. PMID:26309148

  20. Bis(2-amino-3,5-dibromo-4,6-dimethylpyridinium) hexabromidostannate(IV).

    PubMed

    Al-Far, Rawhi; Ali, Basem Fares

    2007-04-01

    In the title compound, (C(7)H(9)Br(2)N(2))(2)[SnBr(6)], the cations and centrosymmetric anions are stacked in alternating layers that show no significant intermolecular interactions within each stack. Extensive cation...[SnBr(6)](2-) interactions are found, represented by short Br...Br interactions, along with different Br...HN (pyridine and amine) and weaker Br...HCH(2) hydrogen-bonding motifs. PMID:17413213

  1. 40 CFR 721.9750 - 2-Chloro-4,6-bis(substituted)-1,3,5-triazine, dihydrochloride.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ...-triazine, dihydrochloride. 721.9750 Section 721.9750 Protection of Environment ENVIRONMENTAL PROTECTION... New Uses for Specific Chemical Substances § 721.9750 2-Chloro-4,6-bis(substituted)-1,3,5-triazine... identified generically as 2-chloro-4,6-bis(substituted)-1,3,5-triazine, dihydrochloride (PMN P-91-659)...

  2. SEDIMENT-MEDIATED REDUCTION OF 2,4,6-TRINITROTOLUENE AND FATE OF THE RESULTING AROMATIC (POLY)AMINES

    EPA Science Inventory

    2,4,6-Trinitrotoluene is a major surface and subsurface contaminant found at numerous munitions production and storage facilities. The reductive transformation of 2,4,6-trinitrotoluene (TNT) to aromatic (poly)amines and the consequent fate of these products were studied in anaer...

  3. 6-Bromo-1-methyl-4-[2-(4-nitro­benzyl­idene)hydrazin-1-yl­idene]-2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothia­zine

    PubMed Central

    Shafiq, Muhammad; Harrison, William T. A.; Khan, Islam Ullah

    2012-01-01

    In the title compound, C16H13BrN4O4S, the dihedral angle between the aromatic rings is 4.1 (2)° and the C=N—N=C torsion angle is 175.5 (3)°. The nitro group is almost coplanar with the benzene ring to which it is attached [dihedral angle = 2.9 (7)°]. The thia­zine ring has an S-envelope conformation with the S atom displaced by 0.819 (3) Å from the mean plane of the other five atoms (r.m.s. deviation = 0.017 Å). In the crystal, C—H⋯O inter­actions link the mol­ecules and weak aromatic π–π stacking [centroid–centroid separation = 3.874 (2) Å] is also observed. PMID:22969603

  4. Sliding and Rocking of Unanchored Components and Structures: Chapter 7.6 ASCE 4 Revision 2

    SciTech Connect

    S. R. Jensen

    2011-04-01

    Chapter 7.6 of ASCE 4-Rev 2, Seismic Analysis of Safety-Related Nuclear Structures: Standard and Commentary, provides updated guidance for analysis of rocking and sliding of unanchored structures and components subjected to seismic load. This guidance includes provisions both for simplified approximate energy-based approaches, and for detailed probabilistic time history analysis using nonlinear methods. Factors to be applied to the analytical results are also provided with the intent of ensuring achievement of the 80% non-exceedence probability target of the standard. The present paper surveys the published literature supporting these provisions. The results of available testing and analysis are compared to results produced by both simplified and probabilistic approaches. In addition, adequacy of the standard's provisions for analysis methods and factors is assessed. A comparison is made between the achieved level of conservatism and the standard's non-exceedence probability target.

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

    DOE Data Explorer

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

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

  6. Modulated calorimetry of poly(1,4-oxybenzoate), poly(2,6-oxynaphthoate), and their copolymers

    SciTech Connect

    Ma, J; Habenschuss, A; Wunderlich, B

    2008-01-01

    Poly(1,4-oxybenzoate) (POB) and poly(2,6-oxynaphthoate) (PON) and their copolymers which have a well-established phase diagram have been studied with temperature-modulated differential scanning calorimetry (TMDSC). All the analyzed polymers have more than one disordering transition between the glass transition (from 400 to 430 K) and decomposition (starting at 700 K). Above the glass transition, the reversible heat capacity, Cp, increases beyond that calculated from the crystallinity and the known Cp of the solid and melt. This is likely due to an increase of mobility within the crystals and/or a possible rigid-amorphous fraction (mainly for the copolymers). The disordering transitions are largely irreversible, supporting the observation that semicrystalline, linear macromolecules show decreasing amounts of locally reversible melting with increasing rigidity and crystal perfection.

  7. High uptake of 2,4,6-trinitrotoluene by vetiver grass--potential for phytoremediation?

    PubMed

    Makris, Konstantinos C; Shakya, Kabindra M; Datta, Rupali; Sarkar, Dibyendu; Pachanoor, Devanand

    2007-03-01

    2,4,6-Trinitrotoluene (TNT) is a potent mutagen, and a Group C human carcinogen that has been widely used to produce munitions and explosives. Vast areas that have been previously used as ranges, munition burning, and open detonation sites are heavily contaminated with TNT. Conventional remediation activities in such sites are expensive and damaging to the ecosystem. Phytoremediation offers a cost-effective, environment-friendly solution, utilizing plants to extract TNT from contaminated soil. We investigated the potential use of vetiver grass (Vetiveria zizanioides) to effectively remove TNT from contaminated solutions. Vetiver grass plants were grown in hydroponic systems containing 40 mg TNTL(-1) for 8d. Aqueous concentrations of TNT reached the method detection limit ( approximately 1 microg L(-1)) within the 8-d period, demonstrating high affinity of vetiver for TNT, without any visible toxic effects. Results from this preliminary hydroponic study are encouraging, but in need of verification using TNT-contaminated soils. PMID:16899329

  8. 5-[(2-Chloro-4-nitro-anilino)methyl-idene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

    PubMed

    Lan, Xian-Qiu; Zhang, Xiao-Feng; Yang, Ying-Hong; Luo, You-Fu

    2011-01-01

    In the title compound, C(13)H(11)ClN(2)O(6), the dihedral angles between the benzene ring and the amino-methyl-ene unit and between the amino-methyl-ene group and the dioxane ring are 8.19 (14) and 1.39 (17)°, respectively. The dioxane ring has a half-boat conformation, in which the C atom between the dioxane O atoms is 0.662 (4)Å out of the plane through the remaining ring atoms. Intra-molecular N-H⋯O and N-H⋯Cl inter-actions occur. PMID:21523065

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

    SciTech Connect

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

    1999-05-07

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

  10. Common variants at MS4A4/MS4A6E, CD2AP, CD33 and EPHA1 are associated with late-onset Alzheimer's disease.

    PubMed

    Naj, Adam C; Jun, Gyungah; Beecham, Gary W; Wang, Li-San; Vardarajan, Badri Narayan; Buros, Jacqueline; Gallins, Paul J; Buxbaum, Joseph D; Jarvik, Gail P; Crane, Paul K; Larson, Eric B; Bird, Thomas D; Boeve, Bradley F; Graff-Radford, Neill R; De Jager, Philip L; Evans, Denis; Schneider, Julie A; Carrasquillo, Minerva M; Ertekin-Taner, Nilufer; Younkin, Steven G; Cruchaga, Carlos; Kauwe, John S K; Nowotny, Petra; Kramer, Patricia; Hardy, John; Huentelman, Matthew J; Myers, Amanda J; Barmada, Michael M; Demirci, F Yesim; Baldwin, Clinton T; Green, Robert C; Rogaeva, Ekaterina; St George-Hyslop, Peter; Arnold, Steven E; Barber, Robert; Beach, Thomas; Bigio, Eileen H; Bowen, James D; Boxer, Adam; Burke, James R; Cairns, Nigel J; Carlson, Chris S; Carney, Regina M; Carroll, Steven L; Chui, Helena C; Clark, David G; Corneveaux, Jason; Cotman, Carl W; Cummings, Jeffrey L; DeCarli, Charles; DeKosky, Steven T; Diaz-Arrastia, Ramon; Dick, Malcolm; Dickson, Dennis W; Ellis, William G; Faber, Kelley M; Fallon, Kenneth B; Farlow, Martin R; Ferris, Steven; Frosch, Matthew P; Galasko, Douglas R; Ganguli, Mary; Gearing, Marla; Geschwind, Daniel H; Ghetti, Bernardino; Gilbert, John R; Gilman, Sid; Giordani, Bruno; Glass, Jonathan D; Growdon, John H; Hamilton, Ronald L; Harrell, Lindy E; Head, Elizabeth; Honig, Lawrence S; Hulette, Christine M; Hyman, Bradley T; Jicha, Gregory A; Jin, Lee-Way; Johnson, Nancy; Karlawish, Jason; Karydas, Anna; Kaye, Jeffrey A; Kim, Ronald; Koo, Edward H; Kowall, Neil W; Lah, James J; Levey, Allan I; Lieberman, Andrew P; Lopez, Oscar L; Mack, Wendy J; Marson, Daniel C; Martiniuk, Frank; Mash, Deborah C; Masliah, Eliezer; McCormick, Wayne C; McCurry, Susan M; McDavid, Andrew N; McKee, Ann C; Mesulam, Marsel; Miller, Bruce L; Miller, Carol A; Miller, Joshua W; Parisi, Joseph E; Perl, Daniel P; Peskind, Elaine; Petersen, Ronald C; Poon, Wayne W; Quinn, Joseph F; Rajbhandary, Ruchita A; Raskind, Murray; Reisberg, Barry; Ringman, John M; Roberson, Erik D; Rosenberg, Roger N; Sano, Mary; Schneider, Lon S; Seeley, William; Shelanski, Michael L; Slifer, Michael A; Smith, Charles D; Sonnen, Joshua A; Spina, Salvatore; Stern, Robert A; Tanzi, Rudolph E; Trojanowski, John Q; Troncoso, Juan C; Van Deerlin, Vivianna M; Vinters, Harry V; Vonsattel, Jean Paul; Weintraub, Sandra; Welsh-Bohmer, Kathleen A; Williamson, Jennifer; Woltjer, Randall L; Cantwell, Laura B; Dombroski, Beth A; Beekly, Duane; Lunetta, Kathryn L; Martin, Eden R; Kamboh, M Ilyas; Saykin, Andrew J; Reiman, Eric M; Bennett, David A; Morris, John C; Montine, Thomas J; Goate, Alison M; Blacker, Deborah; Tsuang, Debby W; Hakonarson, Hakon; Kukull, Walter A; Foroud, Tatiana M; Haines, Jonathan L; Mayeux, Richard; Pericak-Vance, Margaret A; Farrer, Lindsay A; Schellenberg, Gerard D

    2011-05-01

    The Alzheimer Disease Genetics Consortium (ADGC) performed a genome-wide association study of late-onset Alzheimer disease using a three-stage design consisting of a discovery stage (stage 1) and two replication stages (stages 2 and 3). Both joint analysis and meta-analysis approaches were used. We obtained genome-wide significant results at MS4A4A (rs4938933; stages 1 and 2, meta-analysis P (P(M)) = 1.7 × 10(-9), joint analysis P (P(J)) = 1.7 × 10(-9); stages 1, 2 and 3, P(M) = 8.2 × 10(-12)), CD2AP (rs9349407; stages 1, 2 and 3, P(M) = 8.6 × 10(-9)), EPHA1 (rs11767557; stages 1, 2 and 3, P(M) = 6.0 × 10(-10)) and CD33 (rs3865444; stages 1, 2 and 3, P(M) = 1.6 × 10(-9)). We also replicated previous associations at CR1 (rs6701713; P(M) = 4.6 × 10(-10), P(J) = 5.2 × 10(-11)), CLU (rs1532278; P(M) = 8.3 × 10(-8), P(J) = 1.9 × 10(-8)), BIN1 (rs7561528; P(M) = 4.0 × 10(-14), P(J) = 5.2 × 10(-14)) and PICALM (rs561655; P(M) = 7.0 × 10(-11), P(J) = 1.0 × 10(-10)), but not at EXOC3L2, to late-onset Alzheimer's disease susceptibility. PMID:21460841

  11. 47 CFR 25.287 - Requirements pertaining to operation of mobile stations in the NVNG, 1.5/1.6 GHz, 1.6/2.4 GHz...

    Code of Federal Regulations, 2014 CFR

    2014-10-01

    ... capabilities to ensure compliance with Footnote 5.353A in 47 CFR 2.106 and the priority and real-time... stations in the NVNG, 1.5/1.6 GHz, 1.6/2.4 GHz, and 2 GHz Mobile-Satellite Service bands. 25.287 Section 25.287 Telecommunication FEDERAL COMMUNICATIONS COMMISSION (CONTINUED) COMMON CARRIER SERVICES...

  12. Synthesis, crystal structure and NLO property of a nonmetal pentaborate [C 6H 13N 2][B 5O 6(OH) 4

    NASA Astrophysics Data System (ADS)

    Liu, Huan-Xin; Liang, Yun-Xiao; Jiang, Xiao

    2008-12-01

    A nonmetal pentaborate [C 6H 13N 2][B 5O 6(OH) 4] ( 1) has been synthesized by 1,4-diazabicyclo[2.2.2] octane (DABCO) and boric acid, and characterized by single-crystal X-ray diffraction, FTIR, elemental analysis, and thermogravimetric analysis. Compound 1 crystallizes in the monoclinic system with space group Cc (no. 9), a=10.205(2) Å, b=14.143(3) Å, c=11.003(2) Å, β=113.97(3)°, V=1451.1(5) Å 3, Z=4. The anionic units, [B 5O 6(OH) 4] -, are interlinked via hydrogen bonding to form a three-dimensional (3D) supramolecular network containing large channels, in which the protonated [C 6H 13N 2] + cations are located. Second-harmonic generation (SHG) measurements on the powder samples reveal that 1 exhibits SHG efficiency approximately 0.9 times that of potassium dihydrogen phosphate (KDP).

  13. Crystal structures of bis-ligand complexes of copper(II) with 2-[(2-hydroxyethylamino)-methyl]-4,6-dinitrophenol, 2,4-dichloro-6-[(2-hydroxyethylamino)-methyl]phenol, and 2,4-dibromo-6-[(2-hydroxyethylamino)-methyl]phenol

    SciTech Connect

    Chumakov, Yu. M. Tsapkov, V. I.; Bocelli, G.; Palomares-Sanchez, S. A.; Ortiz, R. S.; Gulea, A. P.

    2007-02-15

    The crystal structures of bis{l_brace}2,4-dibromo-6-[(2-hydroxyethylamino)-methyl]phenolato{r_brace}copper (I), bis{l_brace}2,4-dichloro-6-[(2-hydroxyethylamino)-methyl]phenolato{r_brace}copper (II), and bis{l_brace}2-[(2-hydroxyethylamino)-methyl]-4,6-dinitrophenolato{r_brace}copper (III) in which the metal atom is located at the center of symmetry are determined using X-ray diffraction. Crystals of compounds I and II are isostructural. The copper atom in the structures of compounds I and I coordinates two singly deprotonated bidentate molecules of the ligand through the phenol oxygen atoms and the azomethine nitrogen atoms with the formation of a distorted planar square. In the crystals, complexes I and II form one-dimensional infinite chains along the b axis. In the structure of compound III, the coordination polyhedron of the central atom is an elongated tetragonal bipyramid with the base formed by the azomethine nitrogen atoms and the phenol oxygen atoms. Both vertices of the bipyramid are occupied by the oxygen atoms of the amino alcohol groups of the neighboring complexes, which are related to the initial complex through the center of symmetry. In turn, the oxygen atoms of the alcohol groups of the initial complex are located at the vertices of the coordination bipyramids of the metal atoms of the neighboring centrosymmetric complexes, thus forming infinite polymer chains along the a axis.

  14. Exploring the thermoelectric and magnetic properties of uranium selenides: Tl2Ag2USe4 and Tl3Cu4USe6

    NASA Astrophysics Data System (ADS)

    Azam, Sikander; Khan, Saleem Ayaz; Din, Haleem Ud; Khenata, Rabah; Goumri-Said, Souraya

    2016-09-01

    The electronic, magnetic and thermoelectric properties of Tl2Ag2USe4 and Tl3Cu4USe6 compounds were investigated using the full potential linear augmented plane wave (FP-LAPW) method based on the density functional theory (DFT). The exchange correlation was treated with the generalized gradient approximation plus optimized effective Hubbard parameter and spin-orbit coupling (GGA+U+SOC). The present uranium selenides show narrow direct energy band gap values of 0.7 and 0.875 eV for Tl2Ag2USe4 and Tl3Cu4USe6 respectively. For both selenides U-d/f states are responsible for electrical transport properties. Uranium atoms were the most contributors in the magnetic moment compared to other atoms and show ferromagnetic nature. The spin density isosurfaces show the polarization of neighboring atoms of Uranium, such as silver/copper and selenium. Thermoelectric calculations reveal that Tl3Cu4USe6 is more suitable for thermoelectric device applications than Tl2Ag2USe4.

  15. Vortex pinning and dynamics in high performance Sr0.6K0.4Fe2As2 superconductor

    NASA Astrophysics Data System (ADS)

    Dong, Chiheng; Lin, He; Huang, He; Yao, Chao; Zhang, Xianping; Wang, Dongliang; Zhang, Qianjun; Ma, Yanwei; Awaji, Satoshi; Watanabe, Kazuo

    2016-04-01

    We have studied vortex pinning and dynamics in a Sr0.6K0.4Fe2As2 superconducting tape with critical current density Jc ˜ 0.1 MA/cm2 at 4.2 K and 10 T. It is found that grain boundary pinning is dominant in the vortex pinning mechanism. Furthermore, we observe large density of dislocations which can also serve as effective pinning centers. We find that the temperature dependence of critical current density is in agreement with the model of vortices pinned via spatial fluctuation of charge carrier mean free path. Magnetic relaxation measurement indicates that the magnetization depends on time in a logarithmic way. The relaxation rate in the low and intermediate temperature region is small, and it exhibits a weak temperature and field dependence. A crossover from elastic creep to plastic creep regime is observed. Finally, we conclude a vortex phase diagram for the high performance Sr0.6K0.4Fe2As2 superconducting tape.

  16. 6-Bromo-4-[2-(4-fluoro­benzyl­idene)hydrazin-1-yl­idene]-1-methyl-3,4-dihydro-1H-2λ6,1-benzothia­zine-2,2-dione

    PubMed Central

    Shafiq, Muhammad; Khan, Islam Ullah; Harrison, William T. A.; Hussain, Ajaz; Ashraf, Hina

    2012-01-01

    In the title compound, C16H13BrFN3O2S, the dihedral angle between the aromatic rings is 2.55 (19)° and the C=N—N=C torsion angle is 178.9 (3)°. The conformation of the thia­zine ring is an envelope, with the S atom displaced by −0.811 (3) Å from the mean plane of the other five atoms (r.m.s. deviation = 0.042 Å). In the crystal, C—H⋯O inter­actions link the mol­ecules and weak aromatic π–π stacking between the fluoro­benzene and bromo­benzene rings [centroid–centroid separation = 3.720 (2) Å and inter­planar angle = 2.6 (2)°] is also observed. PMID:23125654

  17. Crystal structure of methyl 4-(2-fluoro-phenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetra-hydro-pyrimidine-5-carb-oxy-late.

    PubMed

    Krishnamurthy, M S; Begum, Noor Shahina

    2015-11-01

    In the title compound, C13H13FN2O2S, the pyrimidine ring adopts a twist-boat conformation with the MeCN and methine-C atoms displaced by 0.0938 (6) and 0.2739 (3) Å, respectively, from the mean plane through the other four atoms of the ring. The 2-fluoro-benzene ring is positioned axially and forms a dihedral angle of 89.13 (4)° with the mean plane through the pyrimidine ring. The crystal structure features N-H⋯O, N-H⋯S and C-H⋯O hydrogen bonds that link mol-ecules into supra-molecular chains along the b axis. These chains are linked into a layer parallel to (10-1) by C-H⋯π inter-actions; layers stack with no specific inter-actions between them. PMID:26594554

  18. The 1-((diorganooxy phosphonyl) methyl)-2,4- and -2,6-diamino benzenes and their derivatives

    NASA Technical Reports Server (NTRS)

    Mikroyannidis, John A. (Inventor); Kourtides, Demetrius A. (Inventor)

    1987-01-01

    The 1-((diorganooxy phosphonyl) methyl)-2,4- and -2,6-dinitro- and diamino benzenes are prepared by nitrating an (organo phosphenyl) methyl benzene to produce the dinitro compounds which are then reduced to the diamino compounds. The organo groups (alkyl, haloalkyl, aryl) on the phosphorus may be removed to give the free acids (HO)2P(=0)-. The diamino compounds may be polymerized with dianhydrides or diacyl halides to produce fire and flame resistant polymers which are useful in the manufacture of aircraft structures.

  19. Chronic toxicity of 2,4,6-trinitrotoluene to a marine polychaete and an estuarine amphipod

    SciTech Connect

    Green, A.; Moore, D.; Farrar, D.

    1999-08-01

    The chronic toxicity of sediment-associated 2,4,6-trinitrotoluene (TNT) to the marine polychaete Neanthes arenaceodentata and the estuarine amphipod Leptocheirus plumulosus was evaluated. Test organisms were exposed to sediments spiked with radiolabeled TNT for 28 d, after which time the endpoints of mortality, growth, and reproduction (L. plumulosus only) were assayed and compared against the TNT tissue concentrations as well as the TNT sediment concentrations. Survival was significantly reduced at a tissue concentration of 61 {micro}g TNT/g wet wt tissue in N. arenaceodentata and L. plumulosus with enhancement (significant for N. arenaceodentata) occurring at the lower TNT concentrations. Growth was significantly reduced at the highest TNT exposure of 10.0 {micro}g TNT/g wet wt tissue in L. plumulosus. Reproduction was significantly reduced at a tissue concentration of 6.3 {micro}g TNT/g wet wt tissue in L. plumulosus. The results of this study demonstrate that both N. arenaceodentata and L. plumulosus are sensitive to the presence of sediment-associated TNT and that more information is needed about the toxicity of TNT to benthic fauna to facilitate risk assessment and management of TNT-contaminated sites.

  20. Magnetic and structural transitions in La0.4Na0.6Fe2As2 single crystals

    DOE PAGESBeta

    Yan, Jiaqiang; Nandi, S.; Saparov, Bayrammurad I.; Cermak, P.; Xiao, Y.; Su, Y.; Jin, W. T.; Schneidewind, A.; Bruckel, Th.; McCallum, R. W.; et al

    2015-01-05

    La0.4Na0.6Fe2As2 single crystals have been grown out of an NaAs flux in an alumina crucible and characterized by measuring magnetic susceptibility, electrical resistivity, specific heat, as well as single-crystal x-ray and neutron diffraction. La0.4Na0.6Fe2As2 single crystals show a structural phase transition from a high-temperature tetragonal phase to a low-temperature orthorhombic phase at Ts=125 K. This structural transition is accompanied by an anomaly in the temperature dependence of electrical resistivity, anisotropic magnetic susceptibility, and specific heat. Concomitant with the structural phase transition, the Fe moments order along the a direction with an ordered moment of 0.7(1) μB at T=5 K. Finally,more » the low-temperature stripe antiferromagnetic structure is the same as that in other AFe2As2 (A = Ca, Sr, Ba) compounds. La0.5₋xNa0.5+xFe2As2 provides a material platform for the study of iron-based superconductors where the electron-hole asymmetry could be studied by simply varying the La/Na ratio.« less

  1. Biocompatibility of Mn0.4Zn0.6Fe2O4 Magnetic Nanoparticles and Their Thermotherapy on VX2-Carcinoma-Induced Liver Tumors.

    PubMed

    Yuan, Chun-Yan; Tang, Qiu-Sha; Zhang, Dong-Sheng

    2015-01-01

    Malignant tumors are the most serious threat to human health. Much research has focused on revealing the characteristics of this disease and developing methods of treatment. Because tumor cells are more sensitive to heat than normal cells, thermotherapy for the treatment of tumors has attracted much attention. In this paper, we presented functional Mn-Zn ferrite nanoparticles with the molecular composition of Mn0.4Zn0.6Fe2O4 as the magnetic response material for the thermotherapy. The suggested Mn-Zn ferrite nanoparticles were with a self-regulation temperature of 43 degrees C which was ideal for tumor thermotherapy. The biocompatibility and anti-tumor effect of this material were well investigated. It was found that the Mn0.4Zn0.6Fe2O4 nanoparticles have no hemolysis activity, no genotoxic effects and cytotoxicity. Its Median Lethal Dose (LD50) arrived at 6.026 g/kg and it did not induce any abnormal clinical signs in laboratory animals. Moreover, the suggested nanoparticles can increase the inhibitory ratio of weight and volume of tumors, cause tumor tissues necrosis and show the therapeutic effect on the xenograft live cancers in vivo. Based on these results, we could envision the valuable application of the Mn0.4Zn0.6Fe2O4 nanoparticles for the practical thermotherapy. PMID:26328307

  2. Bis(2,3-diamino­pyridinium) bis­(μ-pyridine-2,6-dicarboxyl­ato)-κ4 O 2,N,O 6:O 64 O 2:O 2,N,O 6-bis­[aqua­(pyridine-2,6-dicarboxyl­ato-κ3 O 2,N,O 6)bis­muthate(III)] tetra­hydrate

    PubMed Central

    Aghabozorg, Hossein; Kazemi, Shokoofeh; Agah, Ali Akbar; Mirzaei, Masoud; Notash, Behrouz

    2011-01-01

    In the centrosymmetric dinuclear complex anion of the title compound, (C5H8N3)2[Bi2(C7H3NO4)4(H2O)24H2O, the BiIII atom is eight-coordinated in an N2O6 environment and has a distorted bicapped trigonal–prismatic coordination environment. Extensive inter­molecular O—H⋯O, N—H⋯O and weak C—H⋯O hydrogen bonds lead to the stability of the crystal structure. Inter­actions between one C—H group of the 2,3-diamino­pyridinium [(2,3-dapyH)+] cation and the aromatic ring of the pyridine-2,6-dicarboxyl­ate (pydc) ligand (C—H⋯centroid distance = 2.78 Å) and π–π inter­actions between the (2,3-dapyH)+ cations and between the (2,3-dapyH)+ cation and the pydc ligand [centroid–centroid distances = 3.489 (5) and 3.694 (5) Å] are observed. PMID:21522286

  3. Synthesis of 2,6-trans- and 3,3,6-trisubstituted tetrahydropyran-4-ones from Maitland-Japp derived 2H-dihydropyran-4-ones: a total synthesis of diospongin B.

    PubMed

    Clarke, Paul A; Nasir, Nadiah Mad; Sellars, Philip B; Peter, Alejandra M; Lawson, Connor A; Burroughs, James L

    2016-07-12

    6-Substituted-2H-dihydropyran-4-one products of the Maitland-Japp reaction have been converted into tetrahydropyrans containing uncommon substitution patterns. Treatment of 6-substituted-2H-dihydropyran-4-ones with carbon nucleophiles led to the formation of tetrahydropyran rings with the 2,6-trans-stereochemical arrangement. Reaction of the same 6-substituted-2H-dihydropyran-4-ones with l-Selectride led to the formation of 3,6-disubstituted tetrahydropyran rings, while trapping of the intermediate enolate with carbon electrophiles in turn led to the formation 3,3,6-trisubstituted tetrahydropyran rings. The relative stereochemical configuration of the new substituents was controlled by the stereoelectronic preference for pseudo-axial addition of the nucleophile and trapping of the enolate from the opposite face. Application of these methods led to a synthesis of the potent anti-osteoporotic diarylheptanoid natural product diospongin B. PMID:27340028

  4. Fe L-shell lines from n (n=4, 5, 6) to 2 transitions

    NASA Astrophysics Data System (ADS)

    Chen, H.; Beiersdorfer, P.; Brown, G.; Behar, E.

    2003-03-01

    Fe L-shell emission lines at wavelengths less than 10 angstroms come from n (n great than 3) to 2 transitions. These lines embed information such as electron density and temperature that is of fundamental importance to understanding the physics of astrophysical objects. Unresolved by previous x-ray observatories, these low wavelength Fe lines are clearly observable by Chandra and XMM x-ray satellites. To meet the needs of using these lines as diagnostics, we have studied the n to 2 transitions (n = 4, 5, 6) Fe L-shell lines using the atomic codes HULLAC and FAC. Using the LLNL electron beam ion trap, we also made laboratory measurements for this wavelength region, following the success of our Fe L-shell emission lines for the 3-2 transitions (Brown et al, APJ supp. 2002). Our measurements and their comparison with code simulations will be reported, together with a discussion of the possible use of these low wavelength lines as diagnostics for astrophysics. This work was performed under the auspices of the U.S. DOE by LLNL under contract No. W-7405-Eng-48 and supported by NASA SARA grants to LLNL, GSFC, and Columbia University.

  5. Irreversible binding of biologically reduced 2,4,6-trinitrotoluene to soil

    SciTech Connect

    Achtnich, C.; Sieglen, U.; Knackmuss, H.J.; Lenke, H.

    1999-11-01

    To analyze the fate of 2,4,6-trinitrotoluene (TNT) and its reduction products, a TNT-contaminated soil was spiked with [ring-UL-{sup 14}C]TNT and treated in a laboratory slurry reactor. During an anaerobic/aerobic treatment, the total radioactivity measured in the supernatant and methanolic soil extracts decreased to 2%. The decrease corresponded to an increase of strongly bound radioactivity to the soil. Throughout the whole treatment process, mineralization of TNT was not observed. During the reductive process, unidentified polar substances increased to a maximum amount of 23.2% of the total radioactivity on the day after the start of the experiment. After the end of the anaerobic phase, still 9.7% of the radioactivity was found in this fraction. Only during the aerobic phase did the polar substances disappear completely. The irreversible character of the binding of the reduced metabolites of TNT to the soil was indicated by the failure of desorption even under rigorous and long-term extraction conditions. A significant release of radioactivity could be measured only by using high concentrations of HCl or EDTA. However, in none of the extracts were TNT or any reduced metabolites detected by HPLC and {sup 14}C-radiocounting. Size-exclusion chromatography of humic acids extracted from the treated soil indicated that the metabolites of TNT were evenly bound to the complete range of molecular size of the humic acids.

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

    SciTech Connect

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

    1989-06-01

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

  7. Transformation of 2,4,6-trinitrotoluene by the aquatic plant Myriophyllum spicatum

    SciTech Connect

    Pavlostathis, S.G.; Comstock, K.K.; Jacobson, M.E.; Saunders, F.M.

    1998-11-01

    The ability of the aquatic plant Eurasian Watermilfoil (Myriophyllum spicatum) to transform 2,4,6-trinitrotoluene (TNT) was investigated in a series of batch assays. The TNT was added to plant cultures in single and multiple consecutive additions, at various initial concentrations, to determine its transformation kinetics, identify products formed, evaluate phytotoxic effects, and to determine the effect of light deprivation on the TNT transformation process. Rapid disappearance of TNT from the plant culture media was observed. The TNT disappearance rate was a function of both plant and TNT concentration (i.e., followed mixed, second-order kinetics). The TNT transformation occurred only in the presence of plants and was inhibited by the addition of sodium azide. Phytotoxicity leading to plant chlorosis was observed in batch plant cultures with an initial TNT concentration above 5.9 {micro}M. Reductive transformation of TNT to aminodinitrotoluenes and lower levels of hydroxylaminodinitrotoluene and diaminonitrotoluenes detected in the plant culture media accounted for less than 10 to 20% of the total TNT mass added. Extraction of plant material at the end of batch incubations when all TNT was depleted from the media yielded low levels of TNT and aminodinitrotoluenes and accounted for only 3.4% of the initially added TNT mass. Light deprivation decreased both the rate and extent of the reductive transformation of TNT.

  8. Mitochondria Targeted Peptides Protect Against 1-Methyl-4-Phenyl-1,2,3,6-Tetrahydropyridine Neurotoxicity

    PubMed Central

    Yang, Lichuan; Zhao, Kesheng; Calingasan, Noel Y.; Luo, Guoxiong; Szeto, Hazel H.

    2009-01-01

    Abstract A large body of evidence suggests that mitochondrial dysfunction and oxidative damage play a role in the pathogenesis of Parkinson's disease (PD). A number of antioxidants have been effective in animal models of PD. We have developed a family of mitochondria-targeted peptides that can protect against mitochondrial swelling and apoptosis (SS peptides). In this study, we examined the ability of two peptides, SS-31 and SS-20, to protect against 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine (MPTP) neurotoxicity in mice. SS-31 produced dose-dependent complete protection against loss of dopamine and its metabolites in striatum, as well as loss of tyrosine hydroxylase immunoreactive neurons in substantia nigra pars compacta. SS-20, which does not possess intrinsic ability in scavenging reactive oxygen species, also demonstrated significant neuroprotective effects on dopaminergic neurons of MPTP-treated mice. Both SS-31 and SS-20 were very potent (nM) in preventing MPP+ (1-methyl-4-phenylpyridinium)-induced cell death in cultured dopamine cells (SN4741). Studies with isolated mitochondria showed that both SS-31 and SS-20 prevented MPP+-induced inhibition of oxygen consumption and ATP production, and mitochondrial swelling. These findings provide strong evidence that these neuroprotective peptides, which target both mitochondrial dysfunction and oxidative damage, are a promising approach for the treatment of PD. Antioxid. Redox Signal. 11, 2095–2104. PMID:19203217

  9. Genetic polymorphisms in metabolism of 2-amino-1-methyl-6-phenylimidazo[4,5-b] pyridine.

    PubMed

    Kim, Dojung; Lee, Young-Joo; Ryu, Heui-Young; Lee, Jin-Hee; Kim, Hyun-Kyung; Kim, Eunhee; Moon, Jae-Dong; Chang, Dong Deuk; Yoon, Hae-Seong

    2013-01-01

    Heterocyclic amines (HCAs) are naturally produced during common cooking processes for meats and fish. HCAs are metabolized by various enzymes, including cytochromes P450, N-acetyl transferases, and sulfotransferases, and their bioactivated metabolites are considered to bind to DNA or protein to show carcinogenic effects. More than 20 HCAs have been identified, of which 2-amino-1-methyl-6-phenylimidazo[4,5-b]pyridine (PhIP) is classified as 'reasonably anticipated to be a human carcinogen' to develop cancers in breast, colon and prostate. The purpose of this study was to evaluate human exposure levels of PhIP and to understand the role of genetic polymorphisms of enzymes on PhIP metabolism. Urine samples were collected from subjects (n = 100) before 3-day meat-restricted diets. Subjects consumed grilled chicken, and their blood and urine were collected before and after the administration of the chickens to investigate genetic polymorphisms and PhIP levels. The mean PhIP levels were 4.22 ± 0.12, 0.61 ± 0.19 and 22.64 ± 1.00 pg ml(-1) in urine under normal conditions and before and after chicken administration, respectively. Among 21 Single-nucleotide polymorphisms (SNP) of CYP1A1, CYP1A2, NATs and UGTs investigated in this study, genotypic groups of CYP1A1/T6235C (MSP I) and CYP1A2/-2467delT showed significant differences in PhIP excretion (P < 0.05). These results suggest that genetic polymorphisms might affect PhIP metabolism, which could improve understanding of populations subject to PhIP-derived health risk. PMID:22131055

  10. Acute toxicity of 2,4,6-trinitrotoluene in earthworm (Eisenia andrei).

    PubMed

    Robidoux, P Y; Hawari, J; Thiboutot, S; Ampleman, G; Sunahara, G I

    1999-11-01

    2,4,6-Trinitrotoluene (TNT) is an worldwide recalcitrant environmental contaminant and is toxic to a number of organisms including humans. This study examines the acute effects (lethal and biomass changes) of TNT on the oligochaetes species Eisenia andrei, using the 3-day filter paper, and the 7- and 14-day direct contact spiked soil (OECD artificial and forest soil) toxicity tests. Studies using the filter paper test indicated that the lethality of TNT could be detected in the range 1.5 to 14.2 microg/cm(2), with significant biomass (body weight) changes occurring at the lowest concentration. Acute effects (lethality) could not be measured when earthworms were placed on filter paper containing a saturated aqueous solution of TNT. This may indicate that with these exposure conditions, TNT may have been adsorbed to the filter paper, and that this matrix should be saturated with TNT before becoming available to the earthworms. Spiked soil toxicity tests indicated that the E. andrei lethality by TNT was >1.5 times higher when earthworms were exposed to TNT-spiked forest soil (LOEC:260 mg/kg; LC(50) 14 days 222.4 mg/kg) than to spiked OECD artificial soil (LOEC:420 mg/kg; LC(50) 14 days: 364.9 mg/kg). The sublethal effect on biomass change at the selected TNT concentrations in soil was not significant compared to controls. Results indicate that the bioanalytical methods described in this article could be used as TNT toxicity assessment tools. This soil quality test method gives valuable information for the screening of soil toxicity. PMID:10581125

  11. Ethyl 2-amino-4-(4-fluoro­phen­yl)-6-meth­oxy-4H-benzo[h]chromene-3-carboxyl­ate

    PubMed Central

    El-Agrody, Ahmed M.; Al-Omar, Mohamed A.; Amr, Abdel-Galil E.; Chia, Tze Shyang; Fun, Hoong-Kun

    2012-01-01

    In the title compound, C23H20FNO4, the fluoro-substituted benzene ring is approximately perpendicular to the mean plane of the 4H-benzo[h]chromene ring system [maximum deviation = 0.264 (1) Å], with a dihedral angle of 83.79 (6)°. The pyran ring adopts a flattened boat conformation. The meth­oxy group is slightly twisted from the attached benzene ring of the 4H-benzo[h]chromene moiety [C—O—C—C = −2.1 (2)°]. An intra­molecular N—H⋯O hydrogen bond generates an S(6) ring motif. In the crystal, mol­ecules are linked by N—H⋯O and N—H⋯F hydrogen bonds into a layer parallel to the bc plane. The crystal packing also features C—H⋯π inter­actions. PMID:22719576

  12. 6,7,4'-trihydroxyisoflavone inhibits HCT-116 human colon cancer cell proliferation by targeting CDK1 and CDK2.

    PubMed

    Lee, Dong Eun; Lee, Ki Won; Jung, Sung Keun; Lee, Eun Jung; Hwang, Jung A; Lim, Tae-Gyu; Kim, Bo Yeon; Bode, Ann M; Lee, Hyong Joo; Dong, Zigang

    2011-04-01

    Colon cancer is a common epithelial malignancies worldwide. Epidemiologic evidence has shown that nutrition and dietary components are important environmental factors involved in the development of this disease. We investigated the biological activity of 6,7,4'-trihydroxyisoflavone (6,7,4'-THIF, a metabolite of daidzein) in in vitro and in vivo models of human colon cancer. 6,7,4'-THIF suppressed anchorage-dependent and -independent growth of HCT-116 and DLD1 human colon cancer cells more effectively than daidzein. In addition, 6,7,4'-THIF induced cell cycle arrest at the S and G2/M phases in HCT-116 human colon cancer cells. Western blot analysis revealed that 6,7,4'-THIF effectively suppressed the expression of cyclin-dependent kinase (CDK) 2, but had no effect on other S- or G2/M-phase regulatory proteins such as cyclin A, cyclin B1 or CDK1. Daidzein did not affect the expression of any of these proteins. In kinase and pull-down assays, 6,7,4'-THIF, but not daidzein, inhibited CDK1 and CDK2 activities in HCT-116 cells by directly interacting with CDK1 and CDK2. In a xenograft mouse model, 6,7,4'-THIF significantly decreased tumor growth, volume and weight of HCT-116 xenografts. 6,7,4'-THIF bound directly to CDK1 and CDK2 in vivo, resulting in the suppression of CDK1 and CDK2 activity in tumors corresponding with our in vitro results. Collectively, these results suggest that CDK1 and CDK2 are potential molecular targets of 6,7,4'-THIF to suppress HCT-116 cell proliferation in vitro and in vivo. These findings provide insight into the biological actions of 6,7,4'-THIF and might establish a molecular basis for the development of new cancer therapeutic agents. PMID:21258042

  13. Quantum chemical and kinetic study on dioxin formation from the 2,4,6-TCP and 2,4-DCP precursors.

    PubMed

    Zhang, Qingzhu; Yu, Wanni; Zhang, Ruixue; Zhou, Qin; Gao, Rui; Wang, Wenxing

    2010-05-01

    This study focuses on the homogeneous gas-phase formation of polychlorinated dibenzo-p-dioxins (PCDDs) and dibenzofurans (PCDFs) from the 2,4,6-trichlorophenol (2,4,6-TCP) and 2,4-dichlorophenol (2,4-DCP) precursors, which were found both in the gas phase and in the fly ash samples as the dominating chlorophenol congeners in municipal waste incinerators (MWIs). Molecular orbital theory calculations have been performed for the formation mechanism. The geometrical parameters and vibrational frequencies of all the stationary points were calculated at the MPWB1K level with the 6-31+G(d,p) basis set. Single-point energy calculations were carried out at the MPWB1K/6-311+G(3df,2p) level of theory. Canonical variational transition-state (CVT) theory with small curvature tunneling (SCT) contribution was used to predict the rate constants of crucial elementary steps over the temperature range of interest (600-1200 K). The rate-temperature formulas were fitted for the first time. The pre-exponential factor, the activation energy, and the rate constants are reported. This study shows that at least one chlorine substituent in the ortho position is needed for the formation of PCDDs from the condensation of chlorophenols. The results presented here should help to clarify and detail the formation mechanism of PCDD/PCDFs (PCDD/Fs for short) from chlorophenol precursors in real waste combustion. PMID:20380413

  14. Microwave absorption of gamma'-Fe2.6 Ni1.4N nanoparticles derived from nitriding counterpart precursor.

    PubMed

    Huang, H; Wang, F; Lv, B; Xue, F H; Guo, D Y; Park, W J; Lee, W J; Dong, X L

    2012-04-01

    Gamma-Fe2.6Ni1.4 nanoparticles were prepared by the arc-discharge method as the precursor and its nitride counterpart of gamma'-Fe2.6Ni14N nanoparticles was synthesized directly through a thermal ammonolysis reaction at the temperature of 673 K for two hours. The resultant product was identified as a homogeneous ternary nitride with nearly spherical shape and average size of about 60.0 nm. The electromagnetic characteristics of gamma'-Fe2.6Ni1.4N derivant and gamma-Fe2.6Ni1.4 precursor have been studied in the frequency range of 2-18 GHz. Compared with the precursor, gamma'-Fe2.6Ni1.4N nanoparticles exhibits an enhanced electromagnetic absorption property resulted from the increased dielectric loss by nitriding process. The optimal reflection loss (RL) of gamma'-Fe2.6Ni1.4N nanoparticles/paraffin composite can reach -39.9 dB at 5.2 GHz in a thickness of 2.29 mm, and the frequency band corresponding RL < -10 dB is over 2.6-18 GHz in the thickness range of 0.78-4.20 mm. PMID:22849063

  15. Magnetic investigation of silver sheathed Sr0.6K0.4Fe2As2 superconductor

    NASA Astrophysics Data System (ADS)

    Brunner, Boris; Reissner, Michael; Kováč, Pavol; Yao, Chao; Zhang, Xianping; Ma, Yanwei

    Magnetic investigation of a silver sheathed Sr0.6K0.4Fe2As2 tape prepared by ex-situ powder-in-tube technique (PIT) is reported. A transition temperature of 34.2 K was achieved. Dc magnetic measurements were performed in fields up to 14 T between 4.2 K and Tc. From hysteresis loops magnetic critical current densities Jc were determined. The tape exhibits excellent Jc performance. In low fields, the observed steep decline of Jc in increasing field is comparable to that measured in MgB2, although at a significantly lower absolute value. A kink-like crossover to a much flatter dependence at higher fields allows for a much better high field performance than that of MgB2. Such kink is also visible in the field dependence of the mean activation energies U, which were determined from magnetic relaxation measurements. The obtained U values are similar (< 40 meV at 4.2 K and 1 T) to those of Bi2212 tapes, but an order of magnitude smaller in comparison with good MgB2 wires.

  16. 75 FR 11740 - S-Abscisic Acid, (S)-5-(1-hydroxy-2,6,6-trimethyl-4-oxo-1-cyclohex-2-enyl)-3-methyl-penta-(2Z,4E...

    Federal Register 2010, 2011, 2012, 2013, 2014

    2010-03-12

    ... Findings In the Federal Register of May 6, 2009 (74 FR 20946) (FRL-8411-2), EPA issued a notice pursuant to.... ABA is a plant regulator present in all vascular plants, algae, and some fungi. Its name derives from... Executive Order 12866, entitled Regulatory Planning and Review (58 FR 51735, October 4, 1993). Because...

  17. New estimates of global CH4 and C2H6 production in the Precambrian crust

    NASA Astrophysics Data System (ADS)

    Sutcliffe, Chelsea N.; Lacrampe-Couloume, Georges; Ballentine, Chris J.; Sherwood Lollar, Barbara

    2015-04-01

    Saline fracture fluids found deep within the Precambrian shield possess isotopic and geochemical signatures consistent with prolonged water rock interaction. Noble gas-derived residence times of these fluids, on the order of millions to billions of years, highlight their significance as an ancient deep hydrosphere (Lippmann-Pipke et al., 2011; Holland et al., 2013). With mM concentrations of dissolved gases such as H2 and hydrocarbons, these fracture fluids are energy rich and capable of sustaining microbial communities of H2-utilizing methanogens and sulphate reducers (Lin et al., 2006). Globally, Precambrian rocks constitute over 70% of the volume of the continental crust (Goodwin, 1996) and represent a substantial under-investigated source of such dissolved gases. Recent calculations of global H2 production from these Precambrian Shield rocks, including both hydration reactions and radiolysis, doubles previous estimates to an increased rate of 0.4-2.3 x 1011 mol/yr (Sherwood Lollar et al., 2014). This has important consequences for hydrocarbon production, reflected in the high abundance of CH4 and C2H6 in dissolved fracture gases, up to 80 and 10 vol %, respectively. Given the long residence times of these fluids, hydrocarbon production could have persisted on geological timescales. To date, production from this source has not been incorporated into models of evolution of the early atmosphere. Additionally, the quantification of abiotic sources of methane and ethane in the analogous terrestrial Precambrian crust could contribute to our understanding of the origin of the episodic traces of methane recently detected on Mars (Webster et al., 2014). Investigating the origin of these gases has important implications for the global carbon cycle, as well as the distribution of life in the terrestrial deep subsurface and on other planets. We examine the isotopic evolution of these fracture fluids in the Canadian Shield and provide the first attempts to estimate methane

  18. 40 CFR 721.4589 - Propanedioic acid, [(4-methoxyphenyl)methylene]-, bis(1,2,2,6,6-pentamethyl-4-piperdinyl) ester...

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ...-pentamethyl-4-piperdinyl) ester (9CI). 721.4589 Section 721.4589 Protection of Environment ENVIRONMENTAL...-pentamethyl-4-piperdinyl) ester (9CI). (a) Chemical substance and significant new uses subject to reporting...) ester (9CI) (PMN P-95-1411; CAS No. 147783-69-5) is subject to reporting under this section for...

  19. 40 CFR 721.4589 - Propanedioic acid, [(4-methoxyphenyl)methylene]-, bis(1,2,2,6,6-pentamethyl-4-piperdinyl) ester...

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ...-pentamethyl-4-piperdinyl) ester (9CI). 721.4589 Section 721.4589 Protection of Environment ENVIRONMENTAL...-pentamethyl-4-piperdinyl) ester (9CI). (a) Chemical substance and significant new uses subject to reporting...) ester (9CI) (PMN P-95-1411; CAS No. 147783-69-5) is subject to reporting under this section for...

  20. Research program and teaching led by the master in Hippocrates' Epidemics 2, 4 and 6.

    PubMed

    Alessi, Robert

    2010-01-01

    This paper addresses the extent to which one may identify in the author of Epidemics 2, 4 and 6 the personality of a master who shared - and probably led--with several colleagues a research program focused on a few topics which were both used for teaching purposes. The first lines of Epidemics 2.3.1 (the so-called katastasis of Perinthus), are the starting-point of the analysis, where information is given about the arrival in Perinthus of a community of doctors, probably composed by masters and disciples. Further commenting on this difficult passage (where a new establishment ot the text is proposed) in connection with others shows the author either expressing his disagreement with colleagues, or making recommendations to pupils, by words which denote a particularly strong and distinguished personality whose purpose is not to give to the reader a complete description of diseases and symptoms for his observations were in fact determined by precise research considerations. Medical research is in fact, in this group of doctors and pupils arriving in Perinthus where the personality of the author prevails, closely related to the needs of teaching. PMID:21560573

  1. The high pressure-temperature phase behavior of 2,4,6-trinitrotoluene (TNT)

    NASA Astrophysics Data System (ADS)

    Bowden, Patrick; Chellappa, Raja; Dattelbaum, Dana; Manner, Virginia; Mack, Nathan; Liu, Zhenxian

    2013-06-01

    2,4,6-trinitrotoluene (TNT) is a widely used explosive that is relatively insensitive to initiation by shock loading. While the detonation properties of TNT have been extensively reported, the high pressure-temperature (P - T) stability of TNT has not been investigated in detail. In addition, there are no studies that have determined the effects of pressure on the stability of the liquid phase. At ambient conditions, TNT crystallizes in a monoclinic lattice (space group P21 / a) , and our previous x-ray diffraction (XRD) measurements at room temperature suggested a phase transition to orthorhombic (space group Pca21) at ~20 GPa. In this work, we have performed in situ synchrotron XRD and vibrational spectroscopy measurements at various P - T conditions along isothermal and isobaric pathways to confirm previously reported phase transitions, and investigate phase stabilities up to 30 GPa and 500°C. Using all the available data, we have established the first comprehensive high P - T phase diagram of TNT, including the melting line as a function of pressure. While our synchrotron IR and Raman spectroscopy measurements indicate spectral changes at ~2 GPa, careful XRD measurements (hydrostatic, He medium and non-hydrostatic) reveal that the monoclinic phase is likely stable up to 20 GPa. We will present a self-consistent P - V - T equation of state derived from the reported structural and vibrational data.

  2. New 2-phenyl-4,5,6,7-tetrahydro-2H-indazole derivatives as paddy field herbicides.

    PubMed

    Hwang, In Taek; Kim, Hyoung Rae; Jeon, Dong Ju; Hong, Kyung Sik; Song, Jong Hwan; Chung, Chang Kook; Cho, Kwang Yun

    2005-05-01

    A series of 3-chloro-2-(4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-2H-indazole derivatives containing various substituted isoxazolinylmethoxy groups at the 5-position of the benzene ring were synthesized and their herbicidal activities assessed under greenhouse and flooded paddy conditions. Among them, compounds having a phenyl or cyano substituent at the 3-position of the 5-methyl-isoxazolin-5-yl structure demonstrated good rice selectivity and potent herbicidal activity against annual weeds at 16-63 g AI ha(-1) under greenhouse conditions. Field trials indicated that these two compounds controlled a wide range of annual weeds rapidly with a good tolerance on transplanted rice seedlings by pre-emergence application. They showed a low mammalian and environmental toxicity in various toxicological tests. PMID:15627239

  3. Nanocrystalline Pyrochlore La2Sn1.6Zr0.4 as a New Candidate for Supercapacitor Electrodes.

    PubMed

    Shanmugavani, A; Murugeswari, R; Sanjeeviraja, C; Selvan, R Kalai

    2015-04-01

    Nanocrystalline La2Sn1.6Zr0.4O7 is synthesized by microwave assisted combustion method. The phase formation and morphological features of La2Sn1.6Zr0.4O7 are characterized by X-ray diffrac- tion (XRD), X-Ray photoelectron spectroscopy (XPS), Fourier Transform Infrared (FT-IR) spectrum and Transmission Electron Microscopy (TEM) respectively. XRD pattern shows the formation of cubic Pyrochlore structure of La2Sn1.6Zr0.4O7. FTIR studies attributed the presence of characteristic functional groups of La-O, Sn-O and Zr-O. TEM image reveals that the size of La2Sn1.6Zr0.4O7 particle exhibits from 50 nm to 100 nm and the observed d-spacing from HRTEM is matched well with the XRD d-spacing. The SAED pattern shows the polycrystalline behaviour of La2Sn1.6Zr0.4O7. The room temperature electrical conductivity of La2Sn1.6Zr0.4O7 is 3.12 x 10(-6) S cm(-1). The synthe- sized La2Sn1.6Zr0.4O7 particle is explored as electrodes for supercapacitor and the performances are studied by cyclic voltammetric and charge discharge studies using 1 M H2SO4 electrolyte. From charge-discharge analysis the specific capacitance was found to be 74 Fg(-1) at 1 mA cm(-2). The resistive behaviour of the electrodes is studied through electrochemical impedance spectroscopy. Also the cycling stability is studied by performing the 100 charge-discharge cycles. It reveals that there is almost 100% cycling stability is achieved. Hence nanocrystalline La2Sn1.6Zr0.4O7 pyrochlore can have the feasibility as an electrode material for supercapacitor application. PMID:26353494

  4. 2-Amino-6-methyl-4,5,6,7-tetra-hydro-1-benzothio-phene-3-carbonitrile.

    PubMed

    Ziaulla, Mohamed; Banu, Afshan; Begum, Noor Shahina; Panchamukhi, Shridhar I; Khazi, I M

    2011-01-01

    In the title compound, C(10)H(12)N(2)S, one of the C atoms of the cyclo-hexene ring (at position 6) and the methyl group attached to it are disordered over two sets of sites in a 0.650 (3):0.350 (3) ratio. The cyclo-hexene ring in both the major and minor occupancy conformers adopts a half-chair conformation. The thio-phene ring is essentially planar (r.m.s. deviation = 0.05 Å). In the crystal, N-H⋯N hydrogen bonds involving the amino groups result in inversion dimers with R(2) (2)(12) graph-set motif. Further N-H⋯N hydrogen bonds involving the amino and carbonitrile groups generate zigzag chains along the a axis. PMID:21522444

  5. Rate Coefficients of C2H with C2H4, C2H6, and H2 from 150 to 359 K

    NASA Technical Reports Server (NTRS)

    Opansky, Brian J.; Leone, Stephen R.

    1996-01-01

    Rate coefficients for the reactions C2H with C2H4, C2H6, and H2 are measured over the temperature range 150-359 K using transient infrared laser absorption spectroscopy. The ethynyl radical is formed by photolysis of C2H2 with a pulsed excimer laser at 193 nm, and its transient absorption is monitored with a color center laser on the Q(sub 11)(9) line of the A(sup 2) Pi-Chi(sup 2) Sigma transition at 3593.68 cm(exp -1). Over the experimental temperature range 150-359 K the rate constants of C2H with C2H4, C2H6, and H2 can be fitted to the Arrhenius expressions k(sub C2H4) = (7.8 +/- 0.6) x 10(exp -11) exp[(134 +/- 44)/T], k(sub C2H6) = (3.5 +/- 0.3) x 10(exp -11) exp[(2.9 +/- 16)/T], and k(sub H2) = (1.2 +/- 0.3) x 10(exp -11) exp[(-998 +/- 57)]/T cm(exp 3) molecule(exp -1) sec(exp -1). The data for C2H with C2H4 and C2H6 indicate a negligible activation energy to product formation shown by the mild negative temperature dependence of both reactions. When the H2 data are plotted together with the most recent high-temperature results from 295 to 854 K, a slight curvature is observed. The H2 data can be fit to the non-Arrhenius form k(sub H2) = 9.2 x 10(exp -18) T(sup 2.17 +/- 0.50) exp[(-478 +/- 165)/T] cm(exp 3) molecules(exp -1) sec(exp -1). The curvature in the Arrhenius plot is discussed in terms of both quantum mechanical tunneling of the H atom from H2 to the C2H radical and bending mode contributions to the partition function.

  6. Microstructure and dielectric tunable properties of Ba0.6Sr0.4TiO3-Mg2SiO4-MgO composite.

    PubMed

    He, Yanyan; Xu, Yebin; Liu, Ting; Zeng, Chunlian; Chen, Wanping

    2010-07-01

    Ba(0.6)Sr(0.4)TiO(3)-Mg(2)SiO(4)-MgO composite ceramics were prepared by a solid-state reaction method and their dielectric tunable characteristics were investigated for the potential application as microwave tunable materials. The addition of Mg(2)SiO(4)-MgO into Ba(0.6)Sr(0.4)TiO(3) forms ferroelectric (Ba(0.6)Sr(0.4)TiO(3))-dielectric (Mg(2)SiO(4)-MgO) composites and shifts the Curie temperature to a lower temperature. The dielectric constant and loss tangent of Ba(0.6)Sr(0.4)TiO(3)-Mg(2)Si(O4)- MgO composites have been decreased and the overall tunability is maintained at a sufficiently high level. The microwave dielectric properties of Ba(0.6)Sr(0.4)TiO(3)-Mg(2)Si(O4)-MgO composites were evaluated. Ba(0.6)Sr(0.4)TiO(3)-Mg(2)SiO(4)-MgO composites have tunability of 9.2 to 10.5% at 100 kHz under 2 kV/mm, indicating that it is a promising candidate material for tunable microwave applications requiring a low dielectric constant. PMID:20639146

  7. Preparation and Thermal Conductivity of Sm2(Zr0.6Ce0.4)2O7 Ceramic

    NASA Astrophysics Data System (ADS)

    Zhang, Hong-Song; Sun, Kun; Xu, Qiang; Wang, Fu-Chi; Liu, Ling

    2009-11-01

    A pure Sm2(Zr0.6Ce0.4)2O7 ceramic was prepared via solid-state reaction using ZrO2, CeO2, and Sm2O3 as the starting powders at 1600 °C for 10 h. The phase composition and microstructure were studied by X-ray diffraction (XRD), Fourier-transform infrared spectrometer (FT-IR), and scanning electron microscope (SEM). The thermal conductivity was measured by laser-flash method. The results indicated that the prepared ceramic had a pure fluorite structure. Its microstructure was dense with a relative density of 93.35% and there were no other unreacted oxides or interphases in the interfaces between grains. Because of the structure transformation from pyrochlore to fluorite, the synthesized product had a higher thermal conductivity than Sm2Zr2O7 ceramic. However, the average thermal conductivity of Sm2(Zr0.6Ce0.3)2O7 was lower than that of yttria-stabilized zirconia. The measurements of thermal conductivity suggested that the synthesized ceramic can be used as a new material for new thermal barrier coatings in the future.

  8. N-[2-(5-Bromo-2-morpholin-4-ylpyrim­idin-4-ylsulfan­yl)-4-meth­oxy­phen­yl]-2,4,6-trimethyl­benzene­sulfonamide

    PubMed Central

    Kumar, Mohan; Mallesha, L.; Sridhar, M. A.; Kapoor, Kamini; Gupta, Vivek K.; Kant, Rajni

    2012-01-01

    In the title compound, C24H27BrN4O4S2, the mol­ecule is twisted at the sulfonyl S atom with a C—S(O2)—N(H)—C torsion angle of 62.6 (3)°. The benzene rings bridged by the sulfonamide group are tilted to each other by a dihedral angle of 60.6 (1)°. The dihedral angle between the sulfur-bridged pyrimidine and benzene rings is 62.7 (1)°. The morpholine ring adopts a chair conformation. The mol­ecular conformation is stabilized by a weak intra­molecular π–π stacking inter­action between the pyrimidine and the 2,4,6-trimethyl­benzene rings [centroid–centroid distance = 3.793 (2) Å]. In the crystal, mol­ecules are linked by N—H⋯O hydrogen bonds into a chain along the b axis. PMID:23284396

  9. Synthesis and in vitro anticancer evaluation of some 4,6-diamino-1,3,5-triazine-2-carbohydrazides as Rad6 ubiquitin conjugating enzyme inhibitors.

    PubMed

    Kothayer, Hend; Spencer, Sebastian M; Tripathi, Kaushlendra; Westwell, Andrew D; Palle, Komaraiah

    2016-04-15

    Series of 4-amino-6-(arylamino)-1,3,5-triazine-2-carbohydrazides (3a-e) and N'-phenyl-4,6-bis(arylamino)-1,3,5-triazine-2-carbohydrazides (6a-e), for ease of readership, we will abbreviate our compound names as 'new triazines', have been synthesized, based on the previously reported Rad6B-inhibitory diamino-triazinylmethyl benzoate anticancer agents TZ9 and 4-amino-N'-phenyl-6-(arylamino)-1,3,5-triazine-2-carbohydrazides. Synthesis of the target compounds was readily accomplished in two steps from either bis-aryl/aryl biguanides via reaction of phenylhydrazine or hydrazinehydrate with key 4-amino-6-bis(arylamino)/(arylamino)-1,3,5-triazine-2-carboxylate intermediates. These new triazine derivatives were evaluated for their abilities to inhibit Rad6B ubiquitin conjugation and in vitro anticancer activity against several human cancer cell lines: ovarian (OV90 and A2780), lung (H1299 and A549), breast (MCF-7 and MDA-MB231) and colon (HT29) cancer cells by MTS assays. All the 10 new triazines exhibited superior Rad6B inhibitory activities in comparison to selective Rad6 inhibitor TZ9 that was reported previously. Similarly, new triazines also showed better IC50 values in survival assays of various tumor cell lines. Particularly, new triazines 6a-c, exhibited lower IC50 (3.3-22μM) values compared to TZ9. PMID:26965855

  10. Energy level properties of 4p{sup 6}4d{sup 3}, 4p{sup 6}4d{sup 2}4f, and 4p{sup 5}4d{sup 4} configurations of the W{sup 35+} ion

    SciTech Connect

    Bogdanovich, P. Kisielius, R.

    2014-11-15

    The ab initio quasirelativistic Hartree–Fock method developed specifically for the calculation of spectroscopic parameters of heavy atoms and highly charged ions was used to derive spectral data for the multicharged tungsten ion W{sup 35+}. The configuration interaction method was applied to include the electron-correlation effects. The relativistic effects were taken into account in the Breit–Pauli approximation for quasirelativistic Hartree–Fock radial orbitals. The energy level spectra, radiative lifetimes τ, and Lande g-factors have been calculated for the 4p{sup 6}4d{sup 3}, 4p{sup 6}4d{sup 2}4f, and 4p{sup 5}4d{sup 4} configurations of the W{sup 35+} ion.

  11. Molybdenum complexes derived from the oxydianiline [(2-NH2C6H4)2O]: synthesis, characterization and ε-caprolactone ROP capability.

    PubMed

    Yang, Wenxue; Zhao, Ke-Qing; Redshaw, Carl; Elsegood, Mark R J

    2015-08-01

    The reaction of Na2MoO4 with 2,2'-oxydianiline (2-aminophenylether), (2-NH2C6H4)2O, LH4, in DME (DME = 1,2-dimethoxyethane) in the presence of Et3N and Me3SiCl afforded either the bis(imido) molybdenum(vi) complex {Mo(L)Cl2(DME)} (), where L = (2-NC6H4)2O, or the molybdenum(v) salt [Mo(L')Cl4][Et3NH] (), where L' = [(2-NH2C6H4)(2-NC6H4)O], depending on the work-up method employed. The same diamine reacted with in situ [Mo(NtBu)2Cl2(DME)] afforded a tetra-nuclear complex [Mo4Cl3(NtBu)3(OSiMe3)(μ4-O)(L)2(L')22MeCN (·2MeCN). The crystal structures of , and ·2MeCN have been determined. The structure of the bis(imido) complex contains two unique molecules paired up via weak π-stacking, whereas the structure of contains a chelating amine/imido ligand, and is made up of discrete units of two cations and two anions which are interacting via H-bonding. The tetra-nuclear structure contains four different types of distorted octahedral molybdenum centre, and a bent Me3SiO group thought to originate from the precursor synthesis. Complexes have been screened for their ability to ring open polymerize (ROP) ε-caprolactone. For and (not ), conversion rates were good (>90%) at high temperatures (100 °C) over 6-24 h, and the polymerization proceeded in a living manner. PMID:26107689

  12. Novel opioid peptide derived antagonists containing (2S)-2-methyl-3-(2,6-dimethyl-4-carbamoylphenyl)propanoic acid [(2S)-Mdcp].

    PubMed

    Ghosh, Animesh; Luo, Jie; Liu, Chen; Weltrowska, Grazyna; Lemieux, Carole; Chung, Nga N; Lu, Yixin; Schiller, Peter W

    2008-09-25

    A synthesis of the novel tyrosine analogue (2 S)-2-methyl-3-(2,6-dimethyl-4-carbamoylphenyl)propanoic acid [(2 S)-Mdcp] (15) was developed. In (2 S)-Mdcp, the amino and hydroxyl groups of 2',6'-dimethyltyrosine are replaced by a methyl and a carbamoyl group, respectively, and its substitution for Tyr (1) in opioid agonist peptides resulted in compounds showing antagonism at all three opioid receptors. The cyclic peptide (2 S)-Mdcp-c[D-Cys-Gly-Phe(pNO 2)-D-Cys]NH 2 (1) was a potent and selective mu antagonist, whereas (2 S)-Mdcp-c[D-Pen-Gly-Phe(pF)-Pen]-Phe-OH (3) showed subnanomolar delta antagonist activity and extraordinary delta selectivity. PMID:18800771

  13. Novel Opioid Peptide Derived Antagonists Containing (2S)-2-Methyl-3-(2,6-dimethyl-4-carbamoylphenyl)propanoic Acid [(2S)-Mdcp

    PubMed Central

    Ghosh, Animesh; Luo, Jie; Liu, Chen; Weltrowska, Grazyna; Lemieux, Carole; Chung, Nga N.; Lu, Yixin; Schiller, Peter W.

    2009-01-01

    A synthesis of the novel tyrosine analogue (2S)-2-methyl-3-(2,6-dimethyl-4-carbamoylphenyl)propanoic acid [(2S)-Mdcp] (15) was developed. In (2S)-Mdcp the amino- and hydroxyl groups of 2',6'-dimethyltyrosine are replaced by a methyl- and a carbamoyl group, respectively, and its substitution for Tyr1 in opioid agonist peptides resulted in compounds showing antagonism at all three opioid receptors. The cyclic peptide (2S)-Mdcp-c[D-Cys-Gly-Phe(pNO2)-D-Cys]NH2 (1) was a potent and selective μ antagonist, whereas (2S)-Mdcp-c[D-Pen-Gly-Phe(pF)-Pen]-Phe-OH (3) showed subnanomolar δ antagonist activity and extraordinary δ selectivity. PMID:18800771

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

    PubMed

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

    2016-08-15

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

  15. Structural change induced by thermal annealing of red-light-emitting ZnSnF66H2O:Mn4+ hexahydrate phosphor

    NASA Astrophysics Data System (ADS)

    Hoshino, Ryosuke; Nakamura, Toshihiro; Adachi, Sadao

    2016-05-01

    Effects of thermal annealing on the red-emitting ZnSnF66H2O:Mn4+ hexahydrate phosphor properties were investigated using X-ray diffraction measurement (XRD), photoluminescence (PL) analysis, and Raman scattering spectroscopy. Thermal annealing was performed at T a = 50 to 400 °C in air for 1 h. Mn4+-related red emission wavelengths were redshifted about 5 nm after annealing at T a ≥ 200 °C with greatly decreased emission intensities. This change in PL spectral feature was attributed to the dehydration of the hexahydrate phosphor, supported by the XRD and Raman scattering results. The XRD and PL intensity analyses determined thermal decomposition energies of ∼0.3 eV from the ZnSnF66H2O hexahydrate to anhydrate and of ∼0.9 eV from the ZnSnF6 anhydrate to metallic fluorid/oxide (ZnF2/SnO2). A comparative discussion was given on the PL properties of two different Mn4+-activated phosphors, Ba–IV–F6:Mn4+ anhydrate and Zn–IV–F66H2O:Mn4+ hexahydrate phosphors with IV = Si, Ge, and Sn.

  16. 250-MHz synchronously pumped optical parametric oscillator at 2.25-2.6 μm and 4.1-4.9 μm.

    PubMed

    Coluccelli, Nicola; Fonnum, Helge; Haakestad, Magnus; Gambetta, Alessio; Gatti, Davide; Marangoni, Marco; Laporta, Paolo; Galzerano, Gianluca

    2012-09-24

    A compact and versatile femtosecond mid-IR source is presented, based on an optical parametric oscillator (OPO) synchronously pumped by a commercial 250-MHz Er:fiber laser. The mid-IR spectrum can be tuned in the range 2.25-2.6 μm (signal) and 4.1-4.9 μm (idler), with average power from 20 to 60 mW. At 2.5 μm a minimum pulse duration of 110 fs and a power of 40 mW have been obtained. Active stabilization of the OPO cavity length has been achieved in the whole tuning range. PMID:23037354

  17. Transformation of 2,4,6-trinitrotoluene in soil in the presence of the earthworm Eisenia andrei

    SciTech Connect

    Renoux, A.Y.; Sarrazin, M.; Hawari, J.; Sunahara, G.I.

    2000-06-01

    The ability of the earthworm Eisenia andrei to metabolize 2,4,6-trinitrotoluene (TNT) was studied in experiments with TNT-spiked soils, dermal contact tests, and with an in vitro assay. Lethality of TNT in a forest sandy soil was first determined. Then TNT at lethal and sublethal concentrations was applied to the same soil and was monitored along with its metabolites in extracts of soil and earthworm tissue for up to 14 d post application. High performance liquid chromatography-ultra violet analyses indicated that TNT was transformed in the presence of E. andrei by a reductive pathway to 2-amino-3,6-dinitrotoluene (2-ADNT), 4-amino-2,6-dinitrotoluene (4-ADNT), 2,4-diamino-6-nitrotoluene (2.4-DANT), and traces of 2,6-diamino-4-nitrotoluene (2,6-DANT) in earthworm tissues. This transformation could be explained by either a metabolic mechanism within the earthworm or by the enhancement of an earthworm-associated microbial activity or both. The TNT concentrations decreased from the spiked soils. However, the monoamino-dinitrotoluene (2-ADNT and 4-ADNT) concentrations increased with exposure duration and were dependent on the initial TNT soil concentrations. This was also observed to a lesser extent in the TNT-spiked soils with no earthworms present. The biotransformation of TNT into 2-ADNT, 4-ADNT, and 2,4-DANT and the presence of these metabolites in E. andrei after dermal contact on TNT-spiked filter paper showed that dermal uptake can be a significant exposure route for TNT. In vitro experiments showed that earthworm homogenate could metabolize TNT and form 2-ADNT and 4-ADNT at room temperature and at 37 C. This effect was inhibited by heat inactivation prior to incubation or by incubation at 4 C, suggesting that the biotransformation of TNT in the presence of E. andrei may be enzymatic in nature.

  18. Strongly enhanced current densities in Sr0.6K0.4Fe2As2 + Sn superconducting tapes

    PubMed Central

    Lin, He; Yao, Chao; Zhang, Xianping; Zhang, Haitao; Wang, Dongliang; Zhang, Qianjun; Ma, Yanwei; Awaji, Satoshi; Watanabe, Kazuo

    2014-01-01

    Improving transport current has been the primary topic for practical application of superconducting wires and tapes. However, the porous nature of powder-in-tube (PIT) processed iron-based tapes is one of the important reasons for low critical current density (Jc) values. In this work, the superconducting core density of ex-situ Sr0.6K0.4Fe2As2 + Sn tapes, prepared from optimized precursors, was significantly improved by employing a simple hot pressing as an alternative route for final sintering. The resulting samples exhibited optimal critical temperature (Tc), sharp resistive transition, small resistivity and high Vickers hardness (Hv) value. Consequently, the transport Jc reached excellent values of 5.1 × 104 A/cm2 in 10 T and 4.3 × 104 A/cm2 in 14 T at 4.2 K, respectively. Our tapes also exhibited high upper critical field Hc2 and almost field-independent Jc. These results clearly demonstrate that PIT pnictide wire conductors are very promising for high-field magnet applications. PMID:24663054

  19. Conformational Isomerism of trans-[Pt(NH2C6H11)2I2] and the Classical Wernerian Chemistry of [Pt(NH2C6H11)4]X2 (X = Cl, Br, I)1

    PubMed Central

    Johnstone, Timothy C.; Lippard, Stephen J.

    2012-01-01

    X-ray crystallographic analysis of the compound trans-[Pt(NH2C6H11)2I2] revealed the presence of two distinct conformers within one crystal lattice. This compound was studied by variable temperature NMR spectroscopy to investigate the dynamic interconversion between these isomers. The results of this investigation were interpreted using physical (CPK) and computational (molecular mechanics and density functional theory) models. The conversion of the salts [Pt(NH2C6H11)4]X2 into trans-[Pt(NH2C6H11)2X2] (X = Cl, Br, I) was also studied and is discussed here with an emphasis on parallels to the work of Alfred Werner. PMID:23554544

  20. 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-......

  1. 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-......

  2. 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-......

  3. N,N-Diethyl-anilinium 5-(5-chloro-2,4-dinitro-phen-yl)-2,6-dioxo-1,2,3,6-tetra-hydro-pyrimidin-4-olate.

    PubMed

    Babykala, R; Kalaivani, D

    2013-03-01

    In the anion of the title salt, C10H16N(+)·C10H4ClN4O7(-) [trivial name = N,N-diethyl-anilinium 5-(3-chloro-4,6,-dinitro-phen-yl)barbiturate], the dihedral angle between the benzene and pyrimidine rings is 45.49 (6)°. The mean plane of the nitro group, which is ortho-substituted with respect to the pyrimidine ring, is twisted by 41.57 (13)° from the benzene ring, while the mean plane of the nitro group, which is para-substituted, is twisted by 14.41 (12)° from this ring. In the crystal, N-H⋯O hydrogen bonds link cations and anions into chains along [1-10]. Within the chains, inversion-related anionic barbiturate anions form R2(2)(8) ring motifs. PMID:23476581

  4. Fluorescent Detection of 2,4-DNT and 2,4,6-TNT in Aqueous Media by Using Simple Water-Soluble Pyrene Derivatives.

    PubMed

    Kovalev, Igor S; Taniya, Olga S; Slovesnova, Nataliya V; Kim, Grigory A; Santra, Sougata; Zyryanov, Grigory V; Kopchuk, Dmitry S; Majee, Adinath; Charushin, Valery N; Chupakhin, Oleg N

    2016-03-01

    Pyrene-containing water-soluble probes for the fluorescent detection of nitroaromatic compounds (NACs), such as explosive components (2,4-DNT and 2,4,6-TNT) and herbicides (2,4-dinitrocresol, 2,4-DNOC), in aqueous media are reported. In the probes, the introduction of surface-active hydrophilic "heads" at the periphery of lipophilic (i.e., hydrophobic) pyrene "tails" resulted in the formation of highly fluorescent micelle-like aggregates/pre-associates in aqueous solutions at concentrations of ≤10(-5)  m. The enhanced fluorescence quenching of the herein reported architectures is achieved in the presence of ultra-trace amounts of TNT or 2,4-DNT with values of Stern-Volmer quenching constant close to 1×10(5)  m(-1) and a detection limit as low as 182 ppb. The most hydrophilic probes demonstrated higher response to 2,4-DNT over TNT. Filter paper test strips impregnated with 1×10(-5)  m solutions of the probes were able to detect TNT, 2,4-DNT, and other NACs at levels as low as 50 ppb in water. PMID:26757403

  5. Development of a cellular biosensor for the detection of 2,4,6-trichloroanisole (TCA).

    PubMed

    Varelas, Vassileios; Sanvicens, Nuria; M-Pilar-Marco; Kintzios, Spiridon

    2011-05-15

    2,4,6-trichloroanisole (TCA) is a microbial metabolite formed from chlorophenols through the activity of several natural fungal strains present on the cork oak bark. TCA is the primary compound responsible for the mousty/mould off-odour known as "cork taint" present in cork stoppers, wine, water and alcoholic beverages. Chromatographic and electrochemical methods are currently used for the determination of TCA, however its detection at low concentrations remains a technical challenge. The aim of this study was the development of a rapid novel biosensor system based on the Bioelectric Recognition Assay (BERA). The sensor measured the electric response of cultured membrane-engineered fibroblast cells suspended in an alginate gel matrix due to the change of their membrane potential in the presence of the analyte. Membrane-engineered cells were prepared by osmotic insertion of 0.5 μg/l of specific TCA antibodies into the membrane of the cells. The BERA-based sensor was able to detect TCA in a few minutes (3-5 min) at extremely low concentrations (10(-1)ppt), thus demonstrating higher sensitivity than the human sensory threshold. In addition, the assay was quite selective against other haloanisoles and halophenols structurally related to or co-occurring with TCA. Finally the sensor was tested against real white wine samples from cork soaks. At this real test, the BERA sensor was able to detect TCA from cork soaks rapidly (3-5 min) at very low concentrations (1.02-12 ng/l), covering the whole range for the detection threshold for wines (1.4-10 ng/l). Therefore, this novel biosensor offers new perspectives for ultra-rapid, ultra-sensitive and low-cost monitoring of TCA presence in cork and wine and possibly also other food commodities. PMID:21482306

  6. Raman microspectroscopy crystallization studies of 2,4,6-TNT in different solvents

    NASA Astrophysics Data System (ADS)

    Manrique-Bastidas, Cesar A.; Primera-Pedrozo, Oliva M.; Pacheco-Londono, Leonardo C.; Hernandez-Rivera, Samuel P.

    2004-12-01

    2,4,6-Trinitrotoluene is a high explosive that has been used for military purposes since 1902. Ammunition manufacturing facilities where TNT is made as well as sites across the world used to test military explosives in diverse ways, such as landmines and unexploded ordnance that have been buried in soil; grenades, etc are concerned with the health hazard and environmental problem of TNT. Since TNT is a contaminant that remains in the soil and produces various carcinogenic compounds as a result of photodecomposition and biodegradation, large amounts of the nitroaromatic compounds represent both a threat and a problem. Vibrational spectroscopy is a powerful tool that can be used to characterize TNT in its diverse condensed forms: droplets and crystals of polymorphs. Crystallization of TNT from different solvents: water, methanol, chloroform, acetone, and acetonitrile, was carried out and the vibrational spectra were obtained during crystallization. Crystals produced from evaporation of the mentioned solvent showed a similar crystallization pattern, and their spectroscopic information obtained was found to depend on the physical form of TNT. The nitroaromatic compound exhibits a series of unique characteristic bands that allow its detection and spectroscopic characterization. The spectroscopic signatures of neat TNT samples were determined with Raman Microspectroscopy and used as comparison standards. Strong bands about 1365 and 2956 cm-1 dominate the Raman spectrum of neat TNT. The intensity and even the presence of these bands are found to be remarkably dependent on TNT form and source.

  7. 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.

  8. Models of 2,4,6-trinitrotoluene (TNT) initial conversion by yeasts.

    PubMed

    Zaripov, S A; Naumov, A V; Abdrakhmanova, J F; Garusov, A V; Naumova, R P

    2002-12-17

    The original models of the initial steps of 2,4,6-trinitrotoluene (TNT) conversion by yeasts are presented. Saccharomyces sp. ZS-A1 reduced nitro groups of TNT producing isomeric monohydroxylaminodinitrotoluenes (HADNT) as the key initial metabolites (molar ratio HADNT/TNT was up to 0.81), whereas aminodinitrotoluenes (ADNT) and the hydride-Meisenheimer complex of TNT (H-TNT) were the minor products. Conversely, Candida sp. AN-L13 transformed TNT almost quantitatively into H-TNT, thus realizing the alternative attack, consisting of the TNT aromatic ring reduction. The third type of conversion, revealed in Candida sp. AN-L14, is the combination of both above mechanisms and produces an equimolar mix of HADNT and H-TNT. In the toxicity tests with Paramecium caudatum, the supernatant of Saccharomyces sp. ZS-A1, which converts TNT into HADNT, was most toxic while the supernatant of Candida sp. AN-L13 (TNT --> H-TNT) was least toxic. The microorganisms converting TNT quantitatively to the reactive metabolites can be useful for their immobilization through the detoxifying interaction with the soil components such as humic compounds. PMID:12480106

  9. (4R,6S)-2-Dihydromenisdaurilide is a Butenolide that Efficiently Inhibits Hepatitis C Virus Entry.

    PubMed

    Chung, Chueh-Yao; Liu, Ching-Hsuan; Wang, Guey-Horng; Jassey, Alagie; Li, Chia-Lin; Chen, Lei; Yen, Ming-Hong; Lin, Chun-Ching; Lin, Liang-Tzung

    2016-01-01

    Without a vaccine, hepatitis C virus (HCV) remains a significant threat, putting 170-300 million carriers worldwide at risk of cirrhosis and hepatocellular carcinoma. Although the direct-acting antivirals targeting HCV replication have revolutionized the treatment of hepatitis C, several obstacles persist, including resistance development, potential side-effects, and the prohibitive cost that limits their availability. Furthermore, treatment of HCV re-infection in liver transplantation remains a significant challenge. Developing novel antivirals that target viral entry could help expand the scope of HCV therapeutics and treatment strategies. Herein, we report (4R,6S)-2-dihydromenisdaurilide (DHMD), a natural butenolide, as an efficient inhibitor of HCV entry. Specifically, DHMD potently inhibited HCV infection at non-cytotoxic concentration. Examination on the viral life cycle demonstrated that DHMD selectively targeted the early steps of infection while leaving viral replication/translation and assembly/release unaffected. Furthermore, DHMD did not induce an antiviral interferon response. Mechanistic dissection of HCV entry revealed that DHMD could inactivate cell-free virus, abrogate viral attachment, and inhibit viral entry/fusion, with the most pronounced effect observed against the viral adsorption phase as validated using ELISA and confocal microscopy. Due to its potency, DHMD may be of value for further development as an entry inhibitor against HCV, particularly for application in transplant setting. PMID:27426693

  10. (4R,6S)-2-Dihydromenisdaurilide is a Butenolide that Efficiently Inhibits Hepatitis C Virus Entry

    PubMed Central

    Chung, Chueh-Yao; Liu, Ching-Hsuan; Wang, Guey-Horng; Jassey, Alagie; Li, Chia-Lin; Chen, Lei; Yen, Ming-Hong; Lin, Chun-Ching; Lin, Liang-Tzung

    2016-01-01

    Without a vaccine, hepatitis C virus (HCV) remains a significant threat, putting 170–300 million carriers worldwide at risk of cirrhosis and hepatocellular carcinoma. Although the direct-acting antivirals targeting HCV replication have revolutionized the treatment of hepatitis C, several obstacles persist, including resistance development, potential side-effects, and the prohibitive cost that limits their availability. Furthermore, treatment of HCV re-infection in liver transplantation remains a significant challenge. Developing novel antivirals that target viral entry could help expand the scope of HCV therapeutics and treatment strategies. Herein, we report (4R,6S)-2-dihydromenisdaurilide (DHMD), a natural butenolide, as an efficient inhibitor of HCV entry. Specifically, DHMD potently inhibited HCV infection at non-cytotoxic concentration. Examination on the viral life cycle demonstrated that DHMD selectively targeted the early steps of infection while leaving viral replication/translation and assembly/release unaffected. Furthermore, DHMD did not induce an antiviral interferon response. Mechanistic dissection of HCV entry revealed that DHMD could inactivate cell-free virus, abrogate viral attachment, and inhibit viral entry/fusion, with the most pronounced effect observed against the viral adsorption phase as validated using ELISA and confocal microscopy. Due to its potency, DHMD may be of value for further development as an entry inhibitor against HCV, particularly for application in transplant setting. PMID:27426693

  11. Photodissociation of 2, 4, 6-trinitrotoluene with a Nd:YAG laser at 532nm

    NASA Astrophysics Data System (ADS)

    Zhang, Wei; Shen, Ruiqi; Ye, Yinghua; Wu, Lizhi; Hu, Yan; Zhu, Peng

    2015-05-01

    2, 4, 6-Trinitrotoluene (TNT) belongs to the group of aromatic nitro compounds which have extended use in industrial applications, in particular as explosives or additives to explosives. Understanding the initial step of laser induced decomposition of common explosives is important to the reliability and safety of laser initiators and firing systems. Lasers coupled with mass spectrometer find wide application in photochemical studies for identification of different ions formed due to photoexcitation/ionization of molecules by laser. In this paper, a pulsed Nd: YAG (15ns, 532nm) laser was used for ionizating the condensed TNT sample, and the ions produced in the ionization process were detected by a time of flight mass spectrometer (TOFMS). The influence of laser fluence and the delay time to the decomposition was also studied. According to the assignment of both positive and negative ions, possible laser induced dissociation pathways were proposed. The results may tell much about the initiation process and the chemical reaction that may occur in TNT when exposed to laser pulse.

  12. Tauroursodeoxycholate improves 2,4,6-trinitrobenzenesulfonic acid-induced experimental acute ulcerative colitis in mice.

    PubMed

    Yang, Yang; He, Jiao; Suo, Yuan; Zheng, Zongwei; Wang, Jingjing; Lv, Le; Huo, Chuanchuan; Wang, Ziye; Li, Jing; Sun, Wenji; Zhang, Yongmin

    2016-07-01

    Ulcerative colitis is a chronic nonspecific inflammatory disease of unknown cause. The aim of this study was to evaluate the anti-inflammatory effect of tauroursodeoxycholate in 2, 4, 6-trinitrobenzenesulfonic acid-induced experimental colitis in mice. After the induction of colitis for 24h, the mice were administrated orally with tauroursodeoxycholate (20, 40 and 60mg/kg) and sulfasalazine (500mg/kg) by gavage for 7 consecutive days. The inhibition effects were evaluated by the body of weight change, survival rate, macroscopical and histological evaluations. Besides, myeloperoxidase (MPO) activity, interleukin (IL)-1β, interferon (IFN)-γ and tumour necrosis factor-α (TNF-α) in colon tissue were also determined by enzyme-linked immunosorbent assay. Treatment with different doses of tauroursodeoxycholate (20, 40 and 60mg/kg) significantly improved the body weight change, decreased the macroscopic and histopathological scores. Compared with the model group, the accumulation of MPO activity, the colonic tissue levels of IL-1β, IFN-γ and TNF-α were significantly reduced in the tauroursodeoxycholate treated groups. Moreover, tauroursodeoxycholate assuaged the symptoms of colitis. These results suggested that tauroursodeoxycholate has an anti-inflammatory effect in TNBS-induced ulcerative colitis in mice. PMID:27179450

  13. Evidence of heterogeneous substructure development during primary creep of Ti-6Al-2Sn-4Zr-2Mo

    SciTech Connect

    Hayes, R.W.; Rhodes, C.; London, B.

    1995-03-15

    Preliminary creep tests conducted on the titanium alloy Ti-6Al-2Sn-4Zr-2Mo show that both primary creep strain and the minimum strain rate decreases with decreasing volumes of primary alpha phase in the microstructure. This is in agreement with well established trends. The authors have suggested a relationship between the initial dislocation source density and the primary creep behavior and have pointed toward some microstructural variables which may give rise to a high initial dislocation source density. Measurements of anelastic backflow and the characterization of the kinetics of the backflow process indicates that the Ti-6Al-2Sn-4Zr-2Mo exhibits very similar behavior to that of pure FCC aluminum, copper and lead. It is suggested that the anelastic backflow provides direct evidence of a heterogeneous substructure and a nonuniform distribution of stresses within the material which drives the backflow process. The backflow process is discussed along the lines of what has been discussed regarding time dependent anelastic backflow in high purity FCC Metals. Finally, the apparent creep activation energy estimated from creep tests at two temperatures at constant initial applied stress indicates that creep under the present experimental conditions is diffusion controlled. At present no specific mechanism can be defined. More definitive and extensive work is planned in order to better address the issues regarding primary creep in titanium alloys.

  14. Electronic and spin structure of the topological insulator Bi2Te2.4Se0.6

    NASA Astrophysics Data System (ADS)

    Shikin, A. M.; Klimovskikh, I. I.; Eremeev, S. V.; Rybkina, A. A.; Rusinova, M. V.; Rybkin, A. G.; Zhizhin, E. V.; Sánchez-Barriga, J.; Varykhalov, A.; Rusinov, I. P.; Chulkov, E. V.; Kokh, K. A.; Golyashov, V. A.; Kamyshlov, V.; Tereshchenko, O. E.

    2014-03-01

    High-resolution spin- and angle-resolved photoemission spectroscopy measurements were performed on the three-dimensional topological insulator Bi2Te2.4Se0.6, which is characterized by enhanced thermoelectric properties. The Fermi level position is found to be located in the bulk energy gap independent of temperature and it is stable over a long time. Spin textures in the Dirac-cone state at energies above and below the Dirac point as well as in the Rashba-type valence band surface state are observed in agreement with theoretical prediction. The calculations of the surface electronic structure demonstrate that the fractional stoichiometry induced disorder within the Te/Se sublattice does not influence the Dirac-cone state dispersion. In spite of relatively high resistivity, temperature dependence of conductivity shows a weak metallic behavior that could explain the effective thermoelectric properties of the Bi2Te2.4Se0.6 compound with the in-plane Seebeck coefficient reaching -330 μV/K at room temperature.

  15. Co3(HCOO)6 microporous metal-organic framework membrane for separation of CO2/CH4 mixtures.

    PubMed

    Zou, Xiaoqin; Zhang, Feng; Thomas, Sebastien; Zhu, Guangshan; Valtchev, Valentin; Mintova, Svetlana

    2011-10-17

    Continuous metal-organic framework-type Co(3)(HCOO)(6) intergrown films with a one-dimensional zigzag channel system and pore aperture of 5.5 Å are prepared by secondary growth on preseeded macroporous glass-frit disks and silicon wafers. The adsorption behavior of CO(2) or CH(4) single gases on the Co(3)(HCOO)(6) membrane is investigated by in situ IR spectroscopy. It is shown that the isosteric heats of adsorption for CO(2) (17.7 kJ mol(-1)) and CH(4) (14.4 kJ mol(-1)) do not vary with increasing amount of adsorbed gases. The higher value of isosteric heat for CO(2) is an indication of the stronger interaction between the CO(2) and the Co(3)(HCOO)(6) membrane. The Co(3)(HCOO)(6) membrane is studied by binary gas permeation of CO(2) and CH(4) at different temperatures (0, 25, and 60 °C). The membrane has CO(2)/CH(4) selectivity with a separation factor higher than 10, which is due to the unique structure and molecular sieving effect. Upon increasing the temperature from 0 to 60 °C, the preferred permeance of CO(2) over CH(4) is increased from 1.70×10(-6) to 2.09×10(-6) mol m(-2) s(-1) Pa(-1), while the separation factor for CO(2)/CH(4) shows a corresponding decrease from 15.95 to 10.37. The effective pore size of the Co(3)(HCOO)(6) material combined with the pore shape do not allow the two molecules to pass simultaneously, and once the CO(2) molecules are diffused in the micropores, the CH(4) is blocked. The supported Co(3)(HCOO)(6) membrane retains high mechanical stability after a number of thermal cycles. PMID:21922579

  16. The Dipeptidyl-Peptidase-Like Protein DPP6 Determines the Unitary Conductance of Neuronal Kv4.2 Channels

    PubMed Central

    De Santiago-Castillo, José A.; Rocha, Carmen A.; Nadal, Marcela S.; Rudy, Bernardo; Covarrubias, Manuel

    2009-01-01

    The neuronal subthreshold-operating A-type K+ current regulates electrical excitability, spike timing, and synaptic integration and plasticity. The Kv4 channels underlying this current have been implicated in epilepsy, regulation of dopamine release, and pain plasticity. However, the unitary conductance (γ) of neuronal somatodendritic A-type K+ channels composed of Kv4 pore-forming subunits is larger (∼7.5 pS) than that of Kv4 channels expressed singly in heterologous cells (∼4 pS). Here, we examined the putative novel contribution of the dipeptidyl-peptidase-like protein-6 DPP6-S to the γ of native [cerebellar granule neuron (CGN)] and reconstituted Kv4.2 channels. Coexpression of Kv4.2 proteins with DPP6-S was sufficient to match the γ of native CGN channels; and CGN Kv4 channels from dpp6 knock-out mice yielded a γ indistinguishable from that of Kv4.2 channels expressed singly. Moreover, suggesting electrostatic interactions, charge neutralization mutations of two N-terminal acidic residues in DPP6-S eliminated the increase in γ. Therefore, DPP6-S, as a membrane protein extrinsic to the pore domain, is necessary and sufficient to explain a fundamental difference between native and recombinant Kv4 channels. These observations may help to understand the molecular basis of neurological disorders correlated with recently identified human mutations in the dpp6 gene. PMID:19279261

  17. Chemopreventive potential of 3-[2,6-bis(4-fluorophenyl)-3-methylpiperidin-4-ylideneamino]-2-thioxoimidazolidin-4-one on 7,12-dimethylbenz[a]anthracene (DMBA) induced hamster buccal pouch carcinogenesis.

    PubMed

    Thanusu, J; Kanagarajan, V; Nagini, S; Gopalakrishnan, M

    2010-12-01

    In the present work, a new bis heterocyclic compound comprising both the piperidone and thiohydantoin nuclei namely 3-[2,6-bis(4-fluorophenyl)-3-methylpiperidin-4-ylideneamino]-2-thioxoimidazolidin-4-one was synthesised and characterised with the help of mp, elemental analysis, FT-IR, MS and one-dimensional NMR ((1)H and (13)C) spectra. The inhibitory effect of 3-[2,6-bis(4-fluorophenyl)-3-methylpiperidin-4-ylideneamino]-2-thioxoimidazolidin-4-one on 7,12-dimethylbenz[a]anthracene (DMBA) induced buccal pouch carcinogenesis was investigated in Syrian male hamsters. All the hamsters that were painted with DMBA on their buccal pouches for 14 weeks developed squamous cell carcinoma. Administration of 3-[2,6-bis(4-fluorophenyl)-3-methylpiperidin-4-ylideneamino]-2-thioxoimidazolidin-4-one effectively suppressed the oral carcinogenesis initiated with the DMBA as revealed by a reduced incidence of neoplasms. Lipid peroxidation, glutathione (GSH) content and the activities of glutathione peroxidase (GPx), glutathione S-transferase (GST) were used to biomonitor the chemopreventive potential of 3-[2,6-bis(4-fluorophenyl)-3-methylpiperidin-4-ylideneamino]-2-thioxoimidazolidin-4-one. Lipid peroxidation was found to be significantly decreased, whereas GSH, GPx, GST and GGT were elevated in the oral mucosa of tumour bearing animals. Our data suggest that 3-[2,6-bis(4-fluorophenyl)-3-methylpiperidin-4-ylideneamino]-2-thioxoimidazolidin-4-one may exert its chemopreventive effects in the oral mucosa by modulation of lipid peroxidation, antioxidants and detoxification systems. PMID:20370536

  18. Synthesis of 6-acrylamido-4-(2-[18F]fluoroanilino)quinazoline: Aprospective irreversible EGFR binding probe

    SciTech Connect

    Vasdev, Neil; Dorff, Peter N.; Gibbs, Andrew R.; Nandanan,Erathodiyil; Reid, Leanne M.; O'Neil, James P.; VanBrocklin, Henry F.

    2004-03-30

    Acrylamido-quinazolines substituted at the 6-position bindirreversibly to the intracellular ATP binding domain of the epidermalgrowth factor receptor (EGFR). A general route was developed forpreparing 6-substituted-4-anilinoquinazolines from [18F]fluoroanilinesfor evaluation as EGFR targeting agents with PET. By a cyclizationreaction, 2-[18F]fluoroaniline was reacted withN'-(2-cyano-4-nitrophenyl)-N,N-dimethylimidoformamide to produce6-nitro-4-(2-[18F]fluoroanilino)quinazoline in 27.5 percentdecay-corrected radiochemical yield. Acid mediated tin chloride reductionof the nitro group was achieved in 5 min (80 percent conversion) andsubsequent acylation with acrylic acid gave6-acrylamido-4-(2-[18F]fluoroanilino)quinazoline in 8.5 percentdecay-corrected radiochemical yield, from starting fluoride, in less than2 hours.

  19. Synthesis and properties of the derivatives of 2-alkylthio-4-oxo-3,4- (and -1,4)-dihydropyrido-[2,3-d]pyrimidine-5- and -6-carboxylic acids.

    PubMed

    Sladowska, H; Bartoszko-Malik, A; Zawisza, T

    1990-01-01

    Condensation of diethyl 2-amino-6-methylpyridine-3,4-dicarboxylate (I) with the corresponding isothiocyanates afforded derivatives of ethyl 4-oxo-2-thioxo-1,2,3,4-tetrahydropyrido [2,3-d]pyrimidine-5-carboxylate (V-VII). Alkylation of (V), (VI) and (XI) gave the corresponding derivatives of ethyl 2-alkylthio-4-oxo-3,4-(and 1,4)-dihydropyrido[2,3-d]pyrimidine-5- and -6- carboxylate [(XII-XVI), (XX-XXII)]. Some of the obtained compounds were active pharmacologically. PMID:2337442

  20. Structures of Exocyclic R,R- and S,S-N6,N6-(2,3-Dihydroxybutan-1,4-diyl)-2′-Deoxyadenosine Adducts Induced by 1,2,3,4-Diepoxybutane

    PubMed Central

    2015-01-01

    1,3-Butadiene (BD) is an industrial and environmental chemical present in urban air and cigarette smoke, and is classified as a human carcinogen. It is oxidized by cytochrome P450 to form 1,2,3,4-diepoxybutane (DEB); DEB bis-alkylates the N6 position of adenine in DNA. Two enantiomers of bis-N6-dA adducts of DEB have been identified: R,R-N6,N6-(2,3-dihydroxybutan-1,4-diyl)-2′-deoxyadenosine (R,R-DHB-dA), and S,S-N6,N6-(2,3-dihydroxybutan-1,4-diyl)-2′-deoxyadenosine (S,S-DHB-dA) [SeneviratneU., AntsypovichS., DorrD. Q., DissanayakeT., KotapatiS., and TretyakovaN. (2010) Chem. Res. Toxicol.23, 1556−156720873715]. Herein, the R,R-DHB-dA and S,S-DHB-dA adducts have been incorporated into the 5′-d(C1G2G3A4C5X6A7G8A9A10G11)-3′:5′-d(C12T13T14C15T16T17G18T19C20C21G22)-3′ duplex [X6 = R,R-DHB-dA (R6) or S,S-DHB-dA (S6)]. The structures of the duplexes were determined by molecular dynamics calculations, which were restrained by experimental distances obtained from NMR data. Both the R,R- and S,S-DHB-dA adducts are positioned in the major groove of DNA. In both instances, the bulky 3,4-dihydroxypyrrolidine rings are accommodated by an out-of-plane rotation about the C6-N6 bond of the bis-alkylated adenine. In both instances, the directionality of the dihydroxypyrrolidine ring is evidenced by the pattern of NOEs between the 3,4-dihydroxypyrrolidine protons and DNA. Also in both instances, the anti conformation of the glycosyl bond is maintained, which combined with the out-of-plane rotation about the C6-N6 bond, allows the complementary thymine, T17, to remain stacked within the duplex, and form one hydrogen bond with the modified base, between the imine nitrogen of the modified base and the T17 N3H imino proton. The loss of the second Watson–Crick hydrogen bonding interaction at the lesion sites correlates with the lower thermal stabilities of the R,R- and S,S-DHB-dA duplexes, as compared to the corresponding unmodified duplex. The reduced base stacking at the

  1. Aerobic degradation of 2,4,6-trinitrotoluene by Enterobacter cloacae PB2 and by pentaerythritol tetranitrate reductase

    SciTech Connect

    French, C.E.; Bruce, N.C.; Nicklin, S.

    1998-08-01

    Enterobacter cloacae PB2 was originally isolated on the basis of its ability to utilize nitrate esters, such as pentaerythritol tetranitrate (PETN) and glycerol trinitrate, as the sole nitrogen source for growth. The enzyme responsible is an NADPH-dependent reductase designated PETN reductase. E. cloacae PB2 was found to be capable of slow aerobic growth with 2,4,6-trinitrotoluene (TNT) as the sole nitrogen source. Dinitrotoluenes were not produced and could not be used as nitrogen sources. Purified PETN reductase was found to reduce TNT to its hydride-Meisenheimer complex, which was further reduced to the dihydride-Meisenheimer complex. Purified PETN reductase and recombinant Escherichia coli expressing PETN reductase were able to liberate nitrogen as nitrite from TNT. The ability to remove nitrogen from TNT suggests that PB2 or recombinant organisms expressing PETN reductase may be useful for bioremediation of TNT-contaminated soil and water.

  2. [2, 4, 6-Trichlorophenol Mineralization Promoted by Anaerobic Reductive Dechlorination of Acclimated Sludge and Extracellular Respiration Dechlorination Pathway].

    PubMed

    Song, Jia-xiu; Li, Ling; Sheng, Fan-fan; Guo, Cui-xiang; Zhang, Yong-ming; Li, Zu-yuan; Wang, Tian-li

    2015-10-01

    In anaerobic conditions, the acclimation of activated sludge was studied with sodium lactate as the electron donor and 2,4,6-trichlorophenol as the electron acceptor. Metabolic characteristics of dechlorination were the focus of this study. The result showed highly efficient dechlorination on 2, 4, 6-trichlorophenol that the conversion rate reached to 100% in 9 - 24 h when initial concentrations of sodium lactate and 2,4, 6-trichlorophenol were 20 mmol x L(-1) and 40 - 80 μmol x L(-1), respectively. The intermediate product 2,4-dichlorophenol was found in low concentration (< 4.22 μmol x L(-1)). And 4-chlorophenol and phenol were the main products. Ortho chlorophenol (2, 4, 6-trichlorophenol, 2, 4-dichlorophenol) can be converted rapidly by acclimated sludge, while the further conversion of 4-chlorophenol and phenol was limited. The residues of anaerobic metabolism were degraded by aerobic sludge, among which 4-chlorophenol (initial concentration of 33 mol x L(-1)) removal rate was up to 100% under aerobic conditions. The acclimated bacteria can rapidly transfer Fe(III) and humus (AQDS) into reductive Fe(II) and AQH2DS which indicated that the dissimilatory iron reducing bacteria was enriched in the acclimated sludge. The electron mediator [Fe(III) and AQDS] significantly accelerated the dechlorination rate. The acclimated sludge could perform extracellular respiration dechlorination with electron mediators. PMID:26841610

  3. Reversible addition of water to the high-hydride-content cluster [Rh6(PiPr3)6H12][BArF4]2. Synthesis and Structure of [Rh6PiPr3)6H11(OH)][BArF4]2.

    PubMed

    Douglas, Thomas M; Brayshaw, Simon K; Raithby, Paul R; Weller, Andrew S

    2008-02-01

    The hydroxyhydrido salt [Rh(6)(P(i)Pr(3))(6)H(11)(OH)][BArF(4)](2) results from the addition of water to [Rh(6)(P(i)Pr(3))(6)H(12)][BArF(4)](2). This reaction is reversible, and the addition of dihydrogen to [Rh(6)(P(i)Pr(3))(6)H(11)(OH)][BArF(4)](2) results in the elimination of water and the regeneration of the hydride cluster. PMID:18181618

  4. Growth process of Cu{sub 2}Al{sub 6}B{sub 4}O{sub 17} whiskers

    SciTech Connect

    Zhu Chengcai; Nai Xueying; Zhu Donghai; Guo Fengqin; Zhang Yongxing; Li Wu

    2013-01-15

    The reactions occurred and growth process in the preparation of copper aluminum borate (Cu{sub 2}Al{sub 6}B{sub 4}O{sub 17}) whiskers based on flux method (Al{sub 2}(SO{sub 4}){sub 3}/CuSO{sub 4}/H{sub 3}BO{sub 3} as raw materials, K{sub 2}SO{sub 4} as flux) were investigated. The thermogravimetric and differential scanning calorimetry analysis (TG-DSC), inductively coupled plasma atomic emission spectrum analysis (ICP-AES) and X-ray diffraction analysis (XRD) results of reactants mixture quenched at various temperatures and phase diagrams of K{sub 2}SO{sub 4}-Al{sub 2}(SO{sub 4}){sub 3} system and B{sub 2}O{sub 3}-Al{sub 2}O{sub 3} system showed that the reaction process proceeds through three steps: the formation and decomposition of two different kinds of potassium aluminum sulfate (K{sub 3}Al(SO{sub 4}){sub 3} and KAl(SO{sub 4}){sub 2}); the formation of aluminum borate (Al{sub 4}B{sub 2}O{sub 9}) and decomposition of copper sulfate (CuSO{sub 4}) and boric acid (H{sub 3}BO{sub 3}); growth and formation of copper aluminum borate (Cu{sub 2}Al{sub 6}B{sub 4}O{sub 17}) whiskers. The scanning electron microscopy (SEM) analysis results indicated that morphology in growth of Cu{sub 2}Al{sub 6}B{sub 4}O{sub 17} whiskers develops through three stages: nanoparticles, fan-shaped whiskers and agminate-needlelike whiskers. - Graphical abstract: The morphology in growth of Cu{sub 2}Al{sub 6}B{sub 4}O{sub 17} whiskers develops through three stages: nanoparticles, fan-shaped whiskers and agminate-needlelike whiskers. Highlights: Black-Right-Pointing-Pointer Reaction process in the preparation of Cu{sub 2}Al{sub 6}B{sub 4}O{sub 17} whiskers was researched systematically. Black-Right-Pointing-Pointer Crystal growth mechanism of Cu{sub 2}Al{sub 6}B{sub 4}O{sub 17} whiskers was proposed by theory and experiments. Black-Right-Pointing-Pointer Properties of Cu{sub 2}Al{sub 6}B{sub 4}O{sub 17} were analyzed by instruments, such as TG-DSC, ICP-AES, XRD and SEM.

  5. Sensitive electrochemical immunoassay for 2,4,6-trinitrotoluene based on functionalized silica nanoparticle labels

    SciTech Connect

    Wang, Jun; Liu, Guodong; Wu, Hong; Lin, Yuehe

    2008-03-03

    We present a poly(guanine)-functionalized silica nanoparticle (NP) label-based electrochemical immunoassay for sensitively detecting 2,4,6-trinitrotoluene (TNT). This immunoassay takes advantage of magnetic bead–based platform for competitive displacement immunoreactions and separation, and use electroactive nanoparticles as labels for signal amplification. For this assay, anti-TNT-coated magnetic beads interacted with TNT analog-conjugated poly(guanine)-silica NPs and formed analog-anti-TNT immunocomplexes on magnetic beads. The immunocomplexes coated magnetic beads were exposed to TNT samples, which resulted in displacing the analog conjugated poly(guanine) silica NPs into solution by TNT. In contrast, there are no guanine residues releasing into the solution in the absence of TNT. The reaction solution was then separated from the magnetic beads and transferred to the electrode surface for electrochemical measurements of guanine oxidation with Ru(bpy)32+ as mediator. The sensitivity of this TNT assay was greatly enhanced through dual signal amplifications: 1) a large amount of guanine residues on silica nanoparticles is introduced into the test solution by displacement immunoreactions and 2) a Ru(bpy)32+-induced guanine catalytic oxidation further enhances the electrochemical signal. Some experimental parameters for the nanoparticle label-based electrochemical immunoassay were studied and the performance of this assay was evaluated. The method is found to be very sensitive and the detection limit of this assay is ~ 0.1 ng mL-1 TNT. The electrochemical immunoassay based on the poly[guanine]-functionalized silica NP label offers a new approach for sensitive detection of explosives.

  6. The crystal structures of m,o-Ce3Pt4Sn6 and Ce1-xPt6Al13+2x

    NASA Astrophysics Data System (ADS)

    Paschinger, Werner; Yubuta, Kunio; Saiga, Yuta; Takabatake, Toshiro; Giester, Gerald; Rogl, Peter

    2016-05-01

    The crystal structures of two novel ternary compounds, Ce3Pt4Sn6 and Ce1-xPt6Al13+2x (x = 0.207), have been derived by direct methods from X-ray single crystal data. Whereas Ce1-xPt6Al13+2x is of a new structure type (a = 1.42224(2) nm, c = 0.87367(1) nm, space group P 6 bar 2 m), Ce3Pt4Sn6 was found to crystallize in two different crystal modifications, (i) a monoclinic variant (a = 0.93682(2) nm, b = 0.46145(1) nm, c = 1.40434(3) nm, β = 99.635(1)°, space group P21/m), which is isotypic with the Y3Pt4Ge6-type and (ii) an orthorhombic modification (a = 2.76394(4) nm, b = 0.460588(7) nm, c = 0.93530(1) nm, space group Pnma), which crystallizes with the ordered Pr3Pt4Ge6-type. For the monoclinic arrangement m-Ce3Pt4Sn6 an intrinsically defect growth pattern was found - it grows in two related motifs (opposite directions of pentagonal units) in the ratio of 90% : 10% ensuring a stoichiometric composition. TEM observation directly revealed intrinsic building defects detected by single crystal X-ray diffraction for m-Ce3Pt4Sn6. Diffuse streaks in electron diffraction and inhomogeneous contrasts in a high resolution TEM image indicate the existence of a random stacking sequence between two related motifs.

  7. Photochemistry of 1 and 2-(2-methylphenyl)-1,6-heptadiene. [4a-methyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene

    SciTech Connect

    Barrows, R.D.; Hornback, J.M.

    1982-01-01

    In an attempt to synthesize partially saturated phenanthrene derivatives by an intramolecular Diels-Alder reaction between a photochemically produced o-xylylene (diene) and a tethered dienophile, it was found that 1 and 2 underwent a photochemically allowed (2 + 2) cycloaddition. Irradiation of 1 gave 6-(2-methylphenyl)bicyclo(3.2.0)heptane in 86% yield. Upon irradiation of 2, a benzvalene rearrangement of 2 first took place, producing the meta isomer 2-(3-methylphenyl)-1,6-heptadiene, followed by a (2 + 2) photocycloaddition giving 1-(3-methylphenyl)bicyclo(3.2.0)heptane in 15% yield. Direct irradiation of 2-(3-methylphenyl)-1,6-heptadiene gave the same bicyclo derivative as 2 in 34% yield. Examination of the fluorescence spectra of 1 and 2 in comparison with 1-(2-methylphenyl)propene and 2-(2-methylphenyl)-1-butene, respectively, has shown that 1 may be biased toward (2 + 2) cycloaddition where 2 is not biased toward (2 + 2) photocycloization. Attempts to produce 4a-methyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene by an intramolecular Diels-Alder reaction of the o-xylylene produced by irradiation of 3 will also be described.

  8. Crystal structure of 5-(5,6-di-hydro-benzo[4,5]imidazo[1,2-c]quinazolin-6-yl)-2-meth-oxy-phenol.

    PubMed

    Adam, Farook; Arafath, Md Azharul; Rosenani, A Haque; Razali, Mohd R

    2015-12-01

    In the mol-ecule of the title compound, C21H17N3O2, the 5,6-di-hydro-benzimidazo[1,2-c]quinazoline moiety is disordered over two orientations about a pseudo-mirror plane, with a refined occupancy ratio of 0.863 (2):0.137 (2). The dihedral angles formed by the benzimidazole ring system and the benzene ring of the quinazoline group are 14.28 (5) and 4.7 (3)° for the major and minor disorder components, respectively. An intra-molecular O-H⋯O hydrogen bond is present. In the crystal, mol-ecules are linked by O-H⋯N hydrogen bonds, forming chains running parallel to [10-1]. PMID:26870556

  9. Fluorine-containing heterocycles: synthesis and some reactions of new 3-amino-2-functionalized-6-(2'-thienyl)-4-trifluoromethylthieno [2,3-b]pyridines.

    PubMed

    Abdel-Monem, M I; Mohamed, O S; Bakhite, E A

    2001-01-01

    3-Cyano-6-(2'-thienyl)-4-trifluoromethylpyridine-2(1H)-thione (2) was prepared and reacted with chloroacetone or phenacyl bromide to yield the 2-acetyl or benzoyl-3-amino-6-(2'-thienyl)-4-trifluoromethylthieno[2,3-b]pyridines (3a, b). In contrast, the reaction of 2 with chloroacetamide or its N-aryl derivatives gave the corresponding 2-carbamoylmethyl thiopyridines 4a-c. Upon treatment of these educts with K2CO3 or C2H5ONa in ethanol, they underwent intramolecular Thorpe-Ziegler cyclization to afford 3-amino-2-carbamoyl-6-(2'-thienyl)-4-trifluoromethyl-thieno[2,3-b]pyridine (5a) and its N-aryl analogs 5b, c. Compounds 5a-c underwent some reactions to yield new pyrido[3',2':4,5]thieno[3,2-d]pyrimidines and pyrido[3',2':4,5]thieno[3,2-d][1,2,3] triazines. PMID:11210666

  10. 3-(2-Fluoro-phen-yl)-6-(phenoxy-meth-yl)-1,2,4-triazolo[3,4-b][1,3,4]thia-diazole.

    PubMed

    Holm, Melanie; Schollmeyer, Dieter; Laufer, Stefan

    2008-01-01

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

  11. Microscale Synthesis of 1-Bromo-3-Chloro-5-Iodobenzene: An Improved Deamination of 4-Bromo-2-Chloro-6-Iodoaniline

    ERIC Educational Resources Information Center

    Pelter, Michael W.; Pelter, Libbie S. W.; Colovic, Dusanka; Strug, Regina

    2004-01-01

    The sequence of microscale mixing of 1-bromo-3-chloro-5-iodobenzene along with reductive deamination of 4-bromo-2-chloro-6-iodoaniline is described. This novel deamination approach is beneficial in final product separation and higher product output.

  12. Potent mutagenicity in the Ames test of 2-cyano-4-nitroaniline and 2,6-dicyano-4-nitroaniline, components of disperse dyes.

    PubMed

    Josephy, P David; Zahid, Muhammad; Dhanoa, Joban; de Souza, Giovanna Brondino Duarte; Groom, Hilary; Lambie, Meghan

    2016-01-01

    Genotoxicity data on commercial azo dyes and their components remain sparse, despite their widespread use. We have tested the mutagenicity of 2-cyano-4-nitroaniline (CNNA) and 2,6-dicyano-4-nitroaniline (CNCNNA), components of azo dyes such as Disperse Blue 165 and Disperse Red 73, in Ames test strains. Both compounds are extraordinarily potent frameshift mutagens, with much greater activity than structurally similar dihalonitroanilines and halodinitroanilines. Analysis of the responses of strains over-expressing or deficient in bioactivation enzymes shows that bacterial nitroreductase and acetyl CoA: arylamine N-acetyltransferase are important mediators of the mutagenicity of CNNA and CNCNNA. PMID:26394367

  13. Synthesis of DNL-6 with a high concentration of Si (4 Al) environments and its application in CO(2) separation.

    PubMed

    Su, Xiong; Tian, Peng; Fan, Dong; Xia, Qinghua; Yang, Yue; Xu, Shutao; Zhang, Lin; Zhang, Ying; Wang, Dehua; Liu, Zhongmin

    2013-05-01

    The synthesis of DNL-6 with a high concentration of Si (4 Al) environments [Si/(Si+Al+P)=0.182 mol, denoted as M-DNL-6] is demonstrated. This represents the highest reported concentration of such environments in silicoaluminophosphate (SAPO) molecular sieves. Adsorption studies show that the high Si (4 Al) content in M-DNL-6, with an increased number of Brønsted acid sites in the framework, greatly promotes the adsorption of CO(2). M-DNL-6 exhibits a large CO(2) uptake capacity of up to 6.18 mmol g(-1) at 273 K and 101 kPa, and demonstrates high ratios of CO(2)/CH(4) and CO(2)/N(2) separation. From breakthrough and cycling experiments, M-DNL-6 demonstrates the ability to completely separate CO(2) from CH(4) or N(2) with a dynamic capacity of approximately 8.0 wt % before breakthrough. Importantly, the adsorbed CO(2) is easily released from the adsorbent through a simple gas purging operation at room temperature to regain 95 % of the original adsorption capacity. These results suggest that M-DNL-6 can be used as a potential adsorbent for CO(2) capture in pressure swing adsorption processes. PMID:23606439

  14. Preparation and properties of the full series of cuboidal clusters [Mo(x)W4-xSe4(H2O)12]n+ (n = 4-6) and their derivatives.

    PubMed

    Sokolov, M; Esparza, P; Hernandez-Molina, R; Platas, J G; Mederos, A; Gavin, J A; Llusar, R; Vicent, C

    2005-02-21

    Hydrothermal reactions between incomplete cuboidal cluster aqua complexes [M3Q4(H2O)9]4+ and M(CO)6 (M = Mo, W; Q = S, Se) offer easy access to the corresponding cuboidal clusters M4Q4. The complete series of homometal and mixed Mo/W clusters [Mo(x)W4-xQ4(H2O)12]n+ (x = 0-4, n = 4-6) has been prepared. Upon oxidation of the mixed-metal clusters, it is the W atom which is lost, allowing selective preparation of new trinuclear clusters [Mo2WSe4(H2O)9]4+ and [MoW2Se4(H2O)9]4+. The aqua complexes were converted by ligand exchange reactions into dithiophosphato and thiocyanato complexes, and crystal structures of [W4S4((EtO)2PS2)6], [MoW3S4((EtO)2PS2)6], [Mo4Se4((EtO)2PS2)6], [W4Se4((i-PrO)2PS2)6], and (NH4)6[W4Se4(NCS)12]-4H20 were determined. Cyclic voltammetry was performed on [Mo(x)W4-xCO4(H2O)12]n+, showing reversible redox waves 6+/5+ and 5+/4+. The lower oxidation states are more difficult to access as the number of W atoms increases. The [Mo2WSe4(H2O)9]4+ and [MoW2Se4(H2O)9]4+ species were derivatized into [Mo2WSe4(acac)3(py)3]+ and [MoW2Se4(acac)3(py)3]+, which were also studied by CV. When appropriate, the products were also characterized by FAB-MS and NMR (31P, 1H) data. PMID:15859295

  15. Photoluminescence properties of a novel red emitting Ba10F2(PO4)6:Eu3+ phosphor

    NASA Astrophysics Data System (ADS)

    Peng, You-shun; Shi, Wei-wei; Han, Cong-lin; Kang, Yan-yan; Wang, Yan-su; Zhang, Zhi-wei

    2015-06-01

    A novel red-emitting phosphor Ba10F2(PO4)6:Eu3+ is synthesized by a high-temperature solid-state reaction. X-ray powder diffraction (XRD) analysis confirms the phase formation of Ba10F2(PO4)6:Eu3+ materials. The photoluminescence excitation (PLE) and emission (PL) spectra, the concentration dependence of the emission intensity, decay curves and Commission International de I'Eclairage (CIE) of the phosphors are investigated. It is observed that Ba10F2(PO4)6:Eu3+ phosphors exhibit two dominating bands situated at 591 and 616 nm, originating from the 5D0 → 7F1 and 5D0 → 7F2 transition of the Eu3+ ion, respectively. The decay time is also determined for various concentrations of Eu3+ in Ba10F2(PO4)6:Eu3+. Crystal lattice, PL spectra and decay time analysis indicate there exist two isolated Eu3+ crystallography sites in Ba10F2(PO4)6. The calculated color coordinates lie in the red region. Therefore, Ba10F2(PO4)6:Eu3+ phosphors may be good candidates for red components in near-UV (NUV) white LEDs.

  16. Synthesis, conformational preferences and antimicrobial evaluation of N-piperazinoacetyl-r-2,c-6-diphenylpiperidin-4-ones

    NASA Astrophysics Data System (ADS)

    Akila, A.; Jeganathan, P.; Ponnuswamy, S.

    2016-09-01

    Five new N-piperazinoacetyl-r-2,c-6-diphenylpiperidin-4-ones 11-15 have been synthesized and characterized using IR, 1H, 13C, DEPT & 2D NMR and mass spectral studies. The NMR spectral data indicate that the N-piperazinoacetyl-r-2,c-6-diphenylpiperidin-4-ones 11-15 prefer to exist in an equilibrium between B1 and B2 conformations. Furthermore, the antibacterial and antifungal studies were carried out. The results show that the piperazinoacetyl piperidin-4-ones 11-15 exhibit good activity against the selected bacterial and fungal strains.

  17. Supramolecular aggregation of Ni(salen) with (C6F5)2Hg and [o-C6F4Hg]3.

    PubMed

    Tsunoda, Mitsukimi; Fleischmann, Martin; Jones, J Stuart; Bhuvanesh, Nattamai; Scheer, Manfred; Gabbaï, François P

    2016-03-15

    As part of our ongoing interest in the supramolecular chemistry of fluorinated organomercurials, we have investigated the interaction of bis(pentafluorophenyl)mercury ((C6F5)2Hg), and trimeric (perfluoro-o-phenylene)mercury ([o-C6F4Hg]3), with nickel(ii) N,N'-bis(salicylidene)ethylenediamine) (Ni(salen)). While solution studies monitored by UV-VIS spectroscopy suggest that Ni(salen) interacts with the trinuclear mercury complex in solution, the 1 : 1 adduct (Ni(salen)-(C6F5)2Hg) and the 1 : 1 adducts Ni(salen)-[o-C6F4Hg]3 and [Ni(salen)-[o-C6F4Hg]3-THF-H2O] can be obtained by slow evaporation of solutions containing the two building blocks. While arene-fluoroarene and hydrogen bonding interactions, as well as interactions between mercury and the salen ligand are the predominant forces responsible for the formation of these adducts, Ni(salen)-[o-C6F4Hg]3 and [Ni(salen)-[o-C6F4Hg]3-THF-H2O] also display short Ni-Hg separations consistent with the presence of metallophilic interactions. Quantum theory of atoms in molecules (QTAIM) analyses of the Ni-Hg interactions in these adducts finds that these interactions are dominated by electrostatic and dispersion forces, despite featuring non-negligible covalent contributions. PMID:26865181

  18. Hyperfine structure constants and isotope shift of the levels of the configuration 4 f 6 5 d 6 s 2 in Eu I

    NASA Astrophysics Data System (ADS)

    Elantkowska, M.; Bernard, A.; Dembczyński, J.; Ruczkowski, J.

    1993-06-01

    The hyperfine structure (hfs) and the isotope shift (IS) of transitions between metastable levels of the configuration 4 f 7 5 d 6 s and levels of the configuration 4 f 6 5 d 6 s 2 of151Eu and153Eu were studied by means of the high resolution laser-atomic-beam technique. New data for the hfs in151Eu and153Eu were obtained as well as new and more accurate for the IS between151Eu and153Eu. The measured hfs constants A and B of the 4 f 6 5 d 6 s 2 configuration allow to perform a parametric analysis using the Sandars and Beck theory. The value of the Sternheimer correction is also disscused.

  19. Ba0.4Rb0.6Mn2As2 : A prototype half-metallic ferromagnet

    NASA Astrophysics Data System (ADS)

    Pandey, Abhishek; Johnston, D. C.

    2015-11-01

    Half-metallic ferromagnetism (FM) in single-crystal Ba0.39 (1 )Rb0.61 (1 )Mn2As2 below its Curie temperature TC=103 (2 ) K is reported. The magnetization M versus applied magnetic field H isotherm data at 1.8 K show complete polarization of the itinerant doped-hole magnetic moments that are introduced by substituting Rb for Ba. The material exhibits extremely soft FM, with unobservably small remanent magnetization and coercive field. Surprisingly, and contrary to typical itinerant FMs, the M (H ) data follow the Arrott-plot paradigm that is based on a mean-field theory of local-moment FMs. The in-plane electrical resistivity data are fitted well by an activated-T2 expression for T ≤TC , whereas the data sharply deviate from this model for T >TC . Hence the activated-T2 resistivity model is an excellent diagnostic for determining the onset of half-metallic FM in this compound, which in turn demonstrates the presence of a strong correlation between the electronic transport and magnetic properties of the material. Together with previous data on 40% hole-doped Ba0.6K0.4Mn2As2 , these measurements establish 61%-doped Ba0.39Rb0.61Mn2As2 as a prototype for a class of half-metallic ferromagnets in which all the itinerant carriers in the material are ferromagnetic.

  20. Isolation of 1,4-Li(2)-C(6)H(4) and its reaction with [(Ph(3)P)AuCl].

    PubMed

    Flower, Kevin R; McGown, A T; Miles, Philip J; Pritchard, Robin G; Warren, John E

    2010-04-14

    The difficulty in generating 1,4-Li2-C6H4 utilising the lithium halogen exchange reaction on 1,4-Br2-C6H4, 1,4-I2-C6H4 and 1-Br-4-I-C6H4 is revisited and only on treatment of 1,4-I2-C6H4 with 2 molar equivalents of n-BuLi can 1,4-Li2-C6H4 1 be isolated in excellent yield. Treatment of 1 with two equivalents of [ClAu(PPh3)] gives [1,4-(Ph3PAu)2-C6H4] 2a in excellent yield. Subsequent treatment of 2a with 2.5 molar equivalents of PPh2Me, PPhMe2 or PMe3 affords the PPh3 substituted compounds [1,4-(LAu)2-C6H4] (L = PPh2Me 2b, PPhMe2 2c, PMe3 2d) in essentially quantitative yields. On treatment of 1,4-Br2-C6H4 or 1-Br-4-I-C6H4 with 2 molar equivalents of n-BuLi only mono-lithiation takes place to give 1-Br-4-Li-C6H4 3 as shown through the isolation of essentially 1:1 molar equivalents of Ph2PC6H4-4-Br and Ph2PBu on treatment with 2 molar equivalents of ClPPh2. Treatment of 3, prepared by lithium/iodine exchange on 1-Br-4-I-C6H4, with [ClAu(PPh3)] affords [(Ph3P)Au(C6H4-4-Br)] 4 as expected and in addition [(Ph3P)Au(n-Bu)(C6H4-4-Br)2] 5, indicating the straightforward chloride/aryl exchange at gold may proceed in competition with oxidative addition of the n-BuI, generated in the initial lithium/iodine exchange reaction, to some aurate complex Li[Au(C6H4-4-Br)2] 6 formed in situ followed by reductive elimination of Br-C6H4-4-n-Bu in a manner that mimics lithium diorganocuprate chemistry. All of the gold-containing compounds have been spectroscopically characterised by 1H and 31P-{1H} NMR and in addition compounds 2a-d and 5 by single crystal X-ray diffraction studies. The solid state structures observed for 2a-d are dictated by non-conventional hydrogen bonding and the packing requirements of the phosphine ligands. For 2a and 2b there is no close Au...Au approach, however for 2c and 2d the reduction in the number of phenyl rings allows the formation of Au...Au contacts. For 2c and 2d the extended structures appear to be helical chains with Au...Au contact parameters of 3

  1. 2,4,6-Trichlorophenol mediated increases in extracellular peroxidase activity in three species of Lemnaceae.

    PubMed

    Biswas, Dilip K; Scannell, Gillian; Akhmetov, Nurlan; Fitzpatrick, Dara; Jansen, Marcel A K

    2010-11-01

    Chlorinated phenols, or chlorophenols, are persistent priority pollutants that are widespread in the environment. Class III peroxidases are well-characterised plant enzymes that can catalyse the oxidative dechlorination of chlorophenols. Expression of these enzymes by plants is commonly associated with plant stress, therefore limiting scope for phytoremediation. In this study, we have quantitatively compared peroxidase activity and phytotoxicity as a function of 2,4,6-trichlorophenol (TCP) concentration in three species of Lemnaceae; Lemna minor, Lemna gibba and Landoltia punctata. Effects of TCP on the growth rates of the three species differed considerably with L. punctata being the most tolerant species. TCP also affected photosynthetic parameters, causing a decrease in open photosystem II reaction centres (qP) and, in L. punctata only, a decrease in non-photochemical quenching (qN). In parallel, TCP exposure resulted in increased peroxidase activity in all three species. Peroxidase activity in L. minor and L. gibba displayed an inverse relationship with biomass accumulation, i.e. the more growth reduction the more peroxidase activity. In contrast, induction of peroxidase activity in L. punctata was bi-phasic, with a TCP-induced activity peak at concentrations that had no major effect on growth, and further induction under phytotoxic concentrations. The mechanism by which L. punctata recognises and responds to low concentrations of an anthropogenic compound, in the absence of wide-ranging stress, remains enigmatic. However, we conclude that this "window" of peroxidase production in the absence of major growth inhibition offers potential for the development of sustainable, peroxidise-mediated phytoremediation systems. PMID:20810175

  2. 6,6′-Dimeth­oxy-2,2′-[4,5-dimethyl-o-phenyl­enebis(nitrilo­methyl­idyne)]diphenol monohydrate

    PubMed Central

    Kargar, Hadi; Kia, Reza; Ullah Khan, Islam; Sahraei, Atefeh

    2010-01-01

    In the title compound, C24H24N2O4·H2O, the dihedral angles between the central benzene ring and the two outer benzene rings of the Schiff base are 65.06 (9) and 3.02 (9)°. Strong intra­molecular O—H⋯N hydrogen bonds generate S(6) ring motifs. The H atoms of the water mol­ecule act as donors in the formation of bifurcated O—H⋯(O,O) inter­molecular hydrogen bonds with the O atoms of the hydr­oxy and meth­oxy groups with R 1 2(5) ring motifs; these may influence the mol­ecular conformation. PMID:21580310

  3. 1-(2,6-Diisopropyl­phen­oxy)-4-phenyl­phthalazine

    PubMed Central

    Tong, Bihai; Mei, Qunying

    2012-01-01

    In the title mol­ecule, C26H26N2O, the phenyl and phen­oxy rings form dihedral angles of 54.66 (7) and 84.83 (6)°, respectively, with the phthalazine mean plane. The crystal packing exhibits weak C—H⋯π inter­actions. PMID:22905005

  4. 2,3,5,6-Tetra­methoxy­piperazine-1,4-dicarbaldehyde

    PubMed Central

    Moosavi, Sayed Mojtaba; Taheri, Amir

    2009-01-01

    The asymmetric unit of the title compound, C10H18N2O6, contains two halves of two independent centrosymmetric mol­ecules with almost identical conformations. Weak inter­molecular C—H⋯O hydrogen bonds consolidate the crystal packing. PMID:21577809

  5. Structure of a Laccase-Mediated Product of Coupling of 2,4-Diamino-6-Nitrotoluene to Guaiacol, a Model for Coupling of 2,4,6-Trinitrotoluene Metabolites to a Humic Organic Soil Matrix

    PubMed Central

    Dawel, G.; Kastner, M.; Michels, J.; Poppitz, W.; Gunther, W.; Fritsche, W.

    1997-01-01

    This work presents laccase-mediated model reactions for coupling of reduced 2,4,6-trinitrotoluene (TNT) metabolites to an organic soil matrix. The structure of an isolated coupling product of 2,4-diamino-6-nitrotoluene (2,4-DANT) to guaiacol as humic constituent was determined. Among several structures, the compound was identified conclusively to be the trinuclear coupling product 5-(2-amino-3-methyl-4-nitroanilino)-3,3(prm1)-dimethoxy-4,4(prm1)-diphenoqu inone. The compound has a weight of 409 g mol(sup-1) and may serve as a model reaction for the biogenic formation of bound residues in soil from TNT by coupling aminotoluenes (reduced TNT metabolites) to humic constituents. A linear correlation of the substrate consumption to the enzyme activity was detected. Based on this observation, the described reaction of 2,4-DANT coupling to guaiacol may be used for determination of laccase activity since the reaction was not inhibited by other compounds of culture supernatants. We propose a two-step mechanism for the coupling reaction because 2,4-DANT was not transformed by laccases in the absence of guaiacol and guaiacol oxidation was independent of the presence of 2,4-DANT. The first reaction step is a laccase-mediated dimerization of two guaiacol monomers with subsequent oxidation to a diphenoquinone. The second step is the nucleophilic addition of 2,4-DANT to the ortho position of the carbonyl group of the diphenoquinone structure. PMID:16535637

  6. 2,6-Dihy-droxy-4-oxo-2-(pyridin-1-ium-3-yl)-4H-1,3,2-benzodioxaborinin-2-ide 0.67-hydrate.

    PubMed

    Garcia-Grajeda, Blanca A; Höpfl, Herbert; Guerrero-Alvarez, Jorge A; Campos-Gaxiola, José J; Cruz-Enríquez, Adriana

    2014-04-01

    The asymmetric unit of the title compound, C12H10BNO5·0.67H2O, contains three independent pyridinylboronic acid esters adopting zwitterionic forms and two water mol-ecules. The six-membered heterocyclic rings in the boronic esters have half-chair conformations and the deviations of the B atoms from the boronate mean planes range from 0.456 (3) to 0.657 (3) Å. All of the B atoms have tetra-hedral coordination environments, with B-O and B-C bond lengths of 1.446 (4)-1.539 (3) and 1.590 (5)-1.609 (5) Å, respectively. In the crystal, the ester and water mol-ecules are linked into a three-dimensional network by a large number of O-H⋯O, N-H⋯O and C-H⋯O hydrogen bonds. The crystal packing is further accomplished by π-π inter-actions, with centroid-centroid distances of 3.621 (4)-3.787 (4) Å. PMID:24826112

  7. 2,6-Dihy­droxy-4-oxo-2-(pyridin-1-ium-3-yl)-4H-1,3,2-benzodioxaborinin-2-ide 0.67-hydrate

    PubMed Central

    Garcia-Grajeda, Blanca A.; Höpfl, Herbert; Guerrero-Alvarez, Jorge A.; Campos-Gaxiola, José J.; Cruz-Enríquez, Adriana

    2014-01-01

    The asymmetric unit of the title compound, C12H10BNO5·0.67H2O, contains three independent pyridinylboronic acid esters adopting zwitterionic forms and two water mol­ecules. The six-membered heterocyclic rings in the boronic esters have half-chair conformations and the deviations of the B atoms from the boronate mean planes range from 0.456 (3) to 0.657 (3) Å. All of the B atoms have tetra­hedral coordination environments, with B—O and B—C bond lengths of 1.446 (4)–1.539 (3) and 1.590 (5)–1.609 (5) Å, respectively. In the crystal, the ester and water mol­ecules are linked into a three-dimensional network by a large number of O—H⋯O, N—H⋯O and C—H⋯O hydrogen bonds. The crystal packing is further accomplished by π–π inter­actions, with centroid–centroid distances of 3.621 (4)–3.787 (4) Å. PMID:24826112

  8. 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...

  9. 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...

  10. 40 CFR 721.5281 - 2-Naphthalenesulfonic acid, 3-[[4-[(2,4-dimethyl-6-sulfophenyl)azo]-2-methoxy-5-methylphenyl]azo...

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... 40 Protection of Environment 31 2011-07-01 2011-07-01 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...

  11. 40 CFR 721.5281 - 2-Naphthalenesulfonic acid, 3-[[4-[(2,4-dimethyl-6-sulfophenyl)azo]-2-methoxy-5-methylphenyl]azo...

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... 40 Protection of Environment 32 2012-07-01 2012-07-01 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...

  12. 40 CFR 721.5281 - 2-Naphthalenesulfonic acid, 3-[[4-[(2,4-dimethyl-6-sulfophenyl)azo]-2-methoxy-5-methylphenyl]azo...

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 40 Protection of Environment 31 2014-07-01 2014-07-01 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...

  13. Synthesis, crystal structures and characterization of four coordination polymers based on 5-amino-2,4,6-triiodoisophthalic acid

    SciTech Connect

    Zhang Koulin; Chang Yan; Zhang Jingbo; Yuan Limin; Deng Ye; Diao Guowang; Ng, Seik Weng

    2011-05-15

    One homochiral 1D coordination polymer [Cu(ATIBDC)(2,2'-bipy)].3H{sub 2}O.CH{sub 3}OH (1) and three achiral 1D coordination polymers: [Cd(ATIBDC)(2,2'-bipy)(H{sub 2}O)].3H{sub 2}O (2), [Cd(ATIBDC)(phen)(H{sub 2}O)].4H{sub 2}O (3), and [Mn(ATIBDC)(phen){sub 2}].5H{sub 2}O (4) have been synthesized and characterized (H{sub 2}ATIBDC=5-amino-2,4,6-triiodoisophthalic acid, 2,2'-bipy=2,2'-bipyridine, and phen=1,10-phenanthroline). Extended high dimensional network architectures are further constructed with the help of weak secondary interactions, such as hydrogen bonding, aromatic stacking, and halogen bonding (C-I..{pi} and C-I...N/O). Complex 1 crystallizes in the monoclinic system with chiral space group P2(1) and exhibits a right-handed 2{sub 1} helical chain structure. The homochirality of 1 was confirmed by CD spectrum. Interestingly, two new configurations of decameric water cluster are found in 3 and 4. The acyclic tetrameric cluster (H{sub 2}O){sub 3}(CH{sub 3}OH) in 1 and (H{sub 2}O){sub 4} in 2 array into highly ordered helical infinite chains. Thermal stabilities of all the complexes have been studied. Solid state fluorescent properties of the Cd(II) complexes have been explored. -- Graphical abstract: The synthesis, crystal structures and characterization of one 1D homochiral coordination polymer and three achiral 1D coordination polymers with 5-amino-2,4,6-triiodoisophthalic acid (H{sub 2}ATIBDC) are reported. Display Omitted highlights: > Four 1D coordination polymers with 5-amino-2,4,6-triiodoisophthalate are reported. > The halogen bonds play important roles in the supramolecular assembly. > Solid state fluorescent properties of the Cd(II) complexes are explored.

  14. Synthesis and Antifungal Activity of Natural Product-Based 6-Alkyl-2,3,4,5-tetrahydropyridines

    PubMed Central

    Dai, Liyan; Jacob, Melissa R.; Khan, Shabana I.; Khan, Ikhlas A.; Clark, Alice M.; Li, Xing-Cong

    2011-01-01

    Seven 6-alkyl-2,3,4,5-tetrahydropyridines (5a–5g) that mimic the natural 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-hexadecyl-2,3,4,5-tetrahydropyridine) and 5f (6-heptadecyl-2,3,4,5-tetrahydropyridine) being the most active. Compound 5e exhibited minimum fungicidal concentrations (MFCs) of 3.8, 15.0, 7.5, and 7.5 μg/mL against Cryptococcus neoformans, Candida albicans, Candida glabrata, and Candida krusei, respectively. The antifungal activities of these compounds appear to be associated with the C-6 side chain length. This study represents the first effort to evaluate antifungal activities of synthetic analogs of the newly identified fire ant venom alkaloids. PMID:21905650

  15. Ethyl 4-(2,4-dichloro­phen­yl)-6-(6-meth­oxy-2-naphth­yl)-2-oxocyclo­hex-3-ene-1-carboxyl­ate

    PubMed Central

    Harrison, William T. A.; Mayekar, A. N.; Yathirajan, H. S.; Narayana, B.; Sarojini, B. K.

    2010-01-01

    In the title compound, C26H22Cl2O4, the cyclo­hexenone ring adopts an approximate half-chair conformation, with two C atoms displaced by −0.485 (6) and 0.218 (6) Å from the plane of the other four ring atoms. The dihedral angles between its four almost coplanar [maximum deviation = 0.006 (2) Å] atoms and the benzene and naphthalene ring systems are 59.26 (13) and 79.94 (9)°, respectively. The dihedral angle between the aromatic rings systems is 77.14 (7)°. A short intra­molecular C—H⋯Cl contact generates an S(6) ring. In the crystal, mol­ecules are linked by C—H⋯O and C—H⋯Cl inter­actions to generate a three-dimensional network. PMID:21587479

  16. Chemically induced Parkinson's disease: intermediates in the oxidation of 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine to the 1-methyl-4-phenyl-pyridinium ion

    SciTech Connect

    Chacon, J.N.; Chedekel, M.R.; Land, E.J.; Truscott, T.G.

    1987-04-29

    Various unstable intermediate oxidation states have been postulated in the metabolic activation of 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine to the 1-methyl-4-phenyl pyridinium ion. We now report the first direct observation of these free radical intermediates by pulse radiolysis and flash photolysis. Studies are described of various reactions of such species, in particular with dopamine whose autoxidation to dopamine quinone is reported to be potentiated by 1-methyl-4-phenyl-1,2,3, 6-tetrahydropyridine.

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

    NASA Astrophysics Data System (ADS)

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

    2016-07-01

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

  18. Antihyperalgesic effect of [(±)-(2,4,6-cis)-4-chloro-6-(naphthalen-1-yl)-tetrahydro-2H-pyran-2-yl]methanol: participation of the NO/cGMP/KATP pathway and κ-opioid receptor.

    PubMed

    Gonçalves, Gabriela M; Capim, Saulo L; Vasconcellos, Mário L A A; Marinho, Bruno G

    2016-09-01

    The present study used behavioral analyses to investigate the involvement of the NO/cGMP/KATP pathway, serotoninergic, and opioid systems in the antinociceptive action of [(±)-(2,4,6-cis)-4-chloro-6-(naphthalen-1-yl)-tetrahydro-2H-pyran-2-yl]methanol (CTHP) in mice. Oral administration of CTHP (1, 5, 10, and 30 mg/kg) exerted effects at higher doses in chemical models of nociception (the acetic acid writhing and formalin tests) as well as a thermal model (the tail-flick test). It was also found that pretreatment with L-N-nitroarginine methyl ester (nonselective nitric oxide synthase inhibitor), 1H-[1,2,4]oxadiazolo[4,3-a]quinoxalin-1-one (selective inhibitor of nitric oxide-sensitive guanosyl cyclase), glibenclamide (selective ATP-sensitive K channel blocker), naloxone (nonselective opioid receptor blocker), and nor-binaltorphimine (selective κ-opioid receptor blocker), but not methylnaltrexone (peripheral μ-opioid receptor blocker) or naltrindole (selective δ-opioid receptor blocker), reversed the antinociceptive effect of CTHP. In addition, CTHP induced the development of tolerance in the tail-flick test: the tolerance appeared later compared with morphine, and was only observed with a higher dose. Taken together, the present study showed that the systemic administration of CTHP reduced pain induced by chemical and thermal stimuli. We also suggest that the possible mechanisms include the involvement of the NO/cGMP/KATP pathway and the κ-opioid receptor. PMID:27035064

  19. Studies on salts of 3-nitro-1,2,4-triazol-5-one (NTO) and 2,4,6-trinitroanilino benzoic acid (TABA): potential energetic ballistic modifiers.

    PubMed

    Kulkarni, P B; Reddy, T S; Nair, J K; Nazare, A N; Talawar, M B; Mukundan, T; Asthana, S N

    2005-08-31

    The Co/Cu/Ni/Fe salts of 3-nitro-1,2,4-triazol-5-one (NTO) and 2,4,6-trinitroanilino benzoic acid (TABA) were prepared and characterized during this work. All the salts exhibited exothermic decomposition in DSC. The FT-IR spectra of the gaseous products evolved during TGA of NTO salts indicated the release of NO2 and cleavage of NTO ring during the course of decomposition. Thermal decomposition of TABA salts also produced NO2 on decomposition. The transition metal salts enhanced the burning rates of AP-HTPB composite propellant evaluated during this work. The best catalytic effect was obtained with Fe-NTO salt which increased the burning rate to the extent of approximately 80% as well as brought down the pressure index (n) to 0.18 (2-9MPa). PMID:15939535

  20. Organic-inorganic heterostructure electroluminescent device using a layered perovskite semiconductor (C6H5C2H4NH3)2PbI4

    NASA Astrophysics Data System (ADS)

    Era, M.; Morimoto, S.; Tsutsui, T.; Saito, S.

    1994-08-01

    Using the combination of a layered perovskite compound (C6H5C2H4NH3)2PbI4 (PAPI), which forms a stable exciton with a large binding energy owing to its low-dimensional semiconductor nature and exhibits sharp and strong photoluminescence from the exciton band, and an electron-transporting oxadiazole derivative, we fabricated an organic-inorganic heterostructure electroluminescent (EL) device. The EL spectrum of the device corresponded well to the photoluminescence spectrum of the PAPI film; the emission was peaking at 520 nm and half-width of the emission was about 10 nm at liquid-nitrogen temperature. Further, highly intense EL of more than 10 000 cd m-2 was performed at 2 A cm-2 at liquid-nitrogen temperature in the device.