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Sample records for 1h 2h 3h

  1. Method for determination of .sup.18 O/.sup.16 O and .sup.2 H/.sup.1 H ratios and .sup.3 H (tritium) concentrations of xylem waters and subsurface waters using time series sampling

    Smith, Brian; Menchaca, Leticia

    1999-01-01

    A method for determination of .sup.18 O/.sup.16 O and .sup.2 H/.sup.1 H ratios and .sup.3 H concentrations of xylem and subsurface waters using time series sampling, insulating sampling chambers, and combined .sup.18 O/.sup.16 O, .sup.2 H/.sup.1 H and .sup.3 H concentration data on transpired water. The method involves collecting water samples transpired from living plants and correcting the measured isotopic compositions of oxygen (.sup.18 O/.sup.16 O) and hydrogen (.sup.2 H/.sup.1 H and/or .sup.3 H concentrations) to account for evaporative isotopic fractionation in the leafy material of the plant.

  2. Hydrophobization of epoxy nanocomposite surface with 1H,1H,2H,2H-perfluorooctyltrichlorosilane for superhydrophobic properties

    Psarski, Maciej; Marczak, Jacek; Celichowski, Grzegorz; Sobieraj, Grzegorz; Gumowski, Konrad; Zhou, Feng; Liu, Weimin

    2012-10-01

    Nature inspires the design of synthetic materials with superhydrophobic properties, which can be used for applications ranging from self-cleaning surfaces to microfluidic devices. Their water repellent properties are due to hierarchical (micrometer- and nanometre-scale) surface morphological structures, either made of hydrophobic substances or hydrophobized by appropriate surface treatment. In this work, the efficiency of two surface treatment procedures, with a hydrophobic fluoropolymer, synthesized and deposited from 1H,1H,2H,2H-perfluorooctyltrichlorosilane (PFOTS) is investigated. The procedures involved reactions from the gas and liquid phases of the PFOTS/hexane solutions. The hierarchical structure is created in an epoxy nanocomposite surface, by filling the resin with alumina nanoparticles and micron-sized glass beads and subsequent sandblasting with corundum microparticles. The chemical structure of the deposited fluoropolymer was examined using XPS spectroscopy. The topography of the modified surfaces was characterized using scanning electron microscopy (SEM), and atomic force microscopy (AFM). The hydrophobic properties of the modified surfaces were investigated by water contact and sliding angles measurements. The surfaces exhibited water contact angles of above 150° for both modification procedures, however only the gas phase modification provided the non-sticking behaviour of water droplets (sliding angle of 3°). The discrepancy is attributed to extra surface roughness provided by the latter procedure.

  3. Nuclear reaction analysis of 1H and 2H in hafnium silicate films on Si

    The 1H(15N,αγ)12C and 2H(3He,p)4He nuclear reactions were employed to detect, respectively, 1H and 2H in hafnium silicates films on Si. The methods employed to achieve quantitative analyses are described. Moreover, by performing annealing sequences in vacuum or O2 followed by 1H2 or 2H2, it was observed that the O2-preanneled films incorporate less H, either 1H or 2H. This was explained by O-deficient, H-trapping sites that are eliminated by the O2 preannealing

  4. {sup 2}H(d,p){sup 3}H and {sup 2}H(d,n){sup 3}He reactions at sub-coulomb energies

    Tumino, A.; Spitaleri, C.; Mukhamedzhanov, A. M.; Typel, S.; Sparta, R.; Aliotta, M.; Kroha, V.; Hons, Z.; La Cognata, M.; Lamia, L.; Pizzone, R. G.; Mrazek, J.; Pizzone, R. G.; Rapisarda, G. G.; Romano, S.; Sergi, M. L. [Universita degli Studi di Enna Kore, and Laboratori Nazionali del Sud - INFN, via S. Sofia 62, 95123 Catania (Italy); Dipartimento di Fisica e Astronomia, Universita di Catania, and Laboratori Nazionali del Sud - INFN, via S. Sofia 62, 95123 Catania (Italy); Cyclotron Institute Texas A and M University - College Station, Texas (United States); Excellence Cluster Universe - Technische Universitaet Muenchen, Garching, Germany and GSI Helmholtzzentrum fuer Schwerionenforschung GmbH - Theorie Darmstadt (Germany); Dipartimento di Fisica e Astronomia, Universita di Catania, and Laboratori Nazionali del Sud - INFN, via S. Sofia 62, 95123 Catania (Italy); School of Physics and Astronomy - University of Edinburgh, SUPA (United Kingdom); Nuclear Physics Institute of ASCR - Rez near Prague (Czech Republic); Dipartimento di Fisica e Astronomia, Universita di Catania, and Laboratori Nazionali del Sud - INFN, via S. Sofia 62, 95123 Catania (Italy); Nuclear Physics Institute of ASCR - Rez near Prague (Czech Republic); Dipartimento di Fisica e Astronomia, Universita di Catania, and Laboratori Nazionali del Sud - INFN, via S. Sofia 62, 95123 Catania (Italy)

    2012-11-20

    The {sup 2}H({sup 3}He,p{sup 3}H){sup 1}H and {sup 2}H({sup 3}He,n{sup 3}He){sup 1}H processes have been measured in quasi free kinematics to investigate for the first time the {sup 2}H(d,p){sup 3}H and {sup 2}H(d,n){sup 3}He reactions by means of the Trojan Horse Method. The {sup 3}He+d experiment was performed at 18 MeV, corresponding the a d-d energy range from 1.5 MeV down to 2 keV. This range overlaps with the relevant region for Standard Big Bang Nucleosynthesis as well as with the thermal energies of future fusion reactors and deuterium burning in the Pre Main Sequence phase of stellar evolution. This is the first pioneering experiment in quasi free regime where the charged spectator is detected. Both the energy dependence and the absolute value of the bare nucleus S(E) factors have been extracted for the first time. They deviate by more than 15% from available direct data with new S(0) values of 57.4{+-}1.8 MeVb for {sup 3}H+p and 60.1{+-}1.9 MeVb for {sup 3}He+n. None of the existing fitting curves is able to provide the correct slope of the new data in the full range, thus calling for a revision of the theoretical description. This has consequences in the calculation of the reaction rates with more than a 25% increase at the temperatures of future fusion reactors.

  5. Aminosilanes derived from 1H-benzimidazole-2(3H)-thione

    Palomo-Molina, Juliana [Facultad de Ciencias Químicas, Universidad de Colima, Carretera Coquimatlán-Colima, Coquimatlán Colima 28400 (Mexico); García-Báez, Efrén V. [Unidad Profesional Interdisciplinaria de Biotecnología, Instituto Politécnico Nacional, Avenida Acueducto s/n, Barrio La Laguna Ticomán, México DF 07340 (Mexico); Contreras, Rosalinda [Departamento de Química, Centro de Investigación y de Estudios Avanzados del IPN, Apartado Postal 14-740, México DF 07000 (Mexico); Barrio La Laguna Ticomán, México DF 07340 (Mexico); Pineda-Urbina, Kayim; Ramos-Organillo, Angel, E-mail: aaramos@ucol.mx [Facultad de Ciencias Químicas, Universidad de Colima, Carretera Coquimatlán-Colima, Coquimatlán Colima 28400 (Mexico)

    2015-08-12

    In two trimethylsilyl-substituted 1H-benzimidazole-2(3H)-thiones, noncovalent C—H⋯π interactions between the centroid of the benzmidazole system and the SiMe{sub 3} groups form helicoidal arrangements in one, and dimerization results in the formation of R{sub s} {sup 2}(8) rings via N—H⋯S interactions, along with parallel π–π interactions between imidazole and benzene rings, in the second compound. Two new molecular structures, namely 1,3-bis(trimethylsilyl)-1H-benzimidazole-2(3H)-thione, C{sub 13}H{sub 22}N{sub 2}SSi{sub 2}, (2), and 1-trimethylsilyl-1H-benzimidazole-2(3H)-thione, C{sub 10}H{sub 14}N{sub 2}SSi, (3), are reported. Both systems were derived from 1H-benzimidazole-2(3H)-thione. Noncovalent C—H⋯π interactions between the centroid of the benzmidazole system and the SiMe{sub 3} groups form helicoidal arrangements in (2). Dimerization of (3) results in the formation of R{sub 2}{sup 2}(8) rings via N—H⋯S interactions, along with parallel π–π interactions between imidazole and benzene rings.

  6. Aminosilanes derived from 1H-benzimidazole-2(3H)-thione

    In two trimethylsilyl-substituted 1H-benzimidazole-2(3H)-thiones, noncovalent C—H⋯π interactions between the centroid of the benzmidazole system and the SiMe3 groups form helicoidal arrangements in one, and dimerization results in the formation of Rs 2(8) rings via N—H⋯S interactions, along with parallel π–π interactions between imidazole and benzene rings, in the second compound. Two new molecular structures, namely 1,3-bis(trimethylsilyl)-1H-benzimidazole-2(3H)-thione, C13H22N2SSi2, (2), and 1-trimethylsilyl-1H-benzimidazole-2(3H)-thione, C10H14N2SSi, (3), are reported. Both systems were derived from 1H-benzimidazole-2(3H)-thione. Noncovalent C—H⋯π interactions between the centroid of the benzmidazole system and the SiMe3 groups form helicoidal arrangements in (2). Dimerization of (3) results in the formation of R22(8) rings via N—H⋯S interactions, along with parallel π–π interactions between imidazole and benzene rings

  7. New determination of the {sup 2}H(d,p){sup 3}H and {sup 2}H(d,n){sup 3}He reaction rates at astrophysical energies

    Tumino, A.; Spartà, R.; Spitaleri, C.; Pizzone, R. G.; La Cognata, M.; Rapisarda, G. G.; Romano, S.; Sergi, M. L. [Laboratori Nazionali del Sud-INFN, Catania (Italy); Mukhamedzhanov, A. M. [Cyclotron Institute Texas A and M University-College Station, Texas (United States); Typel, S. [GSI Helmholtzzentrum für Schwerionenforschung GmbH-Theorie Darmstadt (Germany); Tognelli, E.; Degl' Innocenti, S.; Prada Moroni, P. G. [Dipartimento di Fisica, Università di Pisa, and INFN-Sezione di Pisa, Pisa (Italy); Burjan, V.; Kroha, V.; Hons, Z.; Mrazek, J.; Piskor, S. [Nuclear Physics Institute of ASCR-Rez near Prague (Czech Republic); Lamia, L., E-mail: tumino@lns.infn.it [Dipartimento di Fisica e Astronomia, Università degli Studi di Catania, Catania (Italy)

    2014-04-20

    The cross sections of the {sup 2}H(d,p){sup 3}H and {sup 2}H(d,n){sup 3}He reactions have been measured via the Trojan Horse method applied to the quasi-free {sup 2}H({sup 3}He,p {sup 3}H){sup 1}H and {sup 2}H({sup 3}He,n {sup 3}He){sup 1}H processes at 18 MeV off the proton in {sup 3}He. For the first time, the bare nucleus S(E) factors have been determined from 1.5 MeV, across the relevant region for standard Big Bang nucleosynthesis, down to the thermal energies of deuterium burning in the pre-main-sequence (PMS) phase of stellar evolution, as well as of future fusion reactors. Both the energy dependence and the absolute value of the S(E) factors deviate by more than 15% from the available direct data and existing fitting curves, with substantial variations in the electron screening by more than 50%. As a consequence, the reaction rates for astrophysics experience relevant changes, with a maximum increase of up to 20% at the temperatures of the PMS phase. From a recent primordial abundance sensitivity study, it turns out that the {sup 2}H(d,n){sup 3}He reaction is quite influential on {sup 7}Li, and the present change in the reaction rate leads to a decrease in its abundance by up to 10%. The present reaction rates have also been included in an updated version of the FRANEC evolutionary code to analyze their influence on the central deuterium abundance in PMS stars with different masses. The largest variation of about 10%-15% pertains to young stars (≤1 Myr) with masses ≥1 M {sub ☉}.

  8. A Search for ^2H, ^3H, and ^3He in Large Solar Flares

    Mewaldt, R. A.; Stone, E. C.

    1983-01-01

    The results of a new study of solar flare H and He isotopes imply that earlier observations have significantly overestimated the abundances of ^2H, ^3H, and ^3He in large solar flares. We find no evidence that solar flare nuclei have suffered any significant amount of fragmentation before escaping from the Sun.

  9. 2-(2-hydroxyethyl)-1H,3H-benzo[c]pyrrol-1-one

    Urban, Jiří; Fábry, Jan; Zuman, P.; Ludvík, Jiří; Císařová, I.

    2007-01-01

    Roč. 63, - (2007), o4137-o4138. ISSN 1600-5368 R&D Projects: GA MŠk 1P05ME785 Institutional research plan: CEZ:AV0Z40400503; CEZ:AV0Z10100520 Keywords : 2-(2-hydroxyethyl)-1H,3H-benzo[c]pyrrol-1-one * hydrogen bonds * interactions Subject RIV: CG - Electrochemistry Impact factor: 0.508, year: 2007

  10. Study of the tau- -> 3h- 2h+ nu-tau Decay

    Aubert, B; Boutigny, D; Couderc, F; Gaillard, J M; Hicheur, A; Karyotakis, Yu; Lees, J P; Tisserand, V; Zghiche, A; Palano, A; Pompili, A; Chen, J C; Qi, N D; Rong, G; Wang, P; Zhu, Y S; Eigen, G; Ofte, I; Stugu, B; Abrams, G S; Borgland, A W; Breon, A B; Brown, D N; Button-Shafer, J; Cahn, R N; Charles, E; Day, C T; Gill, M S; Gritsan, A V; Groysman, Y; Jacobsen, R G; Kadel, R W; Kadyk, J; Kerth, L T; Kolomensky, Yu G; Kukartsev, G; Lynch, G; Mir, L M; Oddone, P J; Orimoto, T J; Pripstein, M; Roe, N A; Ronan, Michael T; Shelkov, V G; Wenzel, W A; Barrett, M; Ford, K E; Harrison, T J; Hart, A J; Hawkes, C M; Morgan, S E; Watson, A T; Fritsch, M; Goetzen, K; Held, T; Koch, H; Lewandowski, B; Pelizaeus, M; Steinke, M; Boyd, J T; Chevalier, N; Cottingham, W N; Kelly, M P; Latham, T E; Wilson, F F; Çuhadar-Dönszelmann, T; Hearty, C; Knecht, N S; Mattison, T S; McKenna, J A; Thiessen, D; Khan, A; Kyberd, P; Teodorescu, L; Blinov, A E; Blinov, V E; Druzhinin, V P; Golubev, V B; Ivanchenko, V N; Kravchenko, E A; Onuchin, A P; Serednyakov, S I; Skovpen, Yu I; Solodov, E P; Yushkov, A N; Best, D; Bruinsma, M; Chao, M; Eschrich, I; Kirkby, D; Lankford, A J; Mandelkern, M A; Mommsen, R K; Röthel, W; Stoker, D P; Buchanan, C; Hartfiel, B L; Foulkes, S D; Gary, J W; Shen, B C; Wang, K; Del Re, D; Hadavand, H K; Hill, E J; MacFarlane, D B; Paar, H P; Rahatlou, S; Sharma, V; Berryhill, J W; Campagnari, C; Dahmes, B; Long, O; Lu, A; Mazur, M A; Richman, J D; Verkerke, W; Beck, T W; Eisner, A M; Heusch, C A; Kroseberg, J; Lockman, W S; Nesom, G; Schalk, T; Schumm, B A; Seiden, A; Spradlin, P; Williams, D C; Wilson, M G; Albert, J; Chen, E; Dubois-Felsmann, G P; Dvoretskii, A; Hitlin, D G; Narsky, I; Piatenko, T; Porter, F C; Ryd, A; Samuel, A; Yang, S; Jayatilleke, S M; Mancinelli, G; Meadows, B T; Sokoloff, M D; Abe, T; Blanc, F; Bloom, P; Chen, S; Ford, W T; Nauenberg, U; Olivas, A; Rankin, P; Smith, J G; Zhang, J; Zhang, L; Chen, A; Harton, J L; Soffer, A; Toki, W H; Wilson, R J; Zeng, Q; Altenburg, D; Brandt, T; Brose, J; Dickopp, M; Feltresi, E; Hauke, A; Lacker, H M; Müller-Pfefferkorn, R; Nogowski, R; Otto, S; Petzold, A; Schubert, J; Schubert, Klaus R; Schwierz, R; Spaan, B; Sundermann, J E; Bernard, D; Bonneaud, G R; Brochard, F; Grenier, P; Schrenk, S; Thiebaux, C; Vasileiadis, G; Verderi, M; Bard, D J; Clark, P J; Lavin, D; Muheim, F; Playfer, S; Xie, Y; Andreotti, M; Azzolini, V; Bettoni, D; Bozzi, C; Calabrese, R; Cibinetto, G; Luppi, E; Negrini, M; Piemontese, L; Sarti, A; Treadwell, E; Anulli, F; Baldini-Ferroli, R; Calcaterra, A; De Sangro, R; Finocchiaro, G; Patteri, P; Peruzzi, I M; Piccolo, M; Zallo, A; Buzzo, A; Capra, R; Contri, R; Crosetti, G; Lo Vetere, M; Macri, M; Monge, M R; Passaggio, S; Patrignani, C; Robutti, E; Santroni, A; Tosi, S; Bailey, S; Brandenburg, G; Chaisanguanthum, K S; Morii, M; Won, E; Dubitzky, R S; Langenegger, U; Bhimji, W; Bowerman, D A; Dauncey, P D; Egede, U; Gaillard, J R; Morton, G W; Nash, J A; Nikolich, M B; Taylor, G P; Charles, M J; Grenier, G J; Mallik, U; Cochran, J; Crawley, H B; Lamsa, J; Meyer, W T; Prell, S; Rosenberg, E I; Rubin, A E; Yi, J; Biasini, M; Covarelli, R; Pioppi, M; Davier, M; Giroux, X; Grosdidier, G; Höcker, A; Laplace, S; Le Diberder, F R; Lepeltier, V; Lutz, A M; Petersen, T C; Plaszczynski, S; Schune, M H; Tantot, L; Wormser, G; Cheng, C H; Lange, D J; Simani, M C; Wright, D M; Bevan, A J; Chavez, C A; Coleman, J P; Forster, I J; Fry, J R; Gabathuler, Erwin; Gamet, R; Hutchcroft, D E; Parry, R J; Payne, D J; Sloane, R J; Touramanis, C; Back, J J; Harrison, P F; Mohanty, G B; Cowan, G; Flack, R L; Flächer, H U; Green, M G; Jackson, P S; McMahon, T R; Ricciardi, S; Salvatore, F; Winter, M A; Brown, D; Davis, C L; Allison, J; Barlow, N R; Barlow, R J; Hart, P A; Hodgkinson, M C; Lafferty, G D; Lyon, A J; Williams, J C; Farbin, A; Hulsbergen, W D; Jawahery, A; Kovalskyi, D; Lae, C K; Lillard, V; Roberts, D A; Blaylock, G; Dallapiccola, C; Flood, K T; Hertzbach, S S; Kofler, R; Koptchev, V B; Moore, T B; Saremi, S; Stängle, H; Willocq, S; Cowan, R; Sciolla, G; Sekula, S J; Taylor, F; Yamamoto, R K; Mangeol, D J J; Patel, P M; Robertson, S H; Lazzaro, A; Lombardo, V; Palombo, F; Bauer, J M; Cremaldi, L M; Eschenburg, V; Godang, R; Kroeger, R; Reidy, J; Sanders, D A; Summers, D J; Zhao, H W; Brunet, S; Côté, D; Taras, P; Nicholson, H; Cavallo, N; Lista, L; Monorchio, D; Paolucci, P; Piccolo, D; Sciacca, C; Baak, M; Bulten, H; Raven, G; Snoek, H L; Wilden, L; Jessop, C P; LoSecco, J M; Allmendinger, T; Gan, K K; Honscheid, K; Hufnagel, D; Kagan, H; Kass, R; Pulliam, T; Rahimi, A M; Ter-Antonian, R; Wong, Q K; Brau, J E; Frey, R; Igonkina, O; Potter, C T; Sinev, N B; Strom, D; Torrence, E; Colecchia, F; Dorigo, A; Galeazzi, F; Margoni, M; Morandin, M; Posocco, M; Rotondo, M; Simonetto, F; Stroili, R; Tiozzo, G; Voci, C; Benayoun, M; Briand, H; Chauveau, J; David, P; La Vaissière, C de; Del Buono, L; Hamon, O; John, M J J; Leruste, P; Malcles, J; Ocariz, J; Pivk, M; Roos, L; T'Jampens, S; Therin, G; Manfredi, P F; Re, V; Behera, P K; Gladney, L; Guo, Q H; Panetta, J; Angelini, C; Batignani, G; Bettarini, S; Bondioli, M; Bucci, F; Calderini, G; Carpinelli, M; Forti, F; Giorgi, M A; Lusiani, A; Marchiori, G; Martínez-Vidal, F; Neri, N; Paoloni, E; Rama, M; Rizzo, G; Sandrelli, F; Walsh, J; Haire, M; Judd, D; Paick, K; Wagoner, D E; Danielson, N; Elmer, P; Lau, Y P; Lü, C; Miftakov, V; Olsen, J; Smith, A J S; Telnov, A V; Bellini, F; Cavoto, G; Faccini, R; Ferrarotto, F; Ferroni, F; Gaspero, M; Li Gioi, L; Mazzoni, M A; Morganti, S; Pierini, M; Piredda, G; Safai-Tehrani, F; Voena, C; Christ, S; Wagner, G; Waldi, R; Adye, T; De Groot, N; Franek, B J; Geddes, N I; Gopal, G P; Olaiya, E O; Aleksan, Roy; Emery, S; Gaidot, A; Ganzhur, S F; Giraud, P F; Hamel de Monchenault, G; Kozanecki, Witold; Legendre, M; London, G W; Mayer, B; Schott, G; Vasseur, G; Yéche, C; Zito, M; Purohit, M V; Weidemann, A W; Wilson, J R; Yumiceva, F X; Aston, D; Bartoldus, R; Berger, N; Boyarski, A M; Buchmüller, O L; Claus, R; Convery, M R; Cristinziani, M; De Nardo, Gallieno; Dong, D; Dorfan, J; Dujmic, D; Dunwoodie, W M; Elsen, E E; Fan, S; Field, R C; Glanzman, T; Gowdy, S J; Hadig, T; Halyo, V; Hast, C; Hrynóva, T; Innes, W R; Kelsey, M H; Kim, P; Kocian, M L; Leith, D W G S; Libby, J; Luitz, S; Lüth, V; Lynch, H L; Marsiske, H; Messner, R; Müller, D R; O'Grady, C P; Ozcan, V E; Perazzo, A; Perl, M; Petrak, S; Ratcliff, B N; Roodman, A; Salnikov, A A; Schindler, R H; Schwiening, J; Simi, G; Snyder, A; Soha, A; Stelzer, J; Su, D; Sullivan, M K; Vavra, J; Wagner, S R; Weaver, M; Weinstein, A J R; Wisniewski, W J; Wittgen, M; Wright, D H; Yarritu, A K; Young, C C; Burchat, Patricia R; Edwards, A J; Meyer, T I; Petersen, B A; Roat, C; Ahmed, S; Alam, M S; Ernst, J A; Saeed, M A; Saleem, M; Wappler, F R; Bugg, W; Krishnamurthy, M; Spanier, S M; Eckmann, R; Kim, H; Ritchie, J L; Satpathy, A; Schwitters, R F; Izen, J M; Kitayama, I; Lou, X C; Ye, S; Bianchi, F; Bóna, M; Gallo, F; Gamba, D; Bosisio, L; Cartaro, C; Cossutti, F; Della Ricca, G; Dittongo, S; Grancagnolo, S; Lanceri, L; Poropat, P; Vuagnin, G; Panvini, R S; Banerjee, Sw; Brown, C M; Fortin, D; Jackson, P D; Kowalewski, R V; Roney, J M; Sobie, R J; Band, H R; Cheng, B; Dasu, S; Datta, M; Eichenbaum, A M; Graham, M; Hollar, J J; Johnson, J R; Kutter, P E; Li, H; Liu, R; Mihályi, A; Mohapatra, A K; Pan, Y; Prepost, R; Tan, P; Von Wimmersperg-Töller, J H; Wu, J; Wu, S L; Yu, Z; Greene, M G; Neal, H

    2004-01-01

    A preliminary measurement of the branching fraction of the tau- -> 3h-2h+nu decay (h= pi, K$) with the BaBar detector is found to be {8.52 +/- 0.09 +/- 0.40} x 10E-4, where the first error is statistical and the second is systematic. The data show evidence that the rho resonance plays a strong role in the decay of the tau lepton to five charged hadrons.

  11. Determination of the delta(2H/1H)of Water: RSIL Lab Code 1574

    Revesz, Kinga; Coplen, Tyler B.

    2008-01-01

    Reston Stable Isotope Laboratory (RSIL) lab code 1574 describes a method used to determine the relative hydrogen isotope-ratio delta(2H,1H), abbreviated hereafter as d2H of water. The d2H measurement of water also is a component of the National Water Quality Laboratory (NWQL) schedules 1142 and 1172. The water is collected unfiltered in a 60-mL glass bottle and capped with a Polyseal cap. In the laboratory, the water sample is equilibrated with gaseous hydrogen using a platinum catalyst (Horita, 1988; Horita and others, 1989; Coplen and others, 1991). The reaction for the exchange of one hydrogen atom is shown in equation 1.

  12. The nuclear reaction n + 3He -> 1H + 3H as proximity reaction

    The present thesis tries to give by means of the nuclear reaction n + 3He -> 1H + 3H as proximity reaction on the three-particle system 3He + 9Be -> 1H + 3H + 8Be an experimental verification to the second term of a multiple scattering series. The study of these rescattering effects is of great interest for the present theory of the final-state interaction. At three incident energies (7.08 MeV, 8.98 MeV, and 6.37 MeV) to detector telescopes identify the exit channel of the three-particle system in list-mode coincidence experiments according to protons and tritons. Peaks on the kinematical curves occur. The detailed study of their kinematic behaviour allows to exclude the inconcurrence to the proximity reaction lying cascade decays via intermediate states in 4He, 9B, and 11B. Regarding the Coulomb interaction the experimental results can be also explained in the sense of the classical kinematics by the proximity model. (orig.)

  13. Characterization Results for the 2014 HTF 3H & 2H Evaporator Overhead Samples

    Washington, A. [Savannah River Site (SRS), Aiken, SC (United States)

    2015-05-11

    This report tabulates the radiochemical analysis of the 3H and 2H evaporator overhead samples for 137Cs, 90Sr, and 129I to meet the requirements in the Effluent Treatment Project (ETP) Waste Acceptance Criteria (WAC) (rev. 6). This report identifies the sample receipt date, preparation method, and analysis performed in the accumulation of the listed values. All data was found to be within the ETP WAC (rev. 6) specification for the Waste Water Collection Tanks (WWCT).

  14. NMR resonance splitting of urea in stretched hydrogels: proton exchange and (1)H/(2)H isotopologues.

    Kuchel, Philip W; Naumann, Christoph; Chapman, Bogdan E; Shishmarev, Dmitry; Håkansson, Pär; Bacskay, George; Hush, Noel S

    2014-10-01

    Urea at ∼12 M in concentrated gelatin gel, that was stretched, gave (1)H and (2)H NMR spectral splitting patterns that varied in a predictable way with changes in the relative proportions of (1)H2O and (2)H2O in the medium. This required consideration of the combinatorics of the two amide groups in urea that have a total of four protonation/deuteration sites giving rise to 16 different isotopologues, if all the atoms were separately identifiable. The rate constant that characterized the exchange of the protons with water was estimated by back-transformation analysis of 2D-EXSY spectra. There was no (1)H NMR spectral evidence that the chiral gelatin medium had caused in-equivalence in the protons bonded to each amide nitrogen atom. The spectral splitting patterns in (1)H and (2)H NMR spectra were accounted for by intra-molecular scalar and dipolar interactions, and quadrupolar interactions with the electric field gradients of the gelatin matrix, respectively. PMID:25241007

  15. 1H and 2H NMR study in paramagnetic solutions of Eu3+ nitrate

    The dependence of the spin-lattice rate(1/T1) of 1H and 2H nuclei for the 2.1 T magnetic field of the concentration (from 0.1 to 2.75 mol) of Eu3+ paramagnetic ions in the range from 263 K to 373 K is presented . Also the NMRD profield for the frecuency range from 0.1 to 500 Mhz is showed

  16. An exclusive cross section of reaction 3H(p,pn)n1H in diffraction approximation

    A theoretical analysis in diffraction approach of full triton breakup process (3H → p+2n) at scattering of protons with energy 72 MeV is performed. An estimation of cross section magnitude of three particle breakup of 3H nucleus is carried out in order to compare with reaction cross section 3H(p,pn)2H. The comparison with experimental data is done

  17. Total photoabsorption cross sections for 1H, 2H and 3He from 200 to 800 MeV

    The total photoabsorption cross sections for 1H, 2H and 3He have been measured for incident photon energies ranging from 200 to 800 MeV. The results show clearly the changes in the nucleon resonances in going from 1H to 3He. In particular, for the D13 region the behaviour for 3He is intermediate between that for 1H, 2H and heavier nuclei. (author)

  18. 2H and 13C tracer studies of ethanol metabolism by Fourier transform 13C[2H, 1H] NMR difference spectroscopy

    A novel form of NMR difference spectroscopy has been developed to monitor low levels of deuterium incorporation in steroids resulting from ethanol metabolism. Ethanol specifically labeled with 13C and/or 2H was administered to bile fistula rats, and bile acids were collected, derivatized and separated. Subtracting 13C [1H] spectra from 13C[2H,1H] spectra of such samples, where the brackets imply complete noise decoupling of the indicated nuclei, results in difference spectra. These spectra display 13C resonances only from 13C spins which are J-coupled to 2H spins. Particular sites and extents of 2H incorporation along the steroid skeletons could thus be evaluated and compared with GC-MS analysis. A practical lower limit of approximately 20 nanomoles of 13C--2H couples could be observed using this technique, through use of sample microcells, quadrature detection and long-term signal averaging

  19. 1H, 1H, 2H, 2H-Perfluoroalkyl-Functionalization of Ni(II), Pd(II) and Pt(II) Mono- and Diphosphine Complexes : minimizing the Electronic Consequences for the Metal Center

    Koten, G. van; Wolf, E. de; Mens, A.J.M.; Gijzeman, O.L.J.; Lenthe, J.H. van; Jenneskens, L.W.; Deelman, B.J.

    2003-01-01

    A series of fluorous derivatives of group 10 complexes MCl2(dppe) and [M(dppe)2](BF4)2 (M = Ni, Pd or Pt; dppe = 1,2-bis(diphenylphosphino)ethane) and cis-PtCl2(PPh3)2 was synthesized. The influence of para-(1H,1H,2H,2H-perfluoroalkyl)dimethylsilyl-functionalization of the phosphine phenyl groups of

  20. Rapid solid-state NMR of deuterated proteins by interleaved cross-polarization from 1H and 2H nuclei

    Bjerring, Morten; Paaske, Berit; Oschkinat, Hartmut; Akbey, Ümit; Nielsen, Niels Chr.

    2012-01-01

    We present a novel sampling strategy, interleaving acquisition of multiple NMR spectra by exploiting initial polarization subsequently from 1H and 2H spins, taking advantage of their different T1 relaxation times. Different 1H- and 2H-polarization based spectra are in this way simultaneously recorded improving either information content or sensitivity by adding spectra. The so-called Relaxation-optimized Acquisition of Proton Interleaved with Deuterium (RAPID) 1H → 13C/ 2H → 13C CP/MAS multiple-acquisition method is demonstrated by 1D and 2D experiments using a uniformly 2H, 15N, 13C-labeled α-spectrin SH3 domain sample with all or 30% back-exchanged labile 2H to 1H. It is demonstrated how 1D 13C CP/MAS or 2D 13C- 13C correlation spectra initialized with polarization from either 1H or 2H may be recorded simultaneously with flexibility to be added or used individually for spectral editing. It is also shown how 2D 13C- 13C correlation spectra may be recorded interleaved with 2H- 13C correlation spectra to obtain 13C- 13C correlations along with information about dynamics from 2H sideband patterns.

  1. Hydrochemistry and 18O/16O and 2H/1H Ratios of Ugandan Waters

    Gebremichael, M. G.; Jasechko, S.

    2013-12-01

    Today, 70% of the 35 million people living in Uganda have access to an improved water source, ranking Uganda 148 out of 179 nations reporting in 2010 (Millennium Development Goals Indicators). 80% of Ugandans rely on groundwater as their primary drinking water source, collecting at springs or from shallow wells. Similarly, 80% of Ugandans rely upon agriculture - usually rain fed - as their primary income source. Despite lack of access to protected water sources faced by 10 million Ugandans, and the importance of the blue economy to Uganda's continued development, a country-wide investigation of the chemistry and the stable oxygen and hydrogen isotope compositions of waters has yet to be completed. Here we present 250 analyses of 18O/16O, 2H/1H and dissolved ion concentrations of Ugandan lakes, rivers, groundwaters and springs collected during July, 2013. We use the new data to characterize regional scale groundwater recharge sources, advection pathways and interactions with surface waters. Large lakes - Albert, Edward and Victoria - show increases in 18O/16O and 2H/1H ratios consistent with open water evaporation, and are shown to be distinct from nearby groundwaters, suggesting minimal recharge from large lakes to the subsurface. Salinities of eastern Ugandan groundwaters are elevated relative to samples collected from the central and western regions, suggesting that longer groundwater residence times and enhanced water-rock interactions characterize these waters. Springs from western Uganda show a shift in 18O/16O to higher values as a result of hydrothermal water-rock exchanges. Dissolved ion and noble gas concentrations show potential for use in assessing geothermal energy resources, perhaps aiding the Ugandan Ministry for Energy, Minerals and Development to meet their goal of increasing renewable energy from 4% (current) to 61% of total use by 2017 (Nyakabwa-Atwoki, 2013). Millennium Development Goals Indicators. mdgs.un.org/unsd/mdg/data.aspx Nyakabwa

  2. Ab initio study of {sup 2}H(d,{gamma}){sup 4}He, {sup 2}H(d,p){sup 3}H, and {sup 2}H(d,n){sup 4}He reactions and the tensor force

    Arai, K.; Aoyama, S.; Suzuki, Y.; Descouvemont, P.; Baye, D. [Division of General Education, Nagaoka National College of Technology, 888 Nishikatakai, Nagaoka, Niigata, 940-8532 (Japan); Center for Academic Information Service, Niigata University, Niigata 950-2181 (Japan); Department of Physics, Niigata University, Niigata 950-2181, Japan and RIKEN Nishina Center, Wako 351-0198 (Japan); Physique Nucleaire Theorique et Physique Mathematique, C.P.229, Universite Libre de Bruxelles, B 1050 Brussels (Belgium); Physique Quantique, CP165/82, Universite Libre de Bruxelles, B-1050 Brussels (Belgium)

    2012-11-12

    The {sup 2}H(d,p){sup 3}H, {sup 2}H(d,n){sup 3}He, and {sup 2}H(d,{gamma}){sup 4}He reactions at low energies are studied with realistic nucleon-nucleon interactions in an ab initio approach. The obtained astrophysical S-factors are all in very good agreement with experiment. The most important channels for both transfer and radiative capture are all found to dominate thanks to the tensor force.

  3. Preparation of 1[2-3H] (2-hydroxy-3-methoxypropyl)-2-nitro-1H-imidazole

    The synthesis of tritium-labelled misonidazole (3H-MISO) via the NaB3H4 reduction of 1-(3-methoxy-2-oxopropyl)-2-nitro-1H-imidazole is described. The obtained product is treated with silica-gel column, distillation and Sep-Pak C18 column. HPLC shows that the chemical purity of the product is more than 99.9% and its radiochemical purity is more than 97%. The specific activity of the product is 16.05 TBq/mol, as determined by HPLC and liquid scintillation counting

  4. Trojan Horse particle invariance for 2H(d,p)3H reaction: a detailed study

    Pizzone R.G.; Spitaleri C.; Bertulani C.A.; Mukhamedzhanov A.M.; Blokhintsev L.; La Cognata M.; Lamia L.; Rinollo A.; Spartá R.; Tumino A.

    2014-01-01

    In the last decades the Trojan Horse method has played a crucial role for the measurement of several charged particle induced reactions cross sections of astrophysical interest. To better understand its cornerstones and its applications to physical cases many tests were performed to verify all its properties and the possible future perspectives. The Trojan Horse nucleus invariance for the binary d(d,p)t reaction was therefore tested using the quasi free 2H(6Li, pt)4He and 2H(3He,pt)H reaction...

  5. The evaluation of 2H(n,2n)1H reaction cross section

    2H(n,2n)p reaction cross section is useful to nuclear power development. All the experimental data of 2H(n,2n)p reaction until 1990 were collected. The original data and errors of all the experiments were analysed and fitted on computer MICRO-VAX-II with orthogonal polynomial. The recommended 2H(n,2n) cross section are presented

  6. Controls on compound specific 2H/1H of leaf waxes along a North American monsoonal transect

    Berke, M. A.; Tipple, B. J.; Hambach, B.; Ehleringer, J. R.

    2013-12-01

    The use of hydrogen isotope ratios of sedimentary n-alkanes from leaf waxes has become an important method for the reconstruction of paleohydrologic conditions. Ideally, the relationship between lipid 2H/1H values and source water is one-to-one. But the extent to which the 2H/1H values are altered between initial source water and lipid 2H/1H values varies by plant type and environment. Additionally, these variables may be confounded by use of varied source waters by plants in the same ecosystem. Here, we use a transect study across the arid southwestern landscape of the United States, which is heavily influenced by the North American Monsoon, to study the variability in 2H/1H values of leaf waxes in co-occurring plants from Tucson, Arizona to Salt Lake City, Utah. Perennials, including rabbit brush (Chrysothamnus nauseosus), sagebrush (Artemisia tridentata), and gambel oak (Quercus gambelii) and an annual plant, sunflower (Helianthus annuus), were chosen for their wide geographic distribution along the entire transect. Our results indicate that n-alkane distribution for each plant was similar and generally showed no relationship to environmental variables (elevation, mean annual precipitation, latitude, and temperature). However, we find evidence of n-alkane 2H/1H value relating to transect latitude, a relationship that is weaker for all samples combined than the strong individual correlation for each plant species. Further, these 2H/1H values suggest that not all plants in the monsoon region utilize monsoon-delivered precipitation. These results imply an adaptation to discontinuous spatial coverage and amount of monsoonal precipitation and suggest care must be taken when assuming consistent source water for different plants, particularly in regions with highly seasonal precipitation delivery.

  7. On the formation of cyclopentadiene in the C3H5˙ + C2H2 reaction

    Bouwman, J.; Bodi, A.; Oomens, J.; Hemberger, P.

    2015-01-01

    The reaction between the allyl radical (C3H5˙) and acetylene (C2H2) in a heated microtubular reactor has been studied at the VUV beamline of the Swiss Light Source. The reaction products are sampled from the reactor and identified by their photoion mass-selected threshold photoelectron spectra (ms-TPES) by means of imaging photoelectron photoion coincidence spectroscopy. Cyclopentadiene is identified as the sole reaction product by comparison of the measured photoelectron spectrum with that o...

  8. Regioselective synthesis of (E)-2-[2H or 3H]-5-succinimido-4-oxo-pent-2-enoic acid

    The synthesis of highly enriched C-2 deuteriated and tritiated (E)-5-succinimido-4-oxo-pent-2-enoic acid for use in enzymatic reduction is described. The starting materials 3-methoxycarbonyl-[3-2H]propionyl chloride and 3-methoxycarbonyl-[3-3H]propionyl chloride were prepared in high yield by regioselective deuteriation or tritiation of monomethyl succinate. The synthetic route involved regioselective bromination of 5-succinimidolaevulinic acid followed by dehydrobromination. (author)

  9. Trojan Horse particle invariance for 2H(d,p3H reaction: a detailed study

    Pizzone R.G.

    2014-03-01

    Full Text Available In the last decades the Trojan Horse method has played a crucial role for the measurement of several charged particle induced reactions cross sections of astrophysical interest. To better understand its cornerstones and its applications to physical cases many tests were performed to verify all its properties and the possible future perspectives. The Trojan Horse nucleus invariance for the binary d(d,pt reaction was therefore tested using the quasi free 2H(6Li, pt4He and 2H(3He,ptH reactions after 6Li and 3He break-up, respectively. The astrophysical S(E-factor for the d(d,pt binary process was then extracted in the framework of the Plane Wave Approximation applied to the two different break-up schemes. The obtained results are compared with direct data as well as with previous indirect investigations. The very good agreement confirms the applicability of the plane wave approximation and suggests the independence of binary indirect cross section on the chosen Trojan Horse nucleus also for the present case.

  10. Trojan Horse particle invariance for 2H(d,p)3H reaction: a detailed study

    Pizzone, R. G.; Spitaleri, C.; Bertulani, C. A.; Mukhamedzhanov, A. M.; Blokhintsev, L.; La Cognata, M.; Lamia, L.; Rinollo, A.; Spartá, R.; Tumino, A.

    2014-03-01

    In the last decades the Trojan Horse method has played a crucial role for the measurement of several charged particle induced reactions cross sections of astrophysical interest. To better understand its cornerstones and its applications to physical cases many tests were performed to verify all its properties and the possible future perspectives. The Trojan Horse nucleus invariance for the binary d(d,p)t reaction was therefore tested using the quasi free 2H(6Li, pt)4He and 2H(3He,pt)H reactions after 6Li and 3He break-up, respectively. The astrophysical S(E)-factor for the d(d,p)t binary process was then extracted in the framework of the Plane Wave Approximation applied to the two different break-up schemes. The obtained results are compared with direct data as well as with previous indirect investigations. The very good agreement confirms the applicability of the plane wave approximation and suggests the independence of binary indirect cross section on the chosen Trojan Horse nucleus also for the present case.

  11. A NOTE ON THE CONSTRUCTION OF SYMPLECTIC SCHEMES FOR SPLITABLE HAMILTONIAN H = H(1) + H(2) + H(3)

    Yifa Tang

    2002-01-01

    In this note, we will give a proof for the uniqueness of 4th-order time-reversible sym-plectic difference schemes of 13th-fold compositions of phase flows φtH(1), t tφH(2), φH(3) withdifferent temporal parameters for splitable hamiltonian H - H(1) + H(2) + H(3).

  12. Generalised Permutation Branes on a product of cosets $G_{k_1}/H\\times G_{k_2}/H$

    Sarkissian, Gor

    2006-01-01

    We study the modifications of the generalized permutation branes defined in hep-th/0509153, which are required to give rise to the non-factorizable branes on a product of cosets $G_{k_1}/H\\times G_{k_2}/H$. We find that for $k_1\

  13. Measurement of the 2H(d ,p ) 3H reaction at astrophysical energies via the Trojan-horse method

    Li, Chengbo; Wen, Qungang; Fu, Yuanyong; Zhou, Jing; Zhou, Shuhua; Meng, Qiuying; Spitaleri, C.; Tumino, A.; Pizzone, R. G.; Lamia, L.

    2015-08-01

    The study of the 2H(d ,p ) 3H reaction is very important for the nucleosynthesis in both the standard Big Bang and stellar evolution, as well as for the future fusion reactor's planning of energy production. The 2H(d ,p ) 3H bare nucleus astrophysical S (E ) factor has been measured indirectly at energies from about 400 keV down to several keV by means of the Trojan-horse method applied to the quasifree process 2H(6Li ,p t ) 4He induced at a lithium beam energy of 9.5 MeV, which is closer to the zero-quasifree-energy point. An accurate analysis leads to the determination of the Sbare(0 ) =56.7 ±2.0 keV b and of the corresponding electron screening potential Ue=13.2 ±4.3 eV. In addition, this work gives an updated test for the Trojan-horse nucleus invariance by comparing with previous indirect investigations using the 3He=(d +p ) breakup.

  14. First results of the isotopic study (18O, 2H, 3H) of the Douala Quaternary aquifer (Cameroon)

    The Quaternary sandy aquifer of the Douala sedimentary basin generally shows homogeneous isotopic abundances (18O, 2H, 3H) of water sampled at different depths.The large majority of these samples indicated a direct and fast infiltration of precipitation, without significant evaporation. This homogeneity can moreover be accentuated under the pumping effects, connecting various levels of the multilayer aquifer. These results show that pollution from the surface can quickly reach the deeper layers, and seems to corroborate those obtained on the basis of field measurements and chemical analyses. (author)

  15. First results of the isotopic study (18O, 2H, 3H) of the Douala Quaternary aquifer (Cameroon)

    The quaternary sandy aquifer of the Douala sedimentary basin generally indicates homogeneity in isotopic abundance (18O, 2H, 3H) of water sampled at different depths. The large majority of these samples indicated a direct and fast infiltration of the precipitations, without significant evaporation. This homogeneity can moreover be accentuated under the pumping effects, putting in communication various levels of the multilayer aquifer. These results show that pollution from the surface can quickly reach the deeper layers, and seems to corroborate those obtained on the basis of field measurements and chemical analyses. (author)

  16. Experimental studies of collisions of excited Li(4p) atoms with C2H4, C2H6, C3H8 and theoretical interpretation of the Li-C2H4 system

    Collisions of excited Li(4p) states with C2H4, C2H6 and C3H8 are studied experimentally using far-wing scattering state spectroscopy techniques. High-level ab initio quantum mechanical studies of the Li-C2H4 system are conducted to explain the results of the experiment for this system. The recent and present works indicate that knowledge of the internal structure of the perturber (C2H4, C2H6 and C3H8) is essential to fully understand the interaction between the metal and the hydrocarbon molecules. The ab initio calculation shows that the Li(4d) (with little probability under the experimental conditions) and the Li(4p) can be formed directly through the laser pumping. It also shows that the Li(4s) and Li(3d) states can be formed through an electronic diabatic coupling involving a radiationless process. However, the Li(3p), Li(3s) and Li(2p) states can only be formed through a secondary diabatic coupling which is a much less probable process than the primary one. The calculation limited to two C2v sections of the potential energy surfaces (PESs) shows peculiar multi-state crossings that we have never seen in other lithium complexes we studied

  17. 5-[4-(1H-Imidazol-1-ylphenyl]-2H-tetrazole dihydrate

    Yan-Hua Zhang

    2011-06-01

    Full Text Available In the title compound, C10H8N6·2H2O, the central aromatic ring makes dihedral angles of 23.59 (15 and 16.99 (16° with the terminal imidazole and tetrazole rings, respectively, which are themselves almost coplanar [dihedral angle = 6.61 (18°]. Two H atoms of the two water molecules are half occupied. In the crystal packing, weak intermolecular O—H...N, O—H...O and N—H...N hydrogen bonds and π–π stacking interactions [centroid–centroid distances of 3.73 (4 Å between benzene rings and 3.66 (3 Å between imidazole and tetrazole rings] are observed.

  18. Background considerations for the 2H(7Be,3H)6Be experimental data II: Three-body continuum

    Chae, K. Y.; Guimarães, V.

    2015-11-01

    The present article reports second background considerations for the experimentally obtained 2H(7Be,3H)6Be differential cross sections. The one-neutron transfer reaction was measured in inverse kinematics by using radioactive 7Be ( t 1/2 = 53.2 days) beams at the Holifield Radioactive Ion Beam Facility of the Oak Ridge National Laboratory in 2004 in order to search for the resonances in the unbound 6Be nucleus. Resonances in this nucleus would affect the 3He(3He,2 p)4He reaction rate of the proton-proton chain occurring in stars such as our sun. The result shows, however, that the direct transfer to 6Be resonances is not particularly strong compared to other reaction channels that can produce tritons in the exit channels. The goals of the present work is to better understand the cross section data from transfer reaction measurements by adopting background considerations using the three-body continuum.

  19. 1H MAS, 13C CP/MAS, and 2H NMR spectra studies of piperidinium p-chlorobenzoate

    Anomalous H/D isotope effects were detected in the 1H MAS NMR spectra of piperidinium p-chlorobenzoate (C5H10NH 2+⋅ ClC6H4COO − ) upon deuterium substitution of hydrogen atoms which form two kinds of N-H⋯O H-bonds in the crystal; in contrast to these spectra, only slight chemical shifts were recorded in 13C CP/MAS NMR spectra. 2H NMR spectrum of the deuterated sample show quadrupole coupling constants of 148 and 108 kHz, and reveal that there are a few motions contributing to the electric-field modulation of the 2H nucleus. The 1H MAS NMR spectra of piperidinium p-chlrobenzoate-d16 (C5D10ND 2+⋅ ClC6D4COO − ) and -d14 (C5D10NH 2+⋅ ClC6D4COO − ) revealed that the change in the envelope is caused by chemical shifts of each signal upon deuteration. Calculations based on the density-functional-theory showed that the N-H distance along the crystallographic a-axis mainly contributes to the anomalous isotope effects on 1H MAS NMR envelopes.

  20. Geostatistical Analysis of Spatial Isotope (δ18O, δ2H and 3H) Variability of Groundwater Across Morocco

    Environmental isotopes are increasingly being used for a variety of applications in the fields of the Earth's water cycle and climate change. This paper reports the first national level survey of δ18O, δ2H, 3H and 14C in groundwater across Morocco, including the analysis of the spatial distribution of stable (δ18O and δ2H) and radioactive (tritium and carbon-14) isotopes used to assess eleven groundwater basins distributed across Morocco. The interpolations were carried out using ESRI ArcGIS 9.2 with spatial analyst extension. The methods used are ordinary kriging inverse distance weighting (IDW). The maps showing the spatial variability of tritium and radiocarbon in the basins are used to visualize the presence of modern and old groundwater, while the stable isotope maps show that the age of groundwater, the type (shallow or deep groundwater), the distance of the basin from the sea (Atlantic and Mediterranean) and the altitude are the main factors influencing the isotopic composition of groundwater. Those thematic maps will provide a valuable contribution for sustainable groundwater management of resources for drinking water supplies, agriculture and industry, which is a prime concern in countries dominated by arid and semiarid climates such as Morocco. (author)

  1. {sup 18}O, {sup 2}H and {sup 3}H isotopic composition of precipitation and shallow groundwater in Olkiluoto

    Hendriksson, N. [Geological Survey of Finland, Espoo (Finland); Karhu, J.; Niinikoski, P. [Univ. of Helsinki (Finland)

    2014-12-15

    The isotopic composition of oxygen and hydrogen in local precipitation is a key parameter in the modelling of local water circulation. This study was initiated in order to provide systematic monthly records of the isotope content of atmospheric precipitation in the Olkiluoto area and to establish the relation between local rainfall and newly formed groundwater. During January 2005 - December 2012, a total of 85 cumulative monthly rainfall samples and 68 shallow groundwater samples were collected and the isotopic composition of oxygen and hydrogen was recorded for all those samples. Tritium values are available for 79 precipitation and 65 groundwater samples. Based on the 8-year monitoring, the long-term weighted annual mean isotope values of precipitation and the mean values of shallow groundwater are -11.59 per mille and -11.27 per mille for δ{sup 18}O, - 82.3 per mille and -80.3 per mille for δ{sup 2}H and 9.8 and 9.1 TU for tritium, respectively. Based on these data, the mean stable isotope ratios of groundwater represent the long-term mean annual isotopic composition of local precipitation. The precipitation data were used to establish the local meteoric water line (LMWL) for the Olkiluoto area. The line is formulated as: δ{sup 2}H = 7.45 star δ{sup 18}O + 3.82. The isotope time series reveal a change in time. The increasing trend for the δ{sup 18}O and δ{sup 2}H values may be related to climatic variability while the gradual decline observed in the {sup 3}H data is attributed to the still continuing decrease in atmospheric {sup 3}H activity in the northern hemisphere. The systematic seasonal and long-term tritium trends suggest that any potential ground-level tritium release from the Olkiluoto nuclear power plants is insignificant. The d-excess values of Olkiluoto precipitation during the summer period indicated that a notable amount of re-cycled Baltic Sea water may have contributed to precipitation in the Finnish southern coast. Preliminary estimates

  2. Structural, vibrational and DFT studies on 2-chloro-1H-isoindole-1,3(2H)-dione and 2-methyl-1H-isoindole-1,3(2H)-dione

    Arjunan, V.; Saravanan, I.; Ravindran, P.; Mohan, S.

    2009-10-01

    The Fourier transform infrared (FTIR) and FT-Raman spectra of 2-chloro-1H-isoindole-1,3(2H)-dione and 2-methyl-1H-isoindole-1,3(2H)-dione have been measured in the range of 4000-400 and 4000-100 cm -1, respectively. Complete vibrational assignment and analysis of the fundamental modes of the compounds were performed using the observed FTIR and FT-Raman data. The geometry was optimised without any symmetry constraints using the DFT/B3LYP method with 6-31G(d,p) and 6-311++G(d,p) basis sets. The vibrational frequencies determined experimentally are compared with those obtained theoretically from DFT gradient calculations employing the B3LYP/6-31G(d,p) and B3LYP/6-311++G(d,p) methods for the optimised geometry of the compounds. The structural parameters and normal modes of vibration obtained from DFT method are in good agreement with the experimental data. The force fields obtained from DFT method were utilised and the potential energy distributions of all the fundamental vibrations of the compounds were calculated.

  3. Responsive Copolymer Brushes of Poly[(2-(Methacryloyloxy)Ethyl) Trimethylammonium Chloride] (PMETAC) and Poly((1) H,(1) H,(2) H,(2) H-Perfluorodecyl acrylate) (PPFDA) to Modulate Surface Wetting Properties.

    Politakos, Nikolaos; Azinas, Stavros; Moya, Sergio Enrique

    2016-04-01

    Polymer brushes have a large potential for controlling properties such as surface lubrication or wetting through facile functionalization. Polymer chemistry, chain density, and length impact on the wetting properties of brushes. This study explores the use of diblock copolymer brushes with different block length and spatial arrangement of the blocks to tune surface wettability. Block copolymer brushes of the polyelectrolyte [2-(methacryloyloxy)ethyl] trimethylammonium chloride (PMETAC) with a contact angle of 17° and a hydrophobic block of (1) H, (1) H, (2) H, (2) H-perfluorodecyl Acrylate (PPFDA) with a contact angle of 130° are synthesized by RAFT polymerization. By changing the sequence of polymerization either block is synthesized as top or bottom block. By varying the concentration of initiator the length of the blocks is varied. Contact angle values with intermediate values between 17° and 130° are measured. In addition, by changing solvent pH and in presence of a different salt the contact angle of the copolymer brushes can be fine tuned. Brushes are characterized by atomic force microscopy, Raman confocal microscopy, and X-ray photoelectron spectroscopy. PMID:26872001

  4. Energetic derivatives of 5-(5-amino-2H-1,2,3-triazol-4-yl)-1H-tetrazole.

    Izsák, Dániel; Klapötke, Thomas M; Pflüger, Carolin

    2015-10-21

    This study presents the preparation of the novel nitrogen-rich compound 5-(5-amino-2H-1,2,3-triazol-4-yl)-1H-tetrazole (5) from commercially available chemicals in a five step synthesis. The more energetic derivatives with azido (6) and nitro (7) groups, as well as a diazene bridge (8) were also successfully prepared. The energetic compounds were comprehensively characterized by various means, including vibrational (IR, Raman) and multinuclear ((1)H, (13)C, (14)N, (15)N) NMR spectroscopy, mass spectrometry and differential thermal analysis. The sensitivities towards important outer stimuli (impact, friction, electrostatic discharge) were determined according to BAM standards. The enthalpies of formation were calculated on the CBS-4M level of theory, revealing highly endothermic values, and were utilized to calculate the detonation parameters using EPXLO5 (6.02). PMID:26361356

  5. Solvent 1H/2H isotopic effects in the reaction of the L-Tyrosine oxidation catalyzed by Tyrosinase

    Tyrosinase is well known catalyst in the oxidation of L-Tyrosine to L-DOPA and following oxidation of L-DOPA to dopachinone. The aim of communication is to present the results of studies on the solvent isotopic effects (SIE) in the above reactions for the 1H/2H in the 3',5' and 2',6' substituted tyrosine. Obtained dependence of the reaction rate on the substrate concentration were applied for optimization of the kinetic parameters, kcat and kcat/Km, in the Michaelis-Menten equation. As a result - better understanding of the L-DOPA creation can be achieved

  6. 2H,3H-decafluoropentane-based nanodroplets: new perspectives for oxygen delivery to hypoxic cutaneous tissues.

    Mauro Prato

    Full Text Available Perfluoropentane (PFP-based oxygen-loaded nanobubbles (OLNBs were previously proposed as adjuvant therapeutic tools for pathologies of different etiology sharing hypoxia as a common feature, including cancer, infection, and autoimmunity. Here we introduce a new platform of oxygen nanocarriers, based on 2H,3H-decafluoropentane (DFP as core fluorocarbon. These new nanocarriers have been named oxygen-loaded nanodroplets (OLNDs since DFP is liquid at body temperature, unlike gaseous PFP. Dextran-shelled OLNDs, available either in liquid or gel formulations, display spherical morphology, ~600 nm diameters, anionic charge, good oxygen carrying capacity, and no toxic effects on human keratinocytes after cell internalization. In vitro OLNDs result more effective in releasing oxygen to hypoxic environments than former OLNBs, as demonstrated by analysis through oxymetry. In vivo, OLNDs effectively enhance oxy-hemoglobin levels, as emerged from investigation by photoacoustic imaging. Interestingly, ultrasound (US treatment further improves transdermal oxygen release from OLNDs. Taken together, these data suggest that US-activated, DFP-based OLNDs might be innovative, suitable and cost-effective devices to topically treat hypoxia-associated pathologies of the cutaneous tissues.

  7. 2H,3H-decafluoropentane-based nanodroplets: new perspectives for oxygen delivery to hypoxic cutaneous tissues.

    Prato, Mauro; Magnetto, Chiara; Jose, Jithin; Khadjavi, Amina; Cavallo, Federica; Quaglino, Elena; Panariti, Alice; Rivolta, Ilaria; Benintende, Emilio; Varetto, Gianfranco; Argenziano, Monica; Troia, Adriano; Cavalli, Roberta; Guiot, Caterina

    2015-01-01

    Perfluoropentane (PFP)-based oxygen-loaded nanobubbles (OLNBs) were previously proposed as adjuvant therapeutic tools for pathologies of different etiology sharing hypoxia as a common feature, including cancer, infection, and autoimmunity. Here we introduce a new platform of oxygen nanocarriers, based on 2H,3H-decafluoropentane (DFP) as core fluorocarbon. These new nanocarriers have been named oxygen-loaded nanodroplets (OLNDs) since DFP is liquid at body temperature, unlike gaseous PFP. Dextran-shelled OLNDs, available either in liquid or gel formulations, display spherical morphology, ~600 nm diameters, anionic charge, good oxygen carrying capacity, and no toxic effects on human keratinocytes after cell internalization. In vitro OLNDs result more effective in releasing oxygen to hypoxic environments than former OLNBs, as demonstrated by analysis through oxymetry. In vivo, OLNDs effectively enhance oxy-hemoglobin levels, as emerged from investigation by photoacoustic imaging. Interestingly, ultrasound (US) treatment further improves transdermal oxygen release from OLNDs. Taken together, these data suggest that US-activated, DFP-based OLNDs might be innovative, suitable and cost-effective devices to topically treat hypoxia-associated pathologies of the cutaneous tissues. PMID:25781463

  8. 40 CFR 721.9078 - 6-Methoxy-1H-benz[de]isoquinoline-2 [3H]-dione derivative (generic).

    2010-07-01

    ... 40 Protection of Environment 30 2010-07-01 2010-07-01 false 6-Methoxy-1H-benz isoquinoline-2... New Uses for Specific Chemical Substances § 721.9078 6-Methoxy-1H-benz isoquinoline-2 -dione... substance identified generically as 6-methoxy-1H-benz isoquinoline-2 -dione derivative (PMN P-00-1205)...

  9. Equilibrium 2H/ 1H fractionations in organic molecules. II: Linear alkanes, alkenes, ketones, carboxylic acids, esters, alcohols and ethers

    Wang, Ying; Sessions, Alex L.; Nielsen, Robert J.; Goddard, William A., III

    2009-12-01

    Equilibrium 2H/ 1H fractionation factors (α eq) for various H positions in alkanes, alkenes, ketones, carboxylic acids, esters, alcohols, and ethers were calculated between 0 and 100 °C using vibrational frequencies from ab initio QM calculations (B3LYP/6-311G**). Results were then corrected using a temperature-dependent linear calibration curve based on experimental data for H α in ketones ( Wang et al., 2009). The total uncertainty in reported α eq values is estimated at 10-20‰. The effects of functional groups were found to increase the value of α eq for H next to electron-donating groups, e.g. sbnd OR, sbnd OH or sbnd O(C dbnd O)R, and to decrease the value of α eq for H next to electron-withdrawing groups, e.g. sbnd (C dbnd O)R or sbnd (C dbnd O)OR. Smaller but significant functional group effects are also observed for H β and sometimes H γ. By summing over individual H positions, we estimate the equilibrium fractionation relative to water to be -90‰ to -70‰ for n-alkanes and around -100‰ for pristane and phytane. The temperature dependence of these fractionations is very weak between 0 and 100 °C. Our estimates of α eq agree well with field data for thermally mature hydrocarbons (δ 2H values between -80‰ and -110‰ relative to water). Therefore the observed δ 2H increase of individual hydrocarbons and the disappearance of the biosynthetic δ 2H offset between n-alkyl and linear isoprenoid lipids during maturation of organic matter can be confidently attributed to H exchange towards an equilibrium state. Our results also indicate that many n-alkyl lipids are biosynthesized with δ 2H values that are close to equilibrium with water. In these cases, constant down-core δ 2H values for n-alkyl lipids cannot be reliably used to infer a lack of isotopic exchange.

  10. Effect of salinity on 2H/1H fractionation in lipids from continuous cultures of the coccolithophorid Emiliania huxleyi

    Sachs, Julian P.; Maloney, Ashley E.; Gregersen, Josh; Paschall, Christopher

    2016-09-01

    Salinity and temperature dictate the buoyancy of seawater, and by extension, ocean circulation and heat transport. Yet there remain few widely applicable proxies for salinity with the precision necessary to infer all but the largest hydrographic variations in the past. In the last decade the hydrogen isotope composition (2H/1H or δ2H) of microalgal lipids has been shown to increase systematically with salinity, providing a foundation for its use as a paleosalinity proxy. Culture and field studies have indicated a wide range of sensitivities for this response, ranging from about 0.6-3.3‰ ppt-1 depending on the lipid, location and/or culturing conditions. Lacking in these studies has been the controlled conditions necessary to isolate the response to salinity while keeping all other growth parameters constant. Here we show that the hydrogen isotope composition of lipids in the marine coccolithophorid Emiliania huxleyi grown in chemostats increased by 1.6 ± 0.3‰ ppt-1 (p fractionation factors on salinity yielded slopes of 1.2-2.2‰ ppt-1. This sensitivity of δ2Halkenone to salinity is 45-71% of that previously reported for E. huxleyi, which can be attributed to the fact that previous experiments were performed with batch cultures in which growth rates and other parameters differed between salinity treatments. The underlying cause of this response to salinity remains unknown, but may result from changes in (1) the proportion of lipid hydrogen derived from NADPH versus water, (2) the proportion of lipid hydrogen derived from NADPH from Photosystem I versus the oxidative pentose phosphate pathway (and other metabolic sources), or (3) the δ2H value of intracellular water.

  11. A facile and convenient approach for the one-pot synthesis of 2,4(1H,3H)-quinazolinediones

    Mahnaz Sharafi-Kolkeshvandi; Farzad Nikpour

    2012-01-01

    A fast and efficient method is described for the one-pot synthesis of 2,4(1H,3H)-quinazolinediones by cyclization reaction of anthranilic acid derivatives with potassium cyanate and acetic acid in PEG.Good to high yields of the products obtain in short reaction times with simple work-up.

  12. Water - Isotope - Map (δ 18O, δ 2H, 3H) of Austria: Applications, Extremes and Trends

    Wyhlidal, Stefan; Kralik, Martin; Benischke, Ralf; Leis, Albrecht; Philippitsch, Rudolf

    2016-04-01

    The isotopic ratios of oxygen and hydrogen in water (2H/1H and 18O/16O) are important tools to characterise waters and their cycles. This starts in the atmosphere as rain or snow and continues in surface water and ends in shallow groundwater as well as in deep groundwater. Tritium formed by natural cosmic radiation in the upper atmosphere and in the last century by tests of thermonuclear bombs in the atmosphere, is characterised by its radioactive decay with a half-life of 12.32 years and is an ideal age-marker during the last 60 years. To determine the origin and mean age of waters in many projects concerning water supply, engineering and scientific projects in the last 45 years on more than 1,350 sites, more than 40,000 isotope measurements were performed in Austria. The median value of all sites of oxygen-18 is δ 18O -10.7 ‰ and for hydrogen-2 δ 2H -75 ‰. As the fractionation is mainly temperature dependent the lowest negative values are observed in winter precipitation (oxygen-18 as low as δ 18O -23 ‰) and in springs in the mountain regions (δ 18O -15.1 ‰). In contrast the highest values were observed in summer precipitation (up to δ 18O - 0.5 ‰) and in shallow lakes in the Seewinkel (up to δ 18O + 5 ‰). The isotopic ratios of the Austrian waters are also influenced by the origin of the evaporated water masses. Therefore the precipitation in the region south of the main Alpine crest (East-Tyrol, Carinthia and South-East Styria) is approximately 1 ‰ higher in δ 18O-values than sites at the same altitude in the northern part. This is most probably caused by the stronger influence of precipitation from the mediterranean area. The median value of all 1,120 sampling sites of decay corrected (2015) tritium measurements is 6.2 tritium units (TU). This is somewhat smaller than the median value of all precipitation stations with 7.2 TU. This can be explained by the fact that in most cases in groundwater the median value has been reduced by decay

  13. Effect of salinity on 2H/1H fractionation in lipids from continuous cultures of the coccolithophorid Emiliania huxleyi

    Sachs, Julian P.; Maloney, Ashley E.; Gregersen, Josh; Paschall, Christopher

    2016-09-01

    Salinity and temperature dictate the buoyancy of seawater, and by extension, ocean circulation and heat transport. Yet there remain few widely applicable proxies for salinity with the precision necessary to infer all but the largest hydrographic variations in the past. In the last decade the hydrogen isotope composition (2H/1H or δ2H) of microalgal lipids has been shown to increase systematically with salinity, providing a foundation for its use as a paleosalinity proxy. Culture and field studies have indicated a wide range of sensitivities for this response, ranging from about 0.6-3.3‰ ppt-1 depending on the lipid, location and/or culturing conditions. Lacking in these studies has been the controlled conditions necessary to isolate the response to salinity while keeping all other growth parameters constant. Here we show that the hydrogen isotope composition of lipids in the marine coccolithophorid Emiliania huxleyi grown in chemostats increased by 1.6 ± 0.3‰ ppt-1 (p < 0.05) in eight individual alkenones and by 2.0 ± 0.1‰ ppt-1 (p < 0.05) in three individual fatty acids over the salinity range 20-42 ppt. Hydrogen isotope ratios of phytol and the sterol 24-methyl-cholest-5,22-dien-3β-ol (brassicasterol) also increased with salinity but correlations were weaker than for the acetogenic lipids. For eight individual alkenones, linear regression analyses of the fractionation factors on salinity yielded slopes of 1.2-2.2‰ ppt-1. This sensitivity of δ2Halkenone to salinity is 45-71% of that previously reported for E. huxleyi, which can be attributed to the fact that previous experiments were performed with batch cultures in which growth rates and other parameters differed between salinity treatments. The underlying cause of this response to salinity remains unknown, but may result from changes in (1) the proportion of lipid hydrogen derived from NADPH versus water, (2) the proportion of lipid hydrogen derived from NADPH from Photosystem I versus the oxidative

  14. Observation of H-bond mediated 3hJH2H3coupling constants across Watson-Crick AU base pairs in RNA

    3hJH2H3trans-hydrogen bond scalar coupling constants have been observed for the first time in Watson-Crick AU base pairs in uniformly 15N-labeled RNA oligonucleotides using a new 2hJNN-HNN-E. COSY experiment. The experiment utilizes adenosine H2 (AH2) for original polarization and detection, while employing 2hJNNcouplings for coherence transfer across the hydrogen bonds (H-bonds). The H3 protons of uracil bases are unperturbed throughout the experiment so that these protons appear as passive spins in E. COSY patterns. 3hJH2H3coupling constants can therefore be accurately measured in the acquisition dimension from the displacement of the E. COSY multiplet components, which are separated by the relatively large 1JH3N3coupling constants in the indirect dimension of the two-dimensional experiment. The 3hJH2H3scalar coupling constants determined for AU base pairs in the two RNA hairpins examined here have been found to be positive and range in magnitude up to 1.8 Hz. Using a molecular fragment representation of an AU base pair, density functional theory/finite field perturbation theory (DFT/FPT) methods have been applied to attempt to predict the relative contributions of H-bond length and angular geometry to the magnitude of 3hJH2H3coupling constants. Although the DFT/FPT calculations did not reproduce the full range of magnitude observed experimentally for the 3hJH2H3coupling constants, the calculations do predict the correct sign and general trends in variation in size of these coupling constants. The calculations suggest that the magnitude of the coupling constants depends largely on H-bond length, but can also vary with differences in base pair geometry. The dependency of the 3hJH2H3coupling constant on H-bond strength and geometry makes it a new probe for defining base pairs in NMR studies of nucleic acids

  15. Updated evidences of the Trojan Horse particle invariance for $^2$H(d,p)$^3$H reaction

    Pizzone, R. G.; Spitaleri, C.(Dip. di Fisica e Astronomia, Univ. di Catania, via S. Sofia, Catania, Italy); Bertulani, C. A.; Mukhamedzhanov, A. M.; Blokhintsev, L.; M. La Cognata; Lamia, L; Rinollo, A.; Spartá, R.; A. Tumino

    2012-01-01

    The Trojan Horse nucleus invariance for the binary d(d,p)t reaction was tested using the quasi free $^2$H($^6$Li, pt)$^4$He and $^2$H($^3$He,pt)H reactions after $^6$Li and $^3$He break-up, respectively. The astrophysical S(E)-factor for the d(d,p)t binary process was then extracted in the framework of the Plane Wave Approximation applied to the two different break-up schemes. The obtained results are compared with direct data as well as with previous indirect investigations. The very good ag...

  16. Study of Leachate Contamination in Bantar Gebang Landfill to Its Shallow Groundwater using Natural Isotope Tracers of 18O, 2H and 3H

    E.R. Pujiindiyati

    2015-04-01

    Full Text Available Leaching from Bantar Gebang landfill, Jakarta’s main municipal landfill, especially from its two waste water treatment plants (plant A in zone-3 and plant B in Sumur Batu to underlying aquifer has been studied using isotope techniques. The study was based on the abundances of the heavier isotopes in water molocules namely 18O, 2H (deuterium and 3H (tritium. Because both water in the waste-water treatment plants and groundwater have undergone different independent physical processes, it was assumed that each water source has its own typical finger-print in term of the abundances of 18O, 2H (deuterium and 3H (tritium. Leachate from the two waste water treatment plants have higher 2H, 3H activities, and physical parameters (EC, TDS, and pH values than those of groundwater samples. Because of the age and size of the two waste water treatment plants are significantly different, it was also observed that the isotope contents of plant B, younger age and smaller size, was relatively lower in 2H values and 3H activities compared to those of plant A. These phenomena have been used to identify the leaching from waste-water treatment plants of Bantar Gebang landfill to the underlying aquifer. During the dry season, it was observed that 2H values in leachate were generally higher than those in rainy season. This result might be due to the extensive methane production in the treatment plants. Conversely, 18O-shifting in leachate from local meteoric line indicated that the leachate had experienced evaporation. Buried luminescent paints in the landfill were most likely the source of high tritium activity in leachate. Based on the samples collected from the study area (mostly from dug or bore wells, it was found that the underlying aquifer especially shallow groundwater has been contaminated up to as high as 33% with leachate

  17. Study of leachate contamination in Bantar Gebang landfill to its shallow groundwater using natural isotope tracers of 18O, 2H and 3H

    Leaching from Bantar Gebang landfill, Jakarta’s main municipal landfill, especially from its two waste water treatment plants (plant A in zone-3 and plant B in Sumur Batu) to underlying aquifer has been studied using isotope techniques. The study was based on the abundances of the heavier isotopes in water molecules namely 18O, 2H (deuterium) and 3H (tritium). Because both water in the waste-water treatment plants and groundwater have undergone different independent physical processes, it was assumed that each water source has its own typical finger-print in term of the abundances of 18O, 2H (deuterium) and 3H (tritium). Leachate from the two waste water treatment plants have higher 2H, 3H activities, and physical parameters (EC, TDS, and pH) values than those of groundwater samples. Because of the age and size of the two waste water treatment plants are significantly different, it was also observed that the isotope contents of plant B, younger age and smaller size, was relatively lower in 2H values and 3H activities compared to those of plant A. These phenomena have been used to identify the leaching from waste-water treatment plants of Bantar Gebang landfill to the underlying aquifer. During the dry season, it was observed that 2H values in leachate were generally higher than those in rainy season. This result might be due to the extensive methane production in the treatment plants. Conversely, 18O-shifting in leachate from local meteoric line indicated that the leachate had experienced evaporation. Buried luminescent paints in the landfill were most likely the source of high tritium activity in leachate. Based on the samples collected from the study area (mostly from dug or bore wells), it was found that the underlying aquifer especially shallow groundwater has been contaminated up to as high as 33% with leachate. (author)

  18. A first principle Comparative study of electronic and optical properties of 1H –MoS2 and 2H –MoS2

    First principle calculations of electronic and optical properties of monolayer MoS2, so called 1H –MoS2, is performed which has emerged as a new direct band gap semiconductor. Before calculations of the properties of 1H –MoS2, we have calculated structural parameters, electronic properties (electronic band structure and electronic density of states) and frequency dependent optical response (real and imaginary part of dielectric function, energy loss function, absorption and reflectance spectra) of 2H –MoS2 and compared with existing experimental results and found that our calculated results are in very good agreements with experimental results. To compare the dielectric functions of bulk (2H –MoS2) and monolayer (1H –MoS2) phases we have further extended these calculations to the single layer MoS2 (1H –MoS2) which is analogous to graphene. Structural parameters of 1H –MoS2 are found very close to its bulk 2H –MoS2. We find direct electronic band gap at ‘K’ high symmetry point as compared to indirect band gap in its bulk 2H – MoS2. Our calculated dielectric function for 1H – MoS2 shows structure at nearly same energy positions as compared to 2H – MoS2 with additional structure at 3.8 eV. Also additional well defined energy loss peaks revealing the plasmonic resonances at 15.7 eV and 16.0 eV for E vector perpendicular and parallel to c axis respectively for 1H – MoS2 have been found, which are the signatures of surface plasmons at these energies. -- Highlights: ► Structural parameters of 2H-MoS2 and 1H-MoS2 are nearly identical. ► States around the Fermi energy are mainly due to the metal d states. ► Strong hybridization between Mo-d and S-p states below the Fermi energy has been found. ► Optical spectra of 2H-MoS2 finds very good agreements with experimental optical spectra. ► The band gap is found to be direct for 1H-MoS2 as compared to indirect for 2H-MoS2.

  19. Dynamics of [C3H5N2]6[Bi4Br18] by means of 1H NMR relaxometry and quadrupole relaxation enhancement

    Masierak, W.; Florek-Wojciechowska, M.; Oglodek, I.; Jakubas, R.; Privalov, A. F.; Kresse, B.; Fujara, F.; Kruk, D.

    2015-05-01

    1H spin-lattice field cycling relaxation dispersion experiments in the intermediate phase II of the solid [C3H5N2]6[Bi4Br18] are presented. Two motional processes have been identified from the 1H spin-lattice relaxation dispersion profiles and quantitatively described. It has been concluded that these processes are associated with anisotropic reorientations of the imidazolium ring, characterized by correlation times of the order of 10-8 s-10-9 s and of about 10-5 s. Moreover, quadrupole relaxation enhancement (QRE) effects originating from slowly fluctuating 1H-14N dipolar interactions have been observed. From the positions of the relaxation maxima, the quadrupole coupling parameters for the 14N nuclei in [C3H5N2]6[Bi4Br18] have been determined. The 1H-14N relaxation contribution associated with the slow dynamics has been described in terms of a theory of QRE [Kruk et al., Solid State Nucl. Magn. Reson. 40, 114 (2011)] based on the stochastic Liouville equation. The shape of the QRE maxima (often referred to as "quadrupole peaks") has been consistently reproduced for the correlation time describing the slow dynamics and the determined quadrupole coupling parameters.

  20. Dynamics of [C3H5N2]6[Bi4Br18] by means of (1)H NMR relaxometry and quadrupole relaxation enhancement.

    Masierak, W; Florek-Wojciechowska, M; Oglodek, I; Jakubas, R; Privalov, A F; Kresse, B; Fujara, F; Kruk, D

    2015-05-28

    (1)H spin-lattice field cycling relaxation dispersion experiments in the intermediate phase II of the solid [C3H5N2]6[Bi4Br18] are presented. Two motional processes have been identified from the (1)H spin-lattice relaxation dispersion profiles and quantitatively described. It has been concluded that these processes are associated with anisotropic reorientations of the imidazolium ring, characterized by correlation times of the order of 10(-8) s-10(-9) s and of about 10(-5) s. Moreover, quadrupole relaxation enhancement (QRE) effects originating from slowly fluctuating (1)H-(14)N dipolar interactions have been observed. From the positions of the relaxation maxima, the quadrupole coupling parameters for the (14)N nuclei in [C3H5N2]6[Bi4Br18] have been determined. The (1)H-(14)N relaxation contribution associated with the slow dynamics has been described in terms of a theory of QRE [Kruk et al., Solid State Nucl. Magn. Reson. 40, 114 (2011)] based on the stochastic Liouville equation. The shape of the QRE maxima (often referred to as "quadrupole peaks") has been consistently reproduced for the correlation time describing the slow dynamics and the determined quadrupole coupling parameters. PMID:26026454

  1. Dynamics of [C3H5N2]6[Bi4Br18] by means of 1H NMR relaxometry and quadrupole relaxation enhancement

    1H spin-lattice field cycling relaxation dispersion experiments in the intermediate phase II of the solid [C3H5N2]6[Bi4Br18] are presented. Two motional processes have been identified from the 1H spin-lattice relaxation dispersion profiles and quantitatively described. It has been concluded that these processes are associated with anisotropic reorientations of the imidazolium ring, characterized by correlation times of the order of 10−8 s-10−9 s and of about 10−5 s. Moreover, quadrupole relaxation enhancement (QRE) effects originating from slowly fluctuating 1H-14N dipolar interactions have been observed. From the positions of the relaxation maxima, the quadrupole coupling parameters for the 14N nuclei in [C3H5N2]6[Bi4Br18] have been determined. The 1H-14N relaxation contribution associated with the slow dynamics has been described in terms of a theory of QRE [Kruk et al., Solid State Nucl. Magn. Reson. 40, 114 (2011)] based on the stochastic Liouville equation. The shape of the QRE maxima (often referred to as “quadrupole peaks”) has been consistently reproduced for the correlation time describing the slow dynamics and the determined quadrupole coupling parameters

  2. Updated evidence of the Trojan horse particle invariance for the 2H(d,p)3H reaction

    Pizzone, R. G.; Spitaleri, C.; Bertulani, C. A.; Mukhamedzhanov, A. M.; Blokhintsev, L.; La Cognata, M.; Lamia, L.; Rinollo, A.; Spartá, R.; Tumino, A.

    2013-02-01

    The Trojan horse nucleus invariance for the binary d(d,p)t reaction was tested by means of an experiment using the quasifree 2H(6Li,pt)4He and 2H(3He,pt)H reactions after 6Li and 3He breakup, respectively. The astrophysical S(E) factor for the d(d,p)t binary process was extracted from the present data in the framework of the plane wave approximation applied to the two different breakup schemes. The obtained results are compared with direct data as well as with previous indirect investigations. The very good agreement confirms the applicability of the plane wave approximation and suggests the independence of the binary indirect cross section on the chosen Trojan horse nucleus also for the present case.

  3. Updated evidences of the Trojan Horse particle invariance for $^2$H(d,p)$^3$H reaction

    Pizzone, R G; Bertulani, C A; Mukhamedzhanov, A M; Blokhintsev, L; La Cognata, M; Lamia, L; Rinollo, A; Spartá, R; Tumino, A

    2012-01-01

    The Trojan Horse nucleus invariance for the binary d(d,p)t reaction was tested using the quasi free $^2$H($^6$Li, pt)$^4$He and $^2$H($^3$He,pt)H reactions after $^6$Li and $^3$He break-up, respectively. The astrophysical S(E)-factor for the d(d,p)t binary process was then extracted in the framework of the Plane Wave Approximation applied to the two different break-up schemes. The obtained results are compared with direct data as well as with previous indirect investigations. The very good agreement confirms the applicability of the Plane Wave Approximation and suggests the independence of binary indirect cross section on the chosen Trojan Horse nucleus also for the present case.

  4. Study of Leachate Contamination in Bantar Gebang Landfill to Its Shallow Groundwater using Natural Isotope Tracers of 18O, 2H and 3H

    E.R. Pujiindiyati; P. Sidauruk

    2015-01-01

    Leaching from Bantar Gebang landfill, Jakarta’s main municipal landfill, especially from its two waste water treatment plants (plant A in zone-3 and plant B in Sumur Batu) to underlying aquifer has been studied using isotope techniques. The study was based on the abundances of the heavier isotopes in water molocules namely 18O, 2H (deuterium) and 3H (tritium). Because both water in the waste-water treatment plants and groundwater have undergone different independent physical processes, it was...

  5. 2-Methyl-3-{4-[2-(1H-tetrazol-5-yl)ethylamino]phenyl}-3H-quinazolin-4-one

    Helen P. Kavitha; Subramaniyan Arulmurugan

    2010-01-01

    This present work aims at synthesizing a novel tetrazole from quinazolinone. 3-(4-Aminophenyl)-2-methyl-3H-quinazolin-4-one is converted into a nitrile by reacting it with acrylonitrile and triton B. The nitrile on treatment with NaN3, NH4Cl and DMF yielded the corresponding tetrazole. The tetrazole obtained was characterized by IR, 1H NMR, EI-MS and elemental analysis. The compound was screened for antimicrobial activity against Staphylococcus aureus, Escherichia coli, Candida albicans and A...

  6. Iodido[5-methyl-1H-benzimidazole-2(3H-thione-κS]bis(triphenylphosphane-κPcopper(I methanol monosolvate

    Yu-Han Jiang

    2012-10-01

    Full Text Available In the title compound, [CuI(C8H8N2S(C18H15P2]·CH3OH, the coordination environment around the CuI atom is distorted tetrahedral, defined by two P atoms of two triphenylphosphane ligands, one S atom of a 5-methyl-1H-benzimidazole-2(3H-thione ligand and one I atom. The complex molecules and the methanol solvent molecules are connected via N—H...O and O—H...I hydrogen bonds, forming a chain along [010]. An intramolecular N—H...I hydrogen bond is also observed.

  7. Synthesis and Antitumor Evaluation of Novel 5-Hydrosulfonyl-1H-benzo[d]imidazol-2(3H-one Derivatives

    Guang Ouyang

    2016-04-01

    Full Text Available A series of novel 5-hydrosulfonyl-1H-benzo[d]imidazol-2(3H-one derivatives bearing natural product substructures has been successfully synthesized and their antitumor activity studied. These newly synthesized derivatives were characterized by 1H-NMR, 13C-NMR and high resolution mass spectral data, then screened as antitumor agents against the A549, HCC1937, and MDA-MB-468 human tumor cell lines using MTT cell proliferation assays. The results show that some of these compounds can effectively inhibit the growth of these cancerous cells, with compound 5b being the best one (IC50 = 2.6 μM. Flow cytometry data revealed that compound 5b induced apoptosis of HCC1937 cells with increased solution concentration. The structure and activity relationships (SAR of these compounds is summarized.

  8. Underestimation of glucose turnover measured with [6-3H]- and [6,6-2H]- but not [6-14C]glucose during hyperinsulinemia in humans

    Recent studies indicate that hydrogen-labeled glucose tracers underestimate glucose turnover in humans under conditions of high flux. The cause of this underestimation is unknown. To determine whether the error is time-, pool-, model-, or insulin-dependent, glucose turnover was measured simultaneously with [6-3H]-, [6,6-2H2]-, and [6-14C]glucose during a 7-h infusion of either insulin (1 mU.kg-1.min-1) or saline. During the insulin infusion, steady-state glucose turnover measured with both [6-3H]glucose (8.0 +/- 0.5 mg.kg-1.min-1) and [6,6-2H2]glucose (7.6 +/- 0.5 mg.kg-1.min-1) was lower (P less than .01) than either the glucose infusion rate required to maintain euglycemia (9.8 +/- 0.7 mg.kg-1.min-1) or glucose turnover determined with [6-14C]glucose and corrected for Cori cycle activity (9.8 +/- 0.7 mg.kg-1.min-1). Consequently negative glucose production rates (P less than .01) were obtained with either [6-3H]- or [6,6-2H2]- but not [6-14C]glucose. The difference between turnover estimated with [6-3H]glucose and actual glucose disposal (or 14C glucose flux) did not decrease with time and was not dependent on duration of isotope infusion. During saline infusion, estimates of glucose turnover were similar regardless of the glucose tracer used. High-performance liquid chromatography of the radioactive glucose tracer and plasma revealed the presence of a tritiated nonglucose contaminant. Although the contaminant represented only 1.5% of the radioactivity in the [6-3H]glucose infusate, its clearance was 10-fold less (P less than .001) than that of [6-3H]glucose. This resulted in accumulation in plasma, with the contaminant accounting for 16.6 +/- 2.09 and 10.8 +/- 0.9% of what customarily is assumed to be plasma glucose radioactivity during the insulin or saline infusion, respectively (P less than .01)

  9. Targeting triple-negative breast cancer cells with 6,7-bis(hydroxymethyl)-1H,3H-pyrrolo[1,2-c]thiazoles.

    Santos, Kathleen; Laranjo, Mafalda; Abrantes, Ana Margarida; Brito, Ana F; Gonçalves, Cristina; Sarmento Ribeiro, Ana Bela; Botelho, M Filomena; Soares, Maria I L; Oliveira, Andreia S R; Pinho e Melo, Teresa M V D

    2014-05-22

    Further studies on 6,7-bis(hydroxymethyl)-1H,3H-pyrrolo[1,2-c]thiazoles as anticancer agents against breast cancer are reported, allowing to demonstrate the potential of these compounds for the therapy of the triple-negative breast cancer, the most challenging tumors in clinical practice. These compounds were assayed for their in vitro cytotoxicity on several human breast cancer cell lines (MCF7, HCC1954 and HCC1806 cell lines). Particularly interesting were the results obtained for 4-hydroxyphenyl substituted derivative, which proved to be the most promising compound regarding HCC1806 cell line, a triple-negative breast cancer. The effects of the two most active compounds on cell survival, viability, cell cycle, DNA damage and expression of proteins related to cell death pathways were studied. The reported results consolidate the potential of 6,7-bis(hydroxymethyl)-1H,3H-pyrrolo[1,2-c]thiazoles for the therapy of breast cancer, particularly the triple-negative. PMID:24747064

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

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

    This document is part of Subvolume C 'Binary Liquid Systems of Nonelectrolytes III' of Volume 26 'Heats of Mixing, Vapor-Liquid Equilibrium, and Volumetric Properties of Mixtures and Solutions' of Landolt-Börnstein Group IV 'Physical Chemistry'. It contains the Chapter 'heat of Mixing and Solution of Ethanol C2H6O + C3H6O3 Dimethyl carbonate (HMSD1121, LB4328_H)' providing data from direct calorimetric measurement of molar excess enthalpy at variable mole fraction and constant pressure and temperature.

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

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

    This document is part of Subvolume C 'Binary Liquid Systems of Nonelectrolytes III' of Volume 26 'Heats of Mixing, Vapor-Liquid Equilibrium, and Volumetric Properties of Mixtures and Solutions' of Landolt-Börnstein Group IV 'Physical Chemistry'. It contains the Chapter 'heat of Mixing and Solution of Dimethyl sulfoxide C2H6OS + C3H6O3 Dimethyl carbonate (HMSD1111, LB4314_H)' providing data from direct low-pressure calorimetric measurement of molar excess enthalpy at variable mole fraction and constant temperature.

  12. Volumetric Properties of the Mixture Dimethyl sulfoxide C2H6OS + C3H6O3 Dimethyl carbonate (VMSD1212, LB5136_V)

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

    This document is part of Subvolume C 'Binary Liquid Systems of Nonelectrolytes III' of Volume 26 'Heats of Mixing, Vapor-Liquid Equilibrium, and Volumetric Properties of Mixtures and Solutions' of Landolt-Börnstein Group IV 'Physical Chemistry'. It contains the Chapter 'Volumetric Properties of the Mixture Dimethyl sulfoxide C2H6OS + C3H6O3 Dimethyl carbonate (VMSD1212, LB5136_V)' providing data by calculation of molar excess volume from low-pressure density measurements at variable mole fraction and constant temperature.

  13. Volumetric Properties of the Mixture Dimethyl sulfoxide C2H6OS + C3H6O3 Dimethyl carbonate (VMSD1111, LB5133_V)

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

    This document is part of Subvolume C 'Binary Liquid Systems of Nonelectrolytes III' of Volume 26 'Heats of Mixing, Vapor-Liquid Equilibrium, and Volumetric Properties of Mixtures and Solutions' of Landolt-Börnstein Group IV 'Physical Chemistry'. It contains the Chapter 'Volumetric Properties of the Mixture Dimethyl sulfoxide C2H6OS + C3H6O3 Dimethyl carbonate (VMSD1111, LB5133_V)' providing data from direct low-pressure measurement of mass density at variable mole fraction and constant temperature, in the single-phase region(s).

  14. Crystal structure, dielectric properties and molecular motions of molecules in thiazolium halometalates(III): (C3H4NS)6M4Br18·2H2O (M = Sb, Bi)

    Piecha, A.; Jakubas, R.; Kinzhybalo, V.; Medycki, W.

    2012-04-01

    Two thiazolium analogs, (C3H4NS)6Sb4Br18·2H2O (TBA) and (C3H4NS)6Bi4Br18·2H2O (TBB), have been synthesized and structurally characterized. The compounds appeared to be isomorphous and crystallize in the triclinic symmetry, space group P1¯ (at 100 K). These ionic complexes are built up of thiazolium cations, centrosymmetric [M4Br18]6- anions (M = Sb, Bi) and water molecules. One of three independent thiazolium cations was found to be disordered (two-site model). The cations are hydrogen bonded to [M4Br18]6- moieties and water molecules. The water molecule (Ow) acts as a donor of the O-H⋯Br and an acceptor of the N-H⋯O types of hydrogen bonds. The dielectric dispersion studies disclosed a low frequency relaxation process characterized by a significant slowing down of two independent dielectric relaxators. The dielectric behavior was explained by the motion of thiazolium cations and water molecules The molecular motions of the thiazolium and water molecules were studied by means of the 1H NMR spin-lattice relaxation time (T1) measurements.

  15. Internal dynamics of (C 3N 2H 5) 5Bi 2Cl 11 studied by IINS, 1H NMR and QC methods

    Hołderna-Natkaniec, K.; Natkaniec, I.; Jakubas, R.; Nowak, D.; Medycki, W.

    2008-11-01

    The low temperature inelastic incoherent neutron scattering spectra of pentakis (imidazolium) undecachlorodibismuthate (III) [(C 3N 2H 5) 5Bi 2Cl 11] were discussed versus different models of reference structures obtained by quantum chemical calculations in the energy transfer range up to 1200 cm -1. The second moment of 1H NMR line and spin-lattice relaxation times were employed to study the internal dynamics of imidazolium cation at the ferroelectric-paraelectric phase transition.

  16. Crystal structure and phase transitions in dipropylammonium hexachloroantimonate(V): [N(C 3H 7) 2H 2][SbCl 6

    Kulicka, B.; Jakubas, R.; Bednarska-Bolek, B.; Bator, G.; Ciunik, Z.

    2006-07-01

    The crystal structure of dipropylammonium hexachloroantimonate(V), [N(C 3H 7) 2H 2][SbCl 6] (DPACA) has been determined by means of X-ray diffraction at 290 K. The compound crystallizes in the monoclinic space group: P21/ n. The crystal undergoes three structural phase transitions: two first-order type at 388/376 K (heating-cooling) from phase (I) to (II) and at 157/144 K from phase (III) to (IV), and one second-order type at 210 K from phase (II) to (III). The dielectric relaxation process has been found to appear in a kilohertz frequency region over the phases (II) and (III) with the activation energy ca. 28 kJ mol -1. A polydispersive character of the dielectric dispersion indicates a presence of complex molecular motions of dipolar groups in the crystal. The mechanism of the phase transitions in DPACA is proposed.

  17. Orthogonal hydrogen/halogen bonding in 1-(2-methoxyphenyl)-1H-imidazole-2(3H)-thione-I2 adduct: An experimental and theoretical study

    El-Sheshtawy, Hamdy S.; Ibrahim, Mohamed M.; El-Mehasseb, Ibrahim; El-Kemary, Maged

    2015-05-01

    The molecular complex between 1-(2-methoxyphenyl)-1H-imidazole-2(3H)-thione (HmimOMe) and iodine (I2) was investigated. Single crystal of [(HmimOMe)radI2] adduct was grown by slow evaporation technique from chloroform at room temperature. Spectroscopic techniques such as FT-IR and Raman techniques, as well as elemental and thermal analysis were used to characterize the complex. The crystal structure shows that the formed adduct stabilized by two noncovalent interactions, namely, hydrogen bond (HB) and halogen bond (XB). Orthogonal HB/XB associated with iodine atom (I) was observed and fully characterized. The ability of iodine to behave as hydrogen bond acceptor and halogen bond donor was held responsible for the orthogonal HB/XB presence. In addition, the structure of HmimOMeradI2 was investigated theoretically using MP2/aug-cc-pVDZ level of theory. Natural bond orbital analysis (NBO) was used to investigate the molecular orbitals interactions and orbitals stabilization energies.

  18. Chlorido[5-methoxy-1H-benzimidazole-2(3H-thione-κS]bis(triphenylphosphane-κPcopper(I methanol disolvate

    Qing-Xuan Meng

    2014-02-01

    Full Text Available In the title complex, [CuCl(C8H8N2OS(C18H15P2]·2CH3OH, the CuI ion is coordinated by one chloride anion, one S atom from the 5-methoxy-1H-benzimidazole-2(3H-thione ligand and two P atoms from two triphenylphosphine ligands in a distorted tetrahedral geometry. One of the N-bound H atoms is involved in an intramolecular N—H...Cl hydrogen bond, while another one interacts with the solvent methanol molecule via an N—H...O hydrogen bond. Intermolecular O—H...Cl and O—H...O hydrogen bonds link two further complex molecules and four solvent molecules into a centrosymmetric structural unit. The short distance of 3.624 (4 Å between the centroids of the five- and the six-membered rings of two benzimidazole fragments indicates the presence of π–π interactions.

  19. 1,5-Dimethyl-2-phenyl-1H-pyrazol-3(2H-one–4,4′-(propane-2,2-diylbis[1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H-one] (1/1

    Krzysztof Lyczko

    2013-01-01

    Full Text Available The asymmetric unit of the title compound, C11H12N2O·C25H28N4O2, contains two different molecules. The smaller is known as antipyrine [systematic name: 1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H-one] and the larger is built up from two antypirine molecules which are connected through a C atom of the pyrazolone ring to a central propanyl part [systematic name: 4,4′-(propane-2,2-diylbis[1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H-one]. Intramolecular C—H...O hydrogen bonds occur in the latter molecule. In the crystal, C—H...O hydrogen bonds link the molecules into a two-dimensional network parallel to (001.

  20. Integration of the barley genetic and seed proteome maps for chromosome 1H, 2H, 3H, 5H and 7H

    Finnie, Christine; Bagge, Merethe; Steenholdt, Torben; Østergaard, Ole; Bak-Jensen, Kristian Sass; Backes, Gunter; Jensen, Anais; Giese, Nanna Henriette; Larsen, Jørgen; Roepstorff, Peter; Svensson, Birte

    2009-01-01

    variation, including peroxidases, serpins and proteins with unknown functions. Cultivars were clustered based on the spot variation matrix. Cultivars with superior malting quality grouped together, indicating malting quality to be more closely correlated with seed proteomes than with SSR profiles. Mass...... spectrometry showed that some spot variations were caused by amino acid differences encoded by single nucleotide polymorphisms (SNPs). Coding SNPs were validated by mass spectrometry, expressed sequence tag and 2D gel data. Coding SNPs can alter function of affected proteins and may thus represent a link...... between cultivar traits, proteome and genome. Proteome analysis of doubled haploid lines derived from a cross between a malting (Scarlett) and a feed cultivar (Meltan) enabled genetic localisation of protein phenotypes represented by 48 spot variations, involving e.g. peroxidases, serpins, alpha...

  1. Dynamics and ferroelectric phase transition of (C3N2H5)5Bi2Br11 by means of ac calorimetry and 1H NMR relaxometry

    Przesławski, J.; Medycki, W.; Piecha, A.; Jakubas, R.; Kruk, D.

    2013-01-01

    A quite uncommon type of heat anomaly has been disclosed by calorimetric experiments in ferroelectric crystal (C3N2H5)5Bi2Br11 close to the paraelectric-ferroelectric transition. Thermal parameters (such as the excess enthalpy (ΔH) and the excess entropy (ΔS)) of the continuous ferroelectric phase transition at ca. 155 K have been estimated and discussed. The entropy transition accompanying the ferroelectric phase transition (PT) of the order of 35 J/mol K confirms an 'order-disorder' mechanism. The ferroelectric-paraelectric PT has been described by the Landau model using the specific heat data.1H spin-lattice relaxation at 25 MHz has been measured for this crystal in a very broad temperature range 90-420 K, covering two phase transitions (at 155 and 355 K). The relaxation data have been interpreted in terms of different dynamical properties of imidazolium cations put in structurally different environments.

  2. Radical Rearrangement Catalysis in an Enzyme at 190-207 K: Mechanistic Features Revealed by Substrate ^1H/^2H Isotope Effects

    Zhu, Chen; Warncke, Kurt

    2009-11-01

    The decay kinetics of both the natural abundance and [1,1,2,2-^2H4]-aminoethanol generated Co^II-substrate radical pair catalytic intermediate in ethanolamine ammonia-lyase (EAL) from Salmonella typhimrium have been measured by using time-resolved, full-spectrum X-band continuous-wave electron paramagnetic resonance (EPR) spectroscopy in frozen aqueous solution from 190 to 207 K. The decay reaction proceeds through sequential radical covalent rearrangement and hydrogen atom transfer (HT) steps. In the temperature range from 190 to 207 K, the decay is biexponential, and the two phases correspond to distinct populations [1]. The ^1H/^2H isotope effects (IE) on the fast phase and slow phase are 1.3 and 0.8, respectively. These IE are not caused by a primary kinetic IE. Therefore, HT is rapid, relative to rearrangement. We propose that the fast phase is rate-determined by the rearrangement step, and that the slow phase is rate-determined by a step after rearrangement that is associated with protein guidance of the reactions. The results reveal microscopic features of the core reaction chemistry and protein dynamics participation in the reaction, which are not accessible at ambient temperatures.[4pt] [1] Zhu, C., Warncke, K. Biophys. J. 95, 5890 (2008). Supported by grant DK54514 from NIDDK/NIH.

  3. Dynamics and ferroelectric phase transition of (C3N2H5)5Bi2Br11 by means of ac calorimetry and 1H NMR relaxometry

    Highlights: ► The excess entropy clearly confirms an ‘order–disorder’ mechanism assigned to the dynamics of the imidazolium cations. ► 1H NMR conformed dynamical heterogeneity of the imidazolium cations in low temperature phases. ► The paraelectric-ferroelectric transition at 155 K is close to the tricritical one. -- Abstract: A quite uncommon type of heat anomaly has been disclosed by calorimetric experiments in ferroelectric crystal (C3N2H5)5Bi2Br11 close to the paraelectric-ferroelectric transition. Thermal parameters (such as the excess enthalpy (ΔH) and the excess entropy (ΔS)) of the continuous ferroelectric phase transition at ca. 155 K have been estimated and discussed. The entropy transition accompanying the ferroelectric phase transition (PT) of the order of 35 J/mol K confirms an ‘order–disorder’ mechanism. The ferroelectric–paraelectric PT has been described by the Landau model using the specific heat data.1H spin–lattice relaxation at 25 MHz has been measured for this crystal in a very broad temperature range 90–420 K, covering two phase transitions (at 155 and 355 K). The relaxation data have been interpreted in terms of different dynamical properties of imidazolium cations put in structurally different environments.

  4. SMALL CARBONACEOUS MOLECULES, ETHYLENE OXIDE (c-C2H4O) AND CYCLOPROPENYLIDENE (c-C3H2): SOURCES OF THE UNIDENTIFIED INFRARED BANDS?

    We suggest that small carbonaceous molecules (SCMs) may be the sources of the unidentified infrared bands (UIRs) and the underlying continuum. We show that the IR spectroscopy of ethylene oxide (EO, c-C2H4O) and cyclopropenylidene (CP, c-C3H2) closely correlates with the major UIR bands at 3.3, 6.2, 7.7, 8.6, and 11.2 μm, the often seen strong bands at 12.7 and 16.4 μm, as well as many minor features. The differences in band locations and shapes between laboratory EO absorption spectra and astrophysical UIR emission spectra are attributed to vibrational anharmonicity, Fermi resonance splitting of nearly degenerate vibration levels, and rotational envelope narrowing due to the low temperatures in space. The excitation mechanism is absorption of UV radiation, primarily Lyα, by SCMs. Photon trapping for this very optically thick transition enhances the absorption by several orders of magnitude. Our abundance analysis for NGC 7027 reveals that the SCM abundance, relative to H2, is ∼3 x 10-9 which compares well to radio measurements of the CP abundance range of ∼10-9-10-7. The origin of the UIR continuum is discussed in terms of emission from vibrationally and rotationally hot SCM UV photodissociation products and UV excitation of rotationally hot SCM species. Radio lines of CP have been seen in numerous astronomical objects, most displaying the UIR bands. EO is also seen, but in fewer objects, none displaying the UIR bands. We theorize that in UIR objects, EO is formed on, and primarily resides on, carbonaceous grains, precluding radio detection of rotational lines. We suggest laboratory experiments, astronomical observations, and theoretical investigations to further evaluate the SCM mechanism for the UIR bands and continuum.

  5. Induction of targeted osteogenesis with 3-aryl-2H-benzopyrans and 3-aryl-3H-benzopyrans: Novel osteogenic agents.

    Gupta, Atul; Ahmad, Imran; Kureel, Jyoti; Hasanain, Mohammad; Pandey, Praveen; Singh, Sarita; John, Aijaz A; Sarkar, Jayanta; Singh, Divya

    2016-04-01

    Development of target oriented chemotherapeutics for treatment of chronic diseases have been considered as an important approach in drug development. Following this approach, in our efforts for exploration of new osteogenic leads, substituted 3-aryl-2H-benzopyran and 3-aryl-3H-benzopyran derivatives (19, 20a-e, 21, 22a-e, 26, 27, 28a-e, 29, 31a-b, 32 and 33) have been characterized as estrogen receptor-β selective osteogenic (bone forming) agents. The synthesized compounds were evaluated for osteogenic activity using mouse calvarial osteoblast cells. Four compounds viz20b, 22a, 27and 32 showed significant osteogenic activity at EC50 values 1.35, 34.5, 407 and 29.5pM respectively. Out of these, 20b and 32 were analyzed for their bone mineralization efficacy and osteogenic gene expression by qPCR. The results showed that 20b and 32 significantly increased mineral nodule formation and the transcript levels of BMP-2, RUNX-2 and osteocalcin at 100pM concentrations respectively. Further mechanistic studies of 20b and 32 using transiently knocked down expression of ER-α and β in mouse osteoblast (MOBs) showed that 20b and 32 exerts osteogenic efficacy via activation of estrogen receptor-β preferentially. Additionally, compounds showed significant anticancer activity in a panel of cancer cell lines within the range of (IC50) 6.54-27.79μM. The most active molecule, 22b inhibited proliferation of cells by inducing apoptosis and arresting cell cycle at sub-G0 phase with concomitant decrease in cells at S phase. PMID:26807865

  6. Tracing bacterial metabolism using multi-nuclear (1H, 2H, and 13C) Solid State NMR: Realizing an Idea Initiated by James Scott

    Cody, G.; Fogel, M. L.; Jin, K.; Griffen, P.; Steele, A.; Wang, Y.

    2011-12-01

    Approximately 6 years ago, while at the Geophysical Laboratory, James Scott became interested in the application of Solid State Nuclear Magnetic Resonance Spectroscopy to study bacterial metabolism. As often happens, other experiments intervened and the NMR experiments were not pursued. We have revisited Jame's question and find that using a multi-nuclear approach (1H, 2H, and 13C Solid State NMR) on laboratory cell culture has some distinct advantages. Our experiments involved batch cultures of E. coli (MG1655) harvested at stationary phase. In all experiments the growth medium consisted of MOPS medium for enterobacteria, where the substrate is glucose. In one set of experiments, 10 % of the water was D2O; in another 10 % of the glucose was per-deuterated. The control experiment used both water and glucose at natural isotopic abundance. A kill control of dead E. coli immersed in pure D2O for an extended period exhibited no deuterium incorporation. In both deuterium enriched experiments, considerable incorporation of deuterium into E. coli's biomolecular constituents was detected via 2H Solid State NMR. In the case of the D2O enriched experiment, 58 % of the incorporated deuterium is observed in a sharp peak at a frequency of 0.31 ppm, consistent with D incorporation in the cell membrane lipids, the remainder is observed in a broad peak at a higher frequency (centered at 5.4 ppm, but spanning out to beyond 10 ppm) that is consistent with D incorporation into predominantly DNA and RNA. In the case of the D-glucose experiments, 61 % of the deuterium is observed in a sharp resonance peak at 0.34 ppm, also consistent with D incorporation into membrane lipids, the remainder of the D is observed at a broad resonance peak centered at 4.3 ppm, consistent with D enrichment in glycogen. Deuterium abundance in the E. coli cells grown in 10 % D2O is nearly 2X greater than that grown with 10 % D-glucose. Very subtle differences are observed in both the 1H and 13C solid

  7. Intermolecular cycloaddition of nonstabilized azomethine ylides generated from 1,3-thiazolidine-4-carboxylic acids: synthesis of 5,7a-dihydro-1H,3H-pyrrolo[1,2-c]thiazoles

    Cardoso, Ana L.; Kaczor, Agnieszka; Silva, Artur M. S.; Fausto, Rui; Melo, Teresa M.V.D. Pinho e; Gonsalves, António M. D'A Rocha

    2006-01-01

    The 1,3-dipolar cycloaddition of dimethyl acetylenedicarboxylate with nonstabilized azomethine ylides, generated via the decarboxylative condensation of 1,3-thiazolidine-4-carboxylic acids with aldehydes, afforded 5,7a-dihydro-1H,3H-pyrrolo[1,2-c]thiazole derivatives. 2-Substituted-1,3-thiazolidine-4-carboxylic acids led to the stereoselective formation of 5,7a-dihydro-1H,3H-pyrrolo[1,2-c]thiazoles. Quantum-chemistry calculations were carried out allowing the rationalization of the observed s...

  8. Synthesis of novel bis(pyrimido[5,4-c]quinoline-2,4(1H,3H)-dione) and its derivatives: evaluation of their antioxidant properties.

    Parameswaran, Kandasamy; Sivaguru, Paramasivam; Lalitha, Appaswami

    2013-07-01

    One pot cyclocondensation reaction of barbituric/thiobarbituric acid with aromatic aldehydes and p-phenylenediamine/2,6-diaminopyridine by refluxing in glacial acetic acid afforded novel bis(pyrimido[5,4-c]quinoline-2,4(1H,3H)-diones)/pyrido bis(pyrimido[5,4-c]quinoline-2,4(1H,3H)-diones. All the synthesized compounds were screened for their antioxidant activities using FRAP and DPPH methods. Compounds with chloro substituents showed relatively good antioxidant properties. PMID:23721805

  9. Mechanochemical Solvent-Free and Catalyst-Free One-Pot Synthesis of Pyrano[2,3-d]Pyrimidine-2,4(1H,3H-Diones with Quantitative Yields

    M. Reza Naimi-Jamal

    2009-01-01

    Full Text Available Solvent-free synthesis of pyrano[2,3-d]pyrimidine-2,4(1H,3H-diones by ball-milling and without any catalyst is described. This method provides several advantages such as being environmentally friendly, using a simple workup procedure, and affording high yields.

  10. Hydrogen isotope systematics in C3 and C4 saltmarsh plants: the importance of biochemical processes in controlling interspecies variation in n-alkane 2H/1H composition

    Eley, Y.; Pedentchouk, N.

    2013-12-01

    Palaeohydrological studies have increasingly utilised the 2H/1H composition of leaf wax n-alkyl lipids to extract information from the geological record. Interpretation of the sedimentary biomarker δ2H signal, however, requires detailed understanding of the mechanisms controlling hydrogen isotope fractionation between source water and n-alkyl lipids (ɛl/w). The existence of large ranges in published n-alkyl δ2H and ɛl/w among modern plant species growing at a single location suggests that the lipid signal incorporated into the sedimentary record could be sensitive to relatively small-scale changes in vegetation assemblages. The mechanisms responsible for these interspecies differences are currently poorly constrained. Previous research has had limited success explaining n-alkyl δ2H by reference to physical processes controlling the movement of water inside/outside and within the leaf, while the relative importance of biochemical processes remains largely unexplored. This project aims to identify the mechanisms controlling interspecies variation in n-alkane 2H/1H among a range of C3 and C4 plants from a Norfolk saltmarsh in the UK. To distinguish between environmental, physical and biochemical controls, we conducted 2H/1H analysis of soil, xylem, and leaf waters and n-alkanes (i) across multiple sampling sites within the marsh, (ii) throughout the 2012 growth season, and (iii) at different times of the day. We also measured the 2H/1H of chloroplast phytol in 7 samples collected at the end of 2012. Leaf wax n-alkane δ2H varied among the sampled species by over 100‰ throughout the 2012 growth season. Environmental processes that could influence control source water 2H/1H did not fully account for this interspecies variation - soil water 2H/1H varied by only 35‰ with marsh sub-environment and exhibited site-specific seasonal shifts by no more than 31‰. Maximum interspecies variation in xylem water was 38‰, while leaf waters differed by only 29‰. We

  11. Synthesis and Crystal Structure of a Mixed Complex[ Cu(1, 10-phen)(CH2(COO)2)(H2O)]2·3H2O%混配配合物[Cu(1,10-phen)(CH2(COO)2)(H2O)]2·3H2O的合成和晶体结构

    孙绍发; 吴鸣虎; 曾卉一

    2003-01-01

    Blue block crystals of [ Cu( 1,10 - phen) ( CH2 ( COO)2 ) (H2O) ]2· 3H2O were obtained at room temperature over a period from the filtrate which was resulted from the addition of a alcohol solution of 1,10- philolin into the filtered resultant of the reaction of basic cupric carbonate with aqueous propanioic acid.Single - crystal X - ray diffraction analysis indicates that it crystallizes in a triclinic system with space group P1(No.2), α = 11.560(2),b = 11.750(2),c = 12.510(3) A,α =92.13(3)°,β= 105.50(3)°,γ=109.30(3)°, v = 1530.6(5)A3, z = 2, Mr = 781.66, F(000) = 800, Dc = 1. 696 g/cm3, μ(MoKα) =1.467 mm-1, R = 0.0392, and wR2= 0.0967 for 4560 reflections with I > 2.0σ(I). Each Cu atom is coordinated in a distorted square - pyramid geometry by two N atons of 1,10 - philolin, and two O atoms from two carboxyl group of propanioic acid, and one O atom from a coordination water molecule occupying the apical position with a long Cu - O distance. A dimer [Cu(1,10- phen) (CH2(COO)2) (H2O) ]2 is formed by the inter- molecular hydrogen bonding. The crystal structure is formed by the interconnection of the dimers and crystal water molecules via hydrogen bonding.%在碱式碳酸铜与丙二酸水溶液反应后的滤液中加入1,10-(口菲)啰啉的乙醇溶液,放置获得一种蓝色块状的晶体.X-ray衍射显示为三斜P-1群,α=11.560(2),b=11.750(2),c=12.510(3)A,α=92.13(3)°,β=105.50(3)°,γ=109.30(3)°,v=1530.6(5)A3,z=2,Mr=781.66,F(000)=800,Dc=1.696g/cm3,μ(M0Kα)=1.467mm-1,R=0.0392.二聚体[Cu(1,10-phen)(CH2(COO)2)(H2O)]2是通过分子间的氢键形成的.

  12. Synthesis and Electrical and Gas Sensing Properties of Some 5-(Quinolinylmethylene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione and 5-(Quinolinylmethylene)pyrimidine-2,4,6(1H,3H,5H)-trione Derivatives

    H. Kerim Beker; Mevlude Canlica; Alper Akinci; Ahmet Altindal; Seniz Kaban

    2013-01-01

    Eight new 5-(quinolinylmethylene)barbituric acid derivatives were synthesized by the reaction of 1,3-dimethylbarbituric acid and 1,3-diethyl-2-thiobarbituric acid with quinoline-4-carboxaldehydes and several quinoline-2-carboxaldehydes via Knoevenagel condensation. The novel compounds were characterized by 1H NMR, 13C NMR, mass, IR, and UV-visible spectral data and elemental analyses. d.c. and a.c. conduction properties of the compounds were investigated in the frequency range of 40–105 Hz an...

  13. Narcissus tazetta lectin shows strong inhibitory effects against respiratory syncytial virus, influenza A (H1N1, H3N2, H5N1) and B viruses

    Linda S M Ooi; Wing-Shan Ho; Karry L K Ngai; Li Tian; Paul K S Chan; Samuel S M Sun; Vincent E C Ooi

    2010-03-01

    Amannose-binding lectin (Narcissus tazetta lectin [NTL]) with potent antiviral activity was isolated and purified from the bulbs of the Chinese daffodil Narcissus tazetta var. chinensis, using ion exchange chromatography on diethylaminoethyl (DEAE)-cellulose, affinity chromatography on mannose–agarose and fast protein liquid chromatography (FPLC)-gel filtration on Superose 12. The purified lectin was shown to have an apparent molecular mass of 26 kDa by gel filtration and 13 kDa by SDS–PAGE, indicating that it is probably a dimer with two identical subunits. The cDNA-derived amino acid sequence of NTL as determined by molecular cloning also reveals that NTL protein contains a mature polypeptide consisting of 105 amino acids and a C-terminal peptide extension. Three-dimensional modelling study demonstrated that the NTL primary polypeptide contains three subdomains, each with a conserved mannose-binding site. It shows a high homology of about 60%–80% similarity with the existing monocot mannose-binding lectins. NTL could significantly inhibit plaque formation by the human respiratory syncytial virus (RSV) with an IC50 of 2.30 g/ml and exhibit strong antiviral properties against influenza A (H1N1, H3N2, H5N1) and influenza B viruses with IC50 values ranging from 0.20 g/ml to 1.33 g/ml in a dose-dependent manner. It is worth noting that the modes of antiviral action of NTL against RSV and influenza A virus are significantly different. NTL is effective in the inhibition of RSV during the whole viral infection cycle, but the antiviral activity of NTL is mainly expressed at the early stage of the viral cycle of influenza A (H1N1) virus. NTL with a high selective index (SI=CC50/IC50 ≥ 141) resulting from its potent antiviral activity and low cytotoxicity demonstrates a potential for biotechnological development as an antiviral agent.

  14. Acid-Mediated N-H/α,β-C(sp(3))-H Trifunctionalization of Pyrrolidine: Intermolecular [3 + 2] Cycloaddition for the Construction of 2,3-Dihydro-1H-Pyrrolizine Derivatives.

    Zheng, Kai-Lu; Shu, Wen-Ming; Ma, Jun-Rui; Wu, Yan-Dong; Wu, An-Xin

    2016-08-01

    A one-pot acid-mediated reaction has been developed for the N-H/α,β-C(sp(3))-H trifunctionalization of pyrrolidine without any metallic reagents or external oxidants. This reaction involves the intermolecular [3 + 2] cycloaddition of in situ-generated azomethine ylides with acrylic esters to provide facile access to 2,3-dihydro-1H-pyrrolizine derivatives in high yields under mild conditions. PMID:27396906

  15. Preparation, crystal and molecular structure, thermal properties of complexes of zinc and cadmium diethyldithiocarbamates with imidazole [(C2H5)2NCS2]2Zn(C3H4N2) and [(C2H5)2NCS2]2

    Complex of cadmium eithyldithiocarbamate with [(C2H5)2NCS2]2Cd(C3H4N2) composition imidazole is synthesized. Using X-ray diffraction technique one determines, that complex has molecular structure with cadmium tetragonal-pyramidal coordination (CdS4N node), imidazole is coordinated by nitrogen tertiary atom. α-CdS forms as a result of thermolysis of [(C2H5)2NCS2]2Cd(CH3H4N2) complex

  16. Characterization of protein/ligand interactions by 1H/3H exchange: application to the hAsf1/ histone H3 complex

    In the first chapter will be exposed the main current methods of identification to high debit of the interactions protein-protein. Then the methods allowing to characterize the surfaces of interaction or to determine the structures of the complexes will be listed by discussing the main advantages and the inconveniences. Our approach of characterization of the zones of interaction protein-protein is a method of 'foot-printing' 1, based on the identification and radicals' quantification formed on the residues of proteins accessible to the water. The second chapter will so discuss the development of this method of radical identification using the atom of tritium as radioactive label. Our approach will finally be validated in the third chapter by applying it to the characterization of amino acids involved in the interaction enter the human protein anti silencing factor 1 (hAsf11-156) and a fragment of the histone H3. (N.C.)

  17. Dynamics of [C{sub 3}H{sub 5}N{sub 2}]{sub 6}[Bi{sub 4}Br{sub 18}] by means of {sup 1}H NMR relaxometry and quadrupole relaxation enhancement

    Masierak, W. [Department of Physics and Material Research, University of Economy, Garbary 2, 85-229 Bydgoszcz (Poland); Florek-Wojciechowska, M. [Faculty of Food Sciences, University of Warmia and Mazury in Olsztyn, Oczapowskiego 7, 10719 Olsztyn (Poland); Oglodek, I. [Institute of Physics, Jagiellonian University, Łojasiewicza 11, 30-348 Kraków (Poland); Jakubas, R. [Faculty of Chemistry, University of Wroclaw, Joliot Curie 14, 50-383 Wroclaw (Poland); Privalov, A. F.; Kresse, B.; Fujara, F. [Institut für Festkörperphysik, TU Darmstadt, Hochschulstr. 6, 64289 Darmstadt (Germany); Kruk, D., E-mail: danuta.kruk@matman.uwm.edu.pl [Faculty of Mathematics and Computer Science, University of Warmia and Mazury in Olsztyn, Słoneczna 54, 10710 Olsztyn (Poland)

    2015-05-28

    {sup 1}H spin-lattice field cycling relaxation dispersion experiments in the intermediate phase II of the solid [C{sub 3}H{sub 5}N{sub 2}]{sub 6}[Bi{sub 4}Br{sub 18}] are presented. Two motional processes have been identified from the {sup 1}H spin-lattice relaxation dispersion profiles and quantitatively described. It has been concluded that these processes are associated with anisotropic reorientations of the imidazolium ring, characterized by correlation times of the order of 10{sup −8} s-10{sup −9} s and of about 10{sup −5} s. Moreover, quadrupole relaxation enhancement (QRE) effects originating from slowly fluctuating {sup 1}H-{sup 14}N dipolar interactions have been observed. From the positions of the relaxation maxima, the quadrupole coupling parameters for the {sup 14}N nuclei in [C{sub 3}H{sub 5}N{sub 2}]{sub 6}[Bi{sub 4}Br{sub 18}] have been determined. The {sup 1}H-{sup 14}N relaxation contribution associated with the slow dynamics has been described in terms of a theory of QRE [Kruk et al., Solid State Nucl. Magn. Reson. 40, 114 (2011)] based on the stochastic Liouville equation. The shape of the QRE maxima (often referred to as “quadrupole peaks”) has been consistently reproduced for the correlation time describing the slow dynamics and the determined quadrupole coupling parameters.

  18. In Vitro evaluation of antifungal activity of Bioactive Compound 2H-FURO [2,3-H]-1-Benzopyran-2-one against seed borne fungi of maize

    B. Kiran

    2012-03-01

    Full Text Available Antifungal activity of bioactive compound 2HFuro[ 2,3-H]-1-benzopyran-2-one recorded a significant activity at 100-1000 ppm concentration against all the ten Aspergillus species tested. A. flavus recorded complete inhibition at 100 ppm concentration, A. niger at 500 ppm, A. fumigates at 600 ppm, A. flavus oryzae and A. flavus columnaris at 700 ppm respectively. A. ochraceous and A. flavipes recorded complete inhibition at 900 ppm concentration. Compared to synthetic fungicide Captan and Thiram at 2000ppm concentration. Minimum Inhibitory Concentration (MIC of bioactive compound was in the range of 100- 900ppm concentration against all the test fungi.

  19. Both water source and atmospheric water impact leaf wax n-alkane 2H/1H values of hydroponically grown angiosperm trees

    Tipple, B. J.; Berke, M. A.; Hambach, B.; Roden, J. S.; Ehleringer, J. R.

    2013-12-01

    The extent to which both water source and leaf water 2H-enrichment affect the δ2H values of terrestrial plant leaf waxes is an area of active research as ecologists seek a mechanistic understanding of the environmental determinants of leaf wax isotope values before applying δ2H values of leaf waxes to reconstruct past hydrologic conditions. To elucidate the effects of both water source and atmospheric water vapor on δ2H values of leaf waxes for broad-leaved angiosperms, we analyzed hydrogen isotope ratios of high-molecular weight n-alkanes from two tree species that were grown throughout the spring and summer (five months) in a hydroponic system under controlled atmospheric conditions. Here, 12 subpopulations each of Populus fremontii and Betula occidentalis saplings were grown under one of six source different waters ranging in hydrogen isotope ratio values from -120 to +180 ‰ and under either 40 % or 75 % relative humidity conditions. We found n-alkane δ2H values of both species were linearly related to source water δ2H values with differences in slope associated with differing atmospheric humidity. A Craig-Gordon model was used to predict the δ2H values of leaf water and, by extension, n-alkane δ2H values under the range of growth conditions. The modeled leaf water values were found to be linearly related to observed n-alkane δ2H values with a statistically indistinguishable slope between the high and low humidity treatments. These leaf wax observations support a constant biosynthetic fractionation factor between evaporatively-enriched leaf water and n-alkanes for each species. However, we found the calculated biosynthetic fractionation between modeled leaf-water and n-alkane to be different between the two species. We submit that these dissimilarities were due to model inputs and not differences in the specific-species biochemistry. Nonetheless, these results are significant as they indicated that the δ2H value of atmospheric water vapor and

  20. Gas-phase reactions of the bare Th2+ and U2+ ions with small alkanes, CH4, C2H6, and C3H8: experimental and theoretical study of elementary organoactinide chemistry.

    Di Santo, Emanuela; Santos, Marta; Michelini, Maria C; Marçalo, Joaquim; Russo, Nino; Gibson, John K

    2011-02-16

    The gas-phase reactions of two dipositive actinide ions, Th(2+) and U(2+), with CH(4), C(2)H(6), and C(3)H(8) were studied by both experiment and theory. Fourier transform ion cyclotron resonance mass spectrometry was employed to study the bimolecular ion-molecule reactions; the potential energy profiles (PEPs) for the reactions, both observed and nonobserved, were computed by density functional theory (DFT). The experiments revealed that Th(2+) reacts with all three alkanes, including CH(4) to produce ThCH(2)(2+), whereas U(2+) reacts with C(2)H(6) and C(3)H(8), with different product distributions than for Th(2+). The comparative reactivities of Th(2+) and U(2+) toward CH(4) are well explained by the computed PEPs. The PEPs for the reactions with C(2)H(6) effectively rationalize the observed reaction products, ThC(2)H(2)(2+) and UC(2)H(4)(2+). For C(3)H(8) several reaction products were experimentally observed; these and additional potential reaction pathways were computed. The DFT results for the reactions with C(3)H(8) are consistent with the observed reactions and the different products observed for Th(2+) and U(2+); however, several exothermic products which emerge from energetically favorable PEPs were not experimentally observed. The comparison between experiment and theory reveals that DFT can effectively exclude unfavorable reaction pathways, due to energetic barriers and/or endothermic products, and can predict energetic differences in similar reaction pathways for different ions. However, and not surprisingly, a simple evaluation of the PEP features is insufficient to reliably exclude energetically favorable pathways. The computed PEPs, which all proceed by insertion, were used to evaluate the relationship between the energetics of the bare Th(2+) and U(2+) ions and the energies for C-H and C-C activation. It was found that the computed energetics for insertion are entirely consistent with the empirical model which relates insertion efficiency to the

  1. Identification and correction of spectral contamination in 2H/1H and 18O/16O measured in leaf, stem, and soil water.

    Schultz, Natalie M; Griffis, Timothy J; Lee, Xuhui; Baker, John M

    2011-11-15

    Plant water extracts typically contain organic materials that may cause spectral interference when using isotope ratio infrared spectroscopy (IRIS), resulting in errors in the measured isotope ratios. Manufacturers of IRIS instruments have developed post-processing software to identify the degree of contamination in water samples, and potentially correct the isotope ratios of water with known contaminants. Here, the correction method proposed by an IRIS manufacturer, Los Gatos Research, Inc., was employed and the results were compared with those obtained from isotope ratio mass spectrometry (IRMS). Deionized water was spiked with methanol and ethanol to create correction curves for δ(18)O and δ(2)H. The contamination effects of different sample types (leaf, stem, soil) and different species from agricultural fields, grasslands, and forests were compared. The average corrections in leaf samples ranged from 0.35 to 15.73‰ for δ(2)H and 0.28 to 9.27‰ for δ(18)O. The average corrections in stem samples ranged from 1.17 to 13.70‰ for δ(2)H and 0.47 to 7.97‰ for δ(18)O. There was no contamination observed in soil water. Cleaning plant samples with activated charcoal had minimal effects on the degree of spectral contamination, reducing the corrections, by on average, 0.44‰ for δ(2)H and 0.25‰ for δ(18)O. The correction method eliminated the discrepancies between IRMS and IRIS for δ(18)O, and greatly reduced the discrepancies for δ(2)H. The mean differences in isotope ratios between IRMS and the corrected IRIS method were 0.18‰ for δ(18)O, and -3.39‰ for δ(2)H. The inability to create an ethanol correction curve for δ(2)H probably caused the larger discrepancies. We conclude that ethanol and methanol are the primary compounds causing interference in IRIS analyzers, and that each individual analyzer will probably require customized correction curves. PMID:22006400

  2. The {sup 3}He(e,e'p){sup 2}H and {sup 4}He(e,e'p){sup 3}H reactions at high momentum transfer

    Ford, William P. [Old Dominion University, Norfolk, VA (United States); Thomas Jefferson National Accelerator Facility, Newport News, VA (United States); Schiavilla, Rocco [Old Dominion University, Norfolk, VA (United States); Thomas Jefferson National Accelerator Facility, Newport News, VA (United States); Van Orden, J. W. [Thomas Jefferson National Accelerator Facility, Newport News, VA (United States)

    2014-03-01

    We present updated calculations for observables in the processes {sup 3}He(e,e'p){sup 2}H, {sup 4}He(e,e'p){sup 3}H and {sup 4}He(e-vector, e'p-vector){sup 3}H. This update entails the implementation of improved nucleon-nucleon (NN) amplitudes to describe final state interactions (FSI) within a Glauber approximation and includes full spin-isospin dependence in the profile operator. In addition, an optical potential, which has also been updated since previous work, is utilized to treat FSI for the {sup 4}He(e,e'p){sup 3}H and {sup 4}He(e-vector, e'p-vector){sup 3}H reactions. The calculations are compared with experimental data and show good agreement between theory and experiment. Comparisons are made between the various approximations in the Glauber treatment, including model dependence due to the NN scattering amplitudes, rescattering contributions, and spin dependence. We also analyze the validity of the Glauber approximation at the kinematics the data is available, by comparing to the results obtained with the optical potential.

  3. Syntheses of [2-2H]-5-ethynyl-1-(β-D-ribofuranosyl)imidazole-4-carboxamid e and 5-ethynyl-1-([5-3H]-β-D-ribofuranosyl)imidazole-4-carboxamid e (EICAR)

    Metallation of 5-ethynyl-1-(2,3,5-tri-O-tert-butyldimethylsilyl-β-D-ribofura nosyl)imidazole-4-carboxamide (1) using n-BuLi, deuteration with deuterium oxide and removal of the tert-butyldimethylsilyl protecting groups using tetrabutylammonium fluoride yielded [2-2H]-5-ethynyl-1-(β-D-ribofuranosyl) imidazole-4-carboxamide (5a, 75 atom % deuterium). Regiospecific deprotection of the masked aldehyde N,N'-diphenylethylenediamino synthon 14 using DIAION PK212 ion-exchange resin (H+ form) yielded the aldehyde derivative (15). Reduction of the aldehyde moiety of 15 using excess [3H]NaBH4 gave the carbinol product 17. Removal of the ribofuranosyl 2,3-isopropylidene protecting group from 17 using 90% trifluoroacetic acid afforded 5-ethynyl-1-(5-3H]-β-D-ribofuranosyl) imidazole-4-carboxamide (18, 19% chemical yield, > 99% radiochemical purity, specific activity 1.56 Ci/mmol). (author)

  4. Supramolecular assembly based on a heteropolyanion: Synthesis and crystal structure of Na3(H2O)6[Al(OH)6Mo6O18]$\\cdot$2H2O

    Vaddypally Shivaiah; Samar K Das

    2005-05-01

    Synthesis and structural characterization of a polyoxometalate compound Na3(H2O)6 [Al(OH)6Mo6O18]$\\cdot$2H2O (1) have been described. Compound 1 exhibits three-dimensional network structure in the solid state, which is assembled by Anderson-type heteropolyanions, [Al(OH)6Mo6O18]$_n^{3n-}$, as building blocks sharing sodium cations. 1 possesses ``sinuous" channels occupied by supramolecular water dimers as guests. Anderson anions, sodium-coordinated water and crystal water are additionally involved in an intricate hydrogen-bonding network in the crystal of 1.

  5. Pd-Catalyzed sequential β-C(sp(3))-H arylation and intramolecular amination of δ-C(sp(2))-H bonds for synthesis of quinolinones via an N,O-bidentate directing group.

    Guan, Mingyu; Pang, Yubo; Zhang, Jingyu; Zhao, Yingsheng

    2016-05-19

    The pharmacological importance of 2-quinolinone derivatives is well known. Herein, we developed an effective protocol for the synthesis of 2-quinolinone derivatives by palladium-catalyzed sequential β-C(sp(3))-H arylation and selective intramolecular C(sp(2))-H/N-H amination starting with aryl iodides and carboxylic acids. A novel directing group, glycine dimethylamide, was used in the synthesis. We synthesized various quinolinone derivatives, including 5-substituted quinolinones, which are difficult to obtain using the traditional pathway. The directing group could be easily removed and could be readily transformed into other useful functional groups. PMID:27161570

  6. Methodology to Extract Water from Soil and Plants for Stable Isotope Ratio (18O/16O and 2H/1H) Analyses by CRDS

    As part of the activities supporting the IAEA scientific water forum held from 20-21 September 2011, the SWMCN Subprogramme organized a 4 day display from 12-15 September to raise awareness of the importance of using nuclear methodologies to address water scarcity and saving water in agriculture. The SWMCN Laboratory in the FAO/IAEA laboratories at Seibersdorf exhibited a vacuum distillation technique, which has been developed to extract water from soil and plant for isotopic analysis by using cavity ring-down spectroscopy (CRDS). This technique greatly simplifies the previously employed low temperature freezing method. In the past, isotopic measurements of water in soil and plant material could only be achieved by a tedious and complicated process involving trapping by low temperature freezing and subsequent analysis by IRMS. During the exhibition, the SWMCN Laboratory demonstrated how water from soil (sand and clay) over a range of moisture levels from field capacity to permanent wilting point and plant samples could be easily extracted and analysed for 18O and 2H using CRDS. Accurate and reproducible results have been obtained for both sand and clay soils (with precision of the CRDS being 18O and 2H), giving >99% recovery of the soil and plant water. The use of CRDS and the improved water extraction technique greatly enhanced and simplified analytical capabilities to investigate water use efficiency, something that could only be dreamt about a few years ago.

  7. 1H and 13C NMR assignments for the glycans in glycoproteins by using 2H/13C-labeled glucose as a metabolic precursor

    In order to understand the role of the glycans in glycoproteins in solution, structural information obtained by NMR spectroscopy is obviously required. However, the assignment of the NMR signals from the glycans in larger glycoproteins is still difficult, mainly due to the lack of appropriate methods for the assignment of the resonances originating from the glycans. By using [U-13C6,2H7]glucose as a metabolic precursor, we have successfully prepared a glycoprotein whose glycan is uniformly labeled with 13C and partially with D at the sugar residues. The D to H exchange ratios at the C1-C6 positions of the sugar residues have been proven to provide useful information for the spectral assignments of the glycan in the glycoprotein. This is the first report on the residue-specific assignment of the anomeric resonances originating from a glycan attached to a glycoprotein by using the metabolic incorporation of hydrogen from the medium into a glycan labeled with [U-13C6,2H7]glucose

  8. Monitoring dehydration of the organic-inorganic [(C3H7)4N][SnCl5(H2O)]·2H2O compound using simultaneous thermal and Raman studies

    Hajlaoui, S.; Chaabane, I.; Guidara, K.; Bulou, A.

    2016-07-01

    In this work we report the experimental studies of the structural phase transition in the [(C3H7)4N]SnCl5(H2O)]·2H2O compound by differential scanning calorimetric (DSC) and Raman spectroscopic. The X-ray powder diffraction study of the [(C3H7)4N][SnCl5(H2O)]·2H2O sample at room temperature showed that this compound is monoclinic and has P121/c1 space group. Differential scanning calorimetric disclosed two types of phase transitions in the temperature range 356-376 (T1) K and at 393 K (T2) characterized, by a loss of water molecules and probably a reconstruction of new anionic parts after T2 transition. The Raman scattering spectra recorded at various temperatures in the wavenumber range from 100 to 3800 cm- 1 covering the domains of existence of changes in the vicinity of the two phase transitions detected by DSC measurement. A detailed study of the spectral parameters (wave number, reduced intensity and the full width at half maximum) as a function of temperature of a chosen band, associated with (νs(Snsbnd O) + νs(Snsbnd Cl)), based on an order-disorder model allowed us to obtain information relative to the activation energy and correlation length.

  9. Monitoring dehydration of the organic-inorganic [(C3H7)4N][SnCl5(H2O)]·2H2O compound using simultaneous thermal and Raman studies.

    Hajlaoui, S; Chaabane, I; Guidara, K; Bulou, A

    2016-07-01

    In this work we report the experimental studies of the structural phase transition in the [(C3H7)4N]SnCl5(H2O)]·2H2O compound by differential scanning calorimetric (DSC) and Raman spectroscopic. The X-ray powder diffraction study of the [(C3H7)4N][SnCl5(H2O)]·2H2O sample at room temperature showed that this compound is monoclinic and has P121/c1 space group. Differential scanning calorimetric disclosed two types of phase transitions in the temperature range 356-376 (T1) K and at 393K (T2) characterized, by a loss of water molecules and probably a reconstruction of new anionic parts after T2 transition. The Raman scattering spectra recorded at various temperatures in the wavenumber range from 100 to 3800cm(-1) covering the domains of existence of changes in the vicinity of the two phase transitions detected by DSC measurement. A detailed study of the spectral parameters (wave number, reduced intensity and the full width at half maximum) as a function of temperature of a chosen band, associated with (νs(SnO)+νs(SnCl)), based on an order-disorder model allowed us to obtain information relative to the activation energy and correlation length. PMID:27070530

  10. Modelling of phase equilibria in CH4–C2H6–C3H8–nC4H10–NaCl–H2O systems

    Highlights: • A new model was established for the phase equilibria of C1–C2–C3–nC4–brine systems. • The model can reproduce of hydrocarbon–brine equilibria to high T&P and salinity. • The model can well predict H2O solubility in light hydrocarbon rich phases. - Abstract: A thermodynamic model is presented for the mutual solubility of CH4–C2H6–C3H8–nC4H10–brine systems up to high temperature, pressure and salinity. The Peng–Robinson model is used for non-aqueous phase fugacity calculations, and the Pitzer model is used for aqueous phase activity calculations. The model can accurately reproduce the experimental solubilities of CH4, C2H6, C3H8 and nC4H10 in water or NaCl solutions and H2O solubility in the non-aqueous phase. The experimental data of mutual solubility for the CH4–brine subsystem are sufficient for temperatures exceeding 250 °C, pressures exceeding 1000 bar and NaCl molalities greater than 6 molal. Compared to the CH4–brine system, the mutual solubility data of C2H6–brine, C3H8–brine and nC4H10–brine are not sufficient. Based on the comparison with the experimental data of H2O solubility in C2H6-, C3H8- or nC4H10-rich phases, the model has an excellent capability for the prediction of H2O solubility in hydrocarbon-rich phases, as these experimental data were not used in the modelling. Predictions of hydrocarbon solubility (at temperatures up to 200 °C, pressures up to 1000 bar and NaCl molalities greater than 6 molal) were made for the C2H6–brine, C3H8–brine and nC4H10–brine systems. The predictions suggest that increasing pressure generally increases the hydrocarbon solubility in water or brine, especially in the lower-pressure region. Increasing temperature usually decreases the hydrocarbon solubility at lower temperatures but increases the hydrocarbon solubility at higher temperatures. Increasing water salinity dramatically decreases the hydrocarbon solubility. The experimental solubility data for

  11. Evaluation of the Sealed-tube Low-temperature Combustion Method for the 13C/12C and 2H/1H Ratio Determinations of Cellulose Nitrate

    AUCOUR A.-M

    2001-01-01

    Traditionalluy+suggested combusion time of 1 h at 550℃ withthe sealed-tube combustion method for deternining the 13C/12C ratio of cellulose nitrate or other nitrogen-containing components could produce large negative deviation up to 1%o.Three types of cellulose are used to ascertain possible causes.The presence of nitrous oxide (N2O) formed during combus tion is most likely responsible for this deviation. Prolongation of the combustion time (at least 5 h at 550℃) and intimate coatact between copper oxide and organic matter can greatly improve the analysis precision and effectively reduce this devi ation to an acceptable level. Regardless of scattered carbon isotope data, hydrogen isotope data are all reproducible within 2‰ when this method is coupled with the high temperaure uranium reduction method. Thus, care should be taken for deternining carbon and nitrogen isotope com,positions of nitrogen-conaining substances using the low temperature sealedtube combustion method.

  12. On the Formation and Isomer Specific Detection of Propenal (C2H3CHO) and Cyclopropanone (c-C3H4O) in Interstellar Model Ices - A Combined FTIR and Reflectron Time-of-Flight Mass Spectroscopic Study

    Abplanalp, Matthew J.; Borsuk, Aleca; Jones, Brant M.; Kaiser, Ralf I.

    2015-11-01

    The formation routes of two structural isomers—propenal (C2H3CHO) and cyclopropanone (c-C3H4O)—were investigated experimentally by exposing ices of astrophysical interest to energetic electrons at 5.5 K thus mimicking the interaction of ionizing radiation with interstellar ices in cold molecular clouds. The radiation-induced processing of these ices was monitored online and in situ via Fourier Transform Infrared spectroscopy and via temperature programmed desorption exploiting highly sensitive reflectron time-of-flight mass spectrometry coupled with single photon ionization in the post irradiation phase. To selectively probe which isomer(s) is/are formed, the photoionization experiments were conducted with 10.49 and 9.60 eV photons. Our studies provided compelling evidence on the formation of both isomers—propenal (C2H3CHO) and cyclopropanone (c-C3H4O)—in ethylene (C2H4)—carbon monoxide (CO) ices forming propenal and cyclopropanone at a ratio of (4.5 ± 0.9):1. Based on the extracted reaction pathways, the cyclopropanone molecule can be classified as a tracer of a low temperature non-equilibrium chemistry within interstellar ices involving most likely excited triplet states, whereas propenal can be formed at ultralow temperatures, but also during the annealing phase via non-equilibrium as well as thermal chemistry (radical recombination). Since propenal has been detected in the interstellar medium and our laboratory experiments demonstrate that both isomers originated from identical precursor molecules our study predicts that the hitherto elusive second isomer—cyclopropanone—should also be observable toward those astronomical sources such as Sgr B2(N) in which propenal has been detected.

  13. A new synthetic approach to functionalize pyrimido[4,5-b]quinoline-2,4(1H,3H)-diones via a three-component one-pot reaction.

    Aknin, Karen; Desbène-Finck, Stéphanie; Helissey, Philippe; Giorgi-Renault, Sylviane

    2010-02-01

    Functionalized pyrimido[4,5-b]quinoline-2,4 (1H,3H)-diones were synthesized by a three-component one-pot reaction involving barbituric acid, aldehydes, and anilines. The use of commercially available anilines allowed the facile syntheses of pyrimido[4,5-b]quinolinediones substituted in all the positions on the benzene ring with electron donor or electron withdrawing groups. This straightforward method circumvents the preparation of unstable substituted 2-aminobenzaldehydes that limits the scope of previously described syntheses. Furthermore, access to the 5-substituted derivatives is now also possible starting from aliphatic or aromatic aldehydes. Our strategy and methodology offer significant and practical improvements over other methodologies. PMID:19452259

  14. Synthesis of 5,6-Dihydropyridin-2(1H-ones, 1,5,6,8,8a-Hexahydroisoquinolin-3(2H-ones and 4a,5,6,7,8,8a-Hexahydroquinolin-2(1H-ones by Intramolecular Wittig Reaction

    Nikolai V. Poendaev

    2002-02-01

    Full Text Available A new, universal and diastereospecific method has been developed for the synthesis of 5,6-dihydropyridin-2(1H-ones, 1,5,6,8,8a-hexahydroisoquinolin-3(2H-ones and 4a,5,6,7,8,8ahexahydroquinolin-2(1H-ones (4 based on the intramolecular Wittig cyclization of the triphenyphosphonium salts 2 derived from the N-(3-oxoalkyl–chloroacetamides 1.

  15. Amine-free melanin-concentrating hormone receptor 1 antagonists: Novel non-basic 1-(2H-indazole-5-yl)pyridin-2(1H)-one derivatives and mitigation of mutagenicity in Ames test.

    Igawa, Hideyuki; Takahashi, Masashi; Ikoma, Minoru; Kaku, Hiromi; Kakegawa, Keiko; Kina, Asato; Aida, Jumpei; Okuda, Shoki; Kawata, Yayoi; Noguchi, Toshihiro; Hotta, Natsu; Yamamoto, Syunsuke; Nakayama, Masaharu; Nagisa, Yasutaka; Kasai, Shizuo; Maekawa, Tsuyoshi

    2016-06-01

    To develop non-basic melanin-concentrating hormone receptor 1 (MCHR1) antagonists with a high probability of target selectivity and therapeutic window, we explored neutral bicyclic motifs that could replace the previously reported imidazo[1,2-a]pyridine or 1H-benzimidazole motif. The results indicated that the binding affinity of a chemically neutral 2H-indazole derivative 8a with MCHR1 (hMCHR1: IC50=35nM) was comparable to that of the imidazopyridine and benzimidazole derivatives (1 and 2, respectively) reported so far. However, 8a was positive in the Ames test using TA1537 in S9- condition. Based on a putative intercalation of 8a with DNA, we introduced a sterically-hindering cyclopropyl group on the indazole ring to decrease planarity, which led to the discovery of 1-(2-cyclopropyl-3-methyl-2H-indazol-5-yl)-4-{[5-(trifluoromethyl)thiophen-3-yl]methoxy}pyridin-2(1H)-one 8l without mutagenicity in TA1537. Compound 8l exerted significant antiobesity effects in diet-induced obese F344 rats and exhibited promising safety profile. PMID:27117261

  16. Characterization of protein/ligand interactions by {sup 1}H/{sup 3}H exchange: application to the hAsf{sup 1}/ histone H{sup 3} complex; Caracterisation des interactions proteine / ligand par echange {sup 1}H/{sup 3}H: application au complexe entre la proteine hAsf{sup 1} et l'histone H{sup 3}

    Mousseau, G

    2007-05-15

    In the first chapter will be exposed the main current methods of identification to high debit of the interactions protein-protein. Then the methods allowing to characterize the surfaces of interaction or to determine the structures of the complexes will be listed by discussing the main advantages and the inconveniences. Our approach of characterization of the zones of interaction protein-protein is a method of 'foot-printing' 1, based on the identification and radicals' quantification formed on the residues of proteins accessible to the water. The second chapter will so discuss the development of this method of radical identification using the atom of tritium as radioactive label. Our approach will finally be validated in the third chapter by applying it to the characterization of amino acids involved in the interaction enter the human protein anti silencing factor 1 (hAsf11-156) and a fragment of the histone H{sup 3}. (N.C.)

  17. Synthesis and molecular characterization of 5,5‧-((2,4-dichlorophenyl)methylene)bis(1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione)

    Barakat, Assem; Al-Najjar, Hany J.; Al-Majid, Abdullah Mohammed; Soliman, Saied M.; Mabkhot, Yahia Nasser; Ghabbour, Hazem A.; Fun, Hoong-Kun

    2015-03-01

    A simple, economical, and green approach to the synthesis of 5,5‧-((2,4-dichlorophenyl)methylene)bis(1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione) 4 using a tandem Aldol condensation-Michael addition process in aqueous diethylamine medium was described. The 3D structure of the latter was confirmed by single-crystal X-ray structure determination. The molecular structure of the titled compound was calculated using DFT B3LYP/6-311G(d,p) method. The calculated geometric parameters are in good agreement with the experimental data obtained from our reported X-ay structure. The two pyrimidinetrione rings have C16 and C20 atoms deviated significantly from the ring plane. The electronic spectra of the studied compound have been calculated using the TD-DFT method. The longest wavelength band (257.8 nm, f = 0.0276) occurs due to H → L (86%) transition. The 1H and 13C NMR calculated chemical shifts using GIAO method showed good correlation with the experimental data. The molecular electrostatic potential (MEP) showed that the most reactive sites for electrophilic and nucleophilic attacks are the carbonyl oxygen (O5) and the H21 atoms, respectively. The NBO calculations were performed to predict the natural atomic charges at the different atomic sites and to study the different intramolecular charge transfer (ICT) interactions occurring in the studied system. Interestingly, there is some delocalization of electron densities from the occupied σ-type NBO of the C20sbnd H21 to the unoccupied π∗-NBO of the two adjacent carbonyl groups.

  18. Metal-containing ligands for mixed-metal polymers: novel Cu(II)-Ag(I) mixed-metal coordination polymers generated from [Cu(2-methylpyrazine-5-carboxylate)2(H2O)].3H2O and silver(I) salts.

    Dong, Y B; Smith, M D; zur Loye, H C

    2000-05-01

    One Cu(II)-containing ligand and two Cu(II)-Ag(I) mixed-metal coordination polymers have been synthesized. [Cu(2-methylpyrazine-5-carboxylate)2(H2O)].3H2O (1) was obtained as a molecular complex with two uncoordinated nitrogen donors by the reaction of 2-methylpyrazine-5-carboxylate sodium with CuCl(2).2H2O in water. Compound 1 crystallized in the triclinic space group P1, with a = 10.498(2) A, b = 11.000(2) A, c = 8.1424(16) A, alpha = 98.33(3) degrees, beta = 101.83(3) degrees, gamma = 66.68(3) degrees, and Z = 2. Reactions of 1 with silver(I) salts have been studied. Two Cu(II)-Ag(I) mixed-metal coordination polymers, namely, Ag[Cu(2-methylpyrazine-5-carboxylate)2.(H2O)2](BF4) (2) and Ag[Cu(2-methylpyrazine-5-carboxylate)2.(H2O)2](NO3) (3), have been generated by treating 1 with AgBF4 and AgNO3, respectively. Compound 2 crystallized in the monoclinic space group C2/c, with a = 25.827(5) A, b = 9.6430(19) A, c = 7.4525(15) A, beta = 94.74(3) degrees, and Z = 4. Compound 3 also crystallized in the monoclinic space group C2/c, with a = 25.855(5) A, b = 9.782(2) A, c = 7.1201(14) A, beta = 96.90(3) degrees, and Z = 4. The main structural feature in both 2 and 3 is a zigzag Cu(II)-Ag(I) mixed-metal chain, in which the alternating Cu(II) and Ag(I) centers are linked by 2-methylpyrazine-5-carboxylate spacers. The effect of the nitrate counterion was illustrated by compound 3, in which a novel [Ag+...NO3-] coordination chain has been found which acts as the connector to cross-link the one-dimensional zigzag chains into a three-dimensional network. In addition, an identical interchain O-H...O hydrogen bonding system has been found in both 2 and 3 and has been shown to play a significant role in directing the alignment of the one-dimensional mixed-metal polymer chains in the crystalline state. The magnetic susceptibilities of 2 and 3 were measured and found to follow the Curie law (mu eff = 1.85 for 2 and 1.83 for 3). PMID:11428114

  19. Interaction Study of an Amorphous Solid Dispersion of Cyclosporin A in Poly-Alpha-Cyclodextrin with Model Membranes by 1H-, 2H-, 31P-NMR and Electron Spin Resonance

    Jean-Claude Debouzy

    2014-01-01

    Full Text Available The properties of an amorphous solid dispersion of cyclosporine A (ASD prepared with the copolymer alpha cyclodextrin (POLYA and cyclosporine A (CYSP were investigated by 1H-NMR in solution and its membrane interactions were studied by 1H-NMR in small unilamellar vesicles and by 31P 2H NMR in phospholipidic dispersions of DMPC (dimyristoylphosphatidylcholine in comparison with those of POLYA and CYSP alone. 1H-NMR chemical shift variations showed that CYSP really interacts with POLYA, with possible adduct formation, dispersion in the solid matrix of the POLYA, and also complex formation. A coarse approach to the latter mechanism was tested using the continuous variations method, indicating an apparent 1 : 1 stoichiometry. Calculations gave an apparent association constant of log Ka = 4.5. A study of the interactions with phospholipidic dispersions of DMPC showed that only limited interactions occurred at the polar head group level (31P. Conversely, by comparison with the expected chain rigidification induced by CYSP, POLYA induced an increase in the fluidity of the layer while ASD formation led to these effects almost being overcome at 298 K. At higher temperature, while the effect of CYSP seems to vanish, a resulting global increase in chain fluidity was found in the presence of ASD.

  20. Molecular Modeling Studies of 4,5-Dihydro-1H-pyrazolo[4,3-h] quinazoline Derivatives as Potent CDK2/Cyclin A Inhibitors Using 3D-QSAR and Docking

    Fa-Jun Song

    2010-09-01

    Full Text Available CDK2/cyclin A has appeared as an attractive drug targets over the years with diverse therapeutic potentials. A computational strategy based on comparative molecular fields analysis (CoMFA and comparative molecular similarity indices analysis (CoMSIA followed by molecular docking studies were performed on a series of 4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline derivatives as potent CDK2/cyclin A inhibitors. The CoMFA and CoMSIA models, using 38 molecules in the training set, gave r2cv values of 0.747 and 0.518 and r2 values of 0.970 and 0.934, respectively. 3D contour maps generated by the CoMFA and CoMSIA models were used to identify the key structural requirements responsible for the biological activity. Molecular docking was applied to explore the binding mode between the ligands and the receptor. The information obtained from molecular modeling studies may be helpful to design novel inhibitors of CDK2/cyclin A with desired activity.

  1. Electrochromic Type E-Paper Using Poly(1H-Thieno[3,4-d]Imidazol-2(3H-One Derivatives by a Novel Printing Fabrication Process

    Kirihiro Nakano

    2011-12-01

    Full Text Available In this study, we report poly(1H-thieno[3,4-d]imidazol-2(3H-one (pTIO derivatives for an electrochromic (EC type e-paper and its novel printing fabrication process. pTIO is a kind of conductive polymer (CP s which are known as one of the EC materials. The electrochromism of pTIO is unique, because its color in doped state is almost transparent (pale gray. A transparent state is required to show a white color in a see-through view of an EC type e-paper. An electrochromism of CP has a good memory effect which is applicable for e-paper. The corresponding monomers of CP are able to be polymerized with an electrochemical method, which be made good use of for the fabrication process of e-paper. pTIO derivatives are copolymerized with other pi-conjugated X unit, which adjusts the color of electrochromism. Finally, we fabricated a segment matrix EC display using pTIO derivatives by ink-jet printing.

  2. Synthesis and anti-proliferative activity of aromatic substituted 5-((1-benzyl-1H-indol-3-yl)methylene)-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione analogs against human tumor cell lines.

    Madadi, Nikhil Reddy; Penthala, Narsimha Reddy; Janganati, Venumadhav; Crooks, Peter A

    2014-01-15

    Based on previous SAR studies on N-benzylindole and barbituric acid hybrid molecules, we have synthesized a series of aromatic substituted 5-((1-benzyl-1H-indol-3-yl)methylene)-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione analogs (3a-i) and evaluated them for their in vitro growth inhibition and cytotoxicity against a panel of 60 human tumor cell lines. Compounds 3c, 3d, 3f and 3g were identified as highly potent anti-proliferative compounds against ovarian, renal and breast cancer cell lines with GI50 values in low the nanomolar range. The 4-methoxy-N-benzyl analog (3d) was the most active compound with GI50 values of 20 nM and 40 nM against OVCAR-5 ovarian cancer cells and MDA-MB-468 breast cancer cells, respectively. Two other analogs, 3c (the 4-methyl-N-benzyl analog) and 3g (the 4-fluoro-N-benzyl analog) exhibited equimolar potency against MDA-MB-468 cells GI50=30 nM). Analog 3f (the 4-chloro-N-benzyl analog) exhibited a GI50 value of 40 nM against renal cancer cell line A498. These results suggest that aromatic substituted N-benzylindole dimethylbarbituric acid hybrids may have potential for development as clinical candidates to treat a variety of solid tumors. PMID:24361000

  3. Measurements of the neutron electric to magnetic form-factor ratio GEn/GMn via the 2H((rvec e), e(prime)(rvec n)) 1H reaction to Q2 = 1.45-(GeV/c)2

    We report values for the neutron electric to magnetic form factor ratio, GEn/GMn, deduced from measurements of the neutron's recoil polarization in the quasielastic 2H((rvec e), e(prime)(rvec n)) 1H reaction, at three Q2 values of 0.45, 1.13, and 1.45 (GeV/c)2. The data at Q2 = 1.13 and 1.45 (GeV/c)2 are the first direct experimental measurements of GEn employing polarization degrees of freedom in the Q2 > 1 (GeV/c)2 region and stand as the most precise determinations of GEn for all values of Q2

  4. Structural polymorphism in new organic-inorganic hybrid: Pyrazolium bromoantimonates(III) [C 3N 2H 5] 6Sb 4Br 18·2H 2O (tetragonal and triclinic forms). Thermal, dielectric and proton magnetic resonance ( 1H NMR) studies on the tetragonal form

    Piecha, A.; Białońska, A.; Jakubas, R.; Medycki, W.

    2008-11-01

    Two polymorphic forms of pyrazolium bromoantimonates(III) - [C 3N 2H 5] 6Sb 4Br 18·2H 2O: α modification - tetragonal form and β modification - triclinic form, have been synthesized and structurally characterized at 100 K. The α-polymorph consists of a unique three-dimensional (3D) anionic substructure built up of cyclic tetramers and discrete chains linked to each other, three nonequivalent pyrazolium cations and water molecules. The β-polymorph is characterized by discrete cyclic anionic tetramers [Sb 4Br 18] -6, three nonequivalent cations and water molecules. The physical properties have been studied for the [C 3N 2H 5] 6Sb 4Br 18·2H 2O (α form). The differential scanning calorimetry (DSC) revealed a complex sequence of phase transitions above room temperature. The low-frequency dielectric relaxation process was found to appear at low temperatures, which was assigned to the dynamics of dipolar pyrazolium cations. The molecular motions of the pyrazolium cations in the α-polymorph were studied in a wide temperature range by means of a proton magnetic resonance ( 1H NMR) technique. Two minima of the spin-lattice relaxation time ( T1) are disclosed: at low temperatures a wide one attributed to a small-angle-libration of cations and motion of water molecules, whereas the high temperature one assigned to the reorientation of cation about its pseudo-fivefold axis.

  5. Dynamics and ferroelectric phase transition of (C{sub 3}N{sub 2}H{sub 5}){sub 5}Bi{sub 2}Br{sub 11} by means of ac calorimetry and {sup 1}H NMR relaxometry

    Przeslawski, J. [Institute of Experimental Physics, University of Wroclaw, 9 Max Born Square, 50-204 Wroclaw (Poland); Medycki, W. [Institute of Molecular Physics, PAS, M. Smoluchowskiego 17, 60-179 Poznan (Poland); Piecha, A. [Faculty of Chemistry, University of Wroclaw, Joliot-Curie 14, 50-383 Wroclaw (Poland); Jakubas, R., E-mail: ryszard.jakubas@chem.uni.wroc.pl [Faculty of Chemistry, University of Wroclaw, Joliot-Curie 14, 50-383 Wroclaw (Poland); Kruk, D. [Faculty of Mathematics and Computer Science, University of Warmia and Mazury in Olsztyn, 10-710 Olsztyn (Poland)

    2013-01-02

    Highlights: Black-Right-Pointing-Pointer The excess entropy clearly confirms an 'order-disorder' mechanism assigned to the dynamics of the imidazolium cations. Black-Right-Pointing-Pointer {sup 1}H NMR conformed dynamical heterogeneity of the imidazolium cations in low temperature phases. Black-Right-Pointing-Pointer The paraelectric-ferroelectric transition at 155 K is close to the tricritical one. -- Abstract: A quite uncommon type of heat anomaly has been disclosed by calorimetric experiments in ferroelectric crystal (C{sub 3}N{sub 2}H{sub 5}){sub 5}Bi{sub 2}Br{sub 11} close to the paraelectric-ferroelectric transition. Thermal parameters (such as the excess enthalpy ({Delta}H) and the excess entropy ({Delta}S)) of the continuous ferroelectric phase transition at ca. 155 K have been estimated and discussed. The entropy transition accompanying the ferroelectric phase transition (PT) of the order of 35 J/mol K confirms an 'order-disorder' mechanism. The ferroelectric-paraelectric PT has been described by the Landau model using the specific heat data.{sup 1}H spin-lattice relaxation at 25 MHz has been measured for this crystal in a very broad temperature range 90-420 K, covering two phase transitions (at 155 and 355 K). The relaxation data have been interpreted in terms of different dynamical properties of imidazolium cations put in structurally different environments.

  6. Layered hybrid organic-inorganic Co(II) alkylphosphonates. Synthesis, crystal structure and magnetism of the first two members of the series: Co[(CH3PO3)(H2O)] and Co[(C2H5PO3)(H2O)

    Co[(CH3PO3)(H2O)] (1) and Co[(C2H5PO3)(H2O)] (2) were prepared by the hydrothermal method and isolated as blue-violet platelet crystals. They were characterized by X-ray diffraction, FT-IR, TGA-DSC techniques and their magnetic properties studied by a dc-SQUID magnetometer. Compound (1) shows an hybrid layered structure, made of alternating inorganic and organic layers along the a-direction of the unit cell. The inorganic layers contain Co(II) ions six-coordinated by five phosphonate oxygen atoms and one from the water molecule. These layers are separated by bi-layers of methyl groups and van der Waals contacts are established between them. In compound (2), the layered hybrid structure is rather similar to that described for compound (1), but the alternation of the inorganic and organic layers is along the b-direction of the unit cell. The magnetic behavior of (1) and (2) as function of temperature and magnetic field was studied. The compounds obey the Curie-Weiss law at temperatures above 100K, the Curie C, and Weiss θ constants for the methyl derivative being C=3.36cm3Kmol-1 and θ=-53K and for the ethyl derivative C=3.62cm3Kmol-1 and θ=-75K, respectively. The observed magnetic moments for Co atom at room temperature (i.e. μeff=5.18 and 5.38 BM, respectively) are higher than those expected for a spin-only value for high spin Co(II) (S=3/2), revealing a substantial orbital contribution to the magnetic moment. The negative values of θ are an indication of the presence of antiferromagnetic exchange couplings between the near-neighbors Co(II) ions, within the layers. [Co(CnH2n+1PO3)(H2O)] (n=1,2) are 2D Ising antiferromagnets at low temperatures

  7. Crystal structure of 3-{1-[(1-allyl-1H-indazol-6-ylamino]ethylidene}-6-methyl-2H-pyran-2,4(3H-dione

    Mohamed El Ghozlani

    2014-12-01

    Full Text Available In the title compound, C18H17N3O3, the dihedral angle between the planes of the indazole ring system [maximum deviation = 0.012 (1 Å] and the pyran-2,4-dione ring is 54.03 (6°. An intramolecular N—H...O hydrogen bond closes an S(6 ring. The same H atom also participates in an intermolecular N—H...O hydrogen bond, which generates an inversion dimer. The dimers are linked by weak C—H...O contacts, thereby forming a three-dimensional network.

  8. Functional comparison of muscarinic partial agonists at muscarinic receptor subtypes hM1, hM2, hM3, hM4 and hM5 using microphysiometry

    Wood, Martyn D.; Murkitt, Karen L; Ho, Michael; Watson, Jeannette M; Brown, Frank; Hunter, A Jacqueline; Middlemiss, Derek N

    1999-01-01

    This study describes the pharmacological comparison of the muscarinic partial agonists sabcomeline, xanomeline and milameline at human cloned muscarinic receptor subtypes (hM1–5).Radioligand binding studies at the hM1–5 muscarinic receptor subtypes were compared with functional studies using microphysiometry using carbachol as the standard full agonist.In binding assays none of the compounds studied displayed preferential affinity for the M1,3,4 or M5 subtypes although carbachol was less pote...

  9. Protective Efficacy of an H5N1 Inactivated Vaccine Against Challenge with Lethal H5N1, H5N2, H5N6, and H5N8 Influenza Viruses in Chickens.

    Zeng, Xianying; Chen, Pucheng; Liu, Liling; Deng, Guohua; Li, Yanbing; Shi, Jianzhong; Kong, Huihui; Feng, Huapeng; Bai, Jie; Li, Xin; Shi, Wenjun; Tian, Guobin; Chen, Hualan

    2016-05-01

    The Goose/Guangdong-lineage H5 viruses have evolved into diverse clades and subclades based on their hemagglutinin (HA) gene during their circulation in wild birds and poultry. Since late 2013, the clade 2.3.4.4 viruses have become widespread in poultry and wild bird populations around the world. Different subtypes of the clade 2.3.4.4 H5 viruses, including H5N1, H5N2, H5N6, and H5N8, have caused vast disease outbreaks in poultry in Asia, Europe, and North America. In this study, we developed a new H5N1 inactivated vaccine by using a seed virus (designated as Re-8) that contains the HA and NA genes from a clade 2.3.4.4 virus, A/chicken/Guizhou/4/13(H5N1) (CK/GZ/4/13), and its six internal genes from the high-growth A/Puerto Rico/8/1934 (H1N1) virus. We evaluated the protective efficacy of this vaccine in chickens challenged with one H5N1 clade 2.3.2.1b virus and six different subtypes of clade 2.3.4.4 viruses, including H5N1, H5N2, H5N6, and H5N8 strains. In the clade 2.3.2.1b virus DK/GX/S1017/13-challenged groups, half of the vaccinated chickens shed virus through the oropharynx and two birds (20%) died during the observation period. All of the control chickens shed viruses and died within 6 days of infection with challenge virus. All of the vaccinated chickens remained healthy following challenge with the six clade 2.3.4.4 viruses, and virus shedding was not detected from any of these birds; however, all of the control birds shed viruses and died within 4 days of challenge with the clade 2.3.4.4 viruses. Our results indicate that the Re-8 vaccine provides protection against different subtypes of clade 2.3.4.4 H5 viruses. PMID:27309064

  10. Synthesis and crystal structure of a copper complex with (E)-2-(4-(1H-1,2,4-triazol-1-yl)benzylidene)-3, 4-dihydronaphthalen-1(2H)-one ligand

    Sun, Shu-Wen, E-mail: sunsw0819@163.com [Yuncheng University, Department of Applied Chemistry (China); Zhang, Xiao, E-mail: zhangx@hit.edu.cn [Harbin Institute of Technology, Academy of Fundamental and Interdisciplinary Science (China); Wang, Gao-Feng [Yuncheng University, Department of Applied Chemistry (China)

    2015-12-15

    The title compound, C{sub 35}H{sub 23}CuF{sub 6}N{sub 3}O{sub 5}S{sub 2} (1), was synthesized by the reaction of Cu(tta){sub 2} and L{sup 1}, (L{sup 1} = (E)-2-(4-(1H-1,2,4-triazol-1-yl)benzylidene)-3, 4-dihydronaphthalen-1(2H)-one) in the dichloromethane solution. It crystallizes in the monoclinic, space group P2{sub 1}/c with a = 33.8388(5), b = 9.3874(2), c = 21.8194(4) Å, β = 95.522(2), V = 6898.9(2) Å{sup 3}, Z = 8, D{sub x} = 1.554 Mg/m{sup 3}, F(000) = 3272, µ = 0.834 mm{sup –1}, R{sub 1} = 0.0639, wR{sub 2} = 0.1637. The copper(II) ion of 1 is in a distorted square-pyramidal environment with four O atoms of the two tta ligands and one N atom of triazole ligand L{sup 1}. Single-crystal X-ray diffraction data revealed that the hydrogen bonds, weak C–H···π and π···π interactions in the crystals link the coordination units to form 3D supramolecular structures.

  11. Synthesis and crystal structure of a copper complex with ( E)-2-(4-(1 H-1,2,4-triazol-1-yl)benzylidene)-3,4-dihydronaphthalen-1(2 H)-one ligand

    Sun, Shu-Wen; Zhang, Xiao; Wang, Gao-Feng

    2015-12-01

    The title compound, C35H23CuF6N3O5S2 ( 1), was synthesized by the reaction of Cu( tta)2 and L 1, ( L 1 = ( E)-2-(4-(1 H-1,2,4-triazol-1-yl)benzylidene)-3,4-dihydronaphthalen-1(2 H)-one) in the dichloromethane solution. It crystallizes in the monoclinic, space group P21/ c with a = 33.8388(5), b = 9.3874(2), c = 21.8194(4) Å, β = 95.522(2), V = 6898.9(2) Å3, Z = 8, D x = 1.554 Mg/m3, F(000) = 3272, µ = 0.834 mm-1, R 1 = 0.0639, wR 2 = 0.1637. The copper(II) ion of 1 is in a distorted square-pyramidal environment with four O atoms of the two tta ligands and one N atom of triazole ligand L 1. Single-crystal X-ray diffraction data revealed that the hydrogen bonds, weak C-H···π and π···π interactions in the crystals link the coordination units to form 3D supramolecular structures.

  12. Synthesis and Crystal Structure of α-(-(1,2,4-Triazol-1H-yl)-ρ-chloro Acetophenone, [ClC6H4COCH2(C2H2N3)

    建方方; 李艳; 肖海玲; 孙萍萍

    2003-01-01

    The title compound [ClC6H4COCH2(C2H2N3)] has been prepared and characterized by elemental analysis, IR spectrum and X-ray studies. It crystallizes in the monoclinic system, space group P21/c with Mr = 221.64 (C10H8ClN3O), a = 13.420(3), b = 9.720(2), c = 7.900(2)(A°),β= 92.00(3)o, V = 1029.9(4)(A°)3, Z = 4, Dc = 1.429 g/cm3, F(000) = 456,μ = 0.345 mm-1, R = 0.0435 and wR=0.0894. The total reflections were 1949 and the independent ones were 1805 (Rint=0.0340), of which 800 were observed with I > 2σ(I). The crystal structure consists of α-(1,2,4-triazol-1H- yl)-(-chloro-acetophenone. The existence of π conjugated systems in the molecule affects partly the bond lengths. The triazole and phenyl rings form the dihedral angle of 77.34o. The molecules of the title compound connect to each other through extensive hydrogen bonds to form a two-dimensional structure. Elemental analysis and IR spectra are in good agreement with the structure data.

  13. 87Sr/86Sr, 18O, 2H and 3H as tracers for genesis and saturation history of intruding groundwater in evaporitic deposits of the German Zechstein basin

    Full text: Salt mines in evaporitic deposits of the Permian Zechstein basin might be subject to flooding if formation water seeps into the mine openings through fore instance tectonically induced fractures.We apply several isotopic tracers to localize the sources of intrusions and to reconstruct the genesis and evolution of such brines. The evolution from formation water to brine comprises several starting points for isotopic tracers. Once the water infiltrates the salt rock, it starts to solute and concentrate various constituents and extractives of the drained deposits, and later on precipitations could occur. This non-linear solution and partly undersaturation poses a problem to the regular tracing methods. The element content might provide only limited indications on the source, which can be an aquifer or a large brine occurrence within the deposits. An aggravating factor is that such inclusions must not be of Permian age. The draining fractures can be closed in direction of the aquifer while enclosing liquids in different sized caverns or jointed rocks. However, these confined volumes of fluids pose only a limited risk for flooding. A combination of isotopic tracers, which provide indications on meteoric water, mixed water, connate water and a mixture of all, has to be contemplated: The cosmogenic radionuclide tritium 3H (τ = 12.35 yr) indicates -if present- a direct connection to the earths surface. The stable isotopes 18O and 2H can give clues to the type of water when related to older data. We have applied 87Sr/86Sr isotopes as an additional tool to further define the source. Recent 87Sr/86Sr analyzes of one brine inflow in a potash mine in the upper Permian Zechstein series suggest that the Sr isotope composition is rather affected by salt clay detritus than by halite or anhydrite. Other data show variations according to several isotopic seawater curves of Permian age. A combination of different isotopic tools may help to further delimit the source

  14. N'-((2-(6-bromo-2-oxo-2H-chromen-3-yl)-1H-indol-3-yl)methylene)benzohydrazide as a probable Bcl-2/Bcl-xL inhibitor with apoptotic and anti-metastatic potential.

    Kamath, Pooja R; Sunil, Dhanya; Ajees, A Abdul; Pai, K S R; Biswas, Shubankar

    2016-09-14

    A wide number of marketed drugs and drug candidates in cancer clinical development contain halogen substituents. The aim of the present study was to synthesize a series of halogen incorporated indole-coumarin hybrid schiff bases - N'-((2-(2-oxo-2H-chromen-3-yl)-1H-indol-3-yl)methylene)benzohydrazides and to investigate their apoptotic and anti-migratory potential in human breast adenocarcinoma cells as well as to examine their Bcl-2 and Bcl-xL protein binding ability via in silico docking. Hybrid 5g with a bromine atom in position-7 of coumarin ring displayed significant dose dependent cytotoxic activity with high selectivity to MCF-7 cells in MTT assay. Cell cycle progression analysis of 5g treated cells using flow cytometer exhibited a cell cycle arrest in the S phase and accumulation of cells in the subG1 phase. The apoptotic mode of cell death induced by 5g was further confirmed by Annexin-V staining assay. The wound healing assay revealed a profound impairment in the migration of MCF-7 cells presumably due to down-regulation of Bcl-2 and Bcl-xL proteins induced by 5g as observed in immunoblotting analysis. SAR studies of these hybrid molecules based on cell viability and docking were also probed. The most active pharmacophore 5g was found to bind favourably to Bcl-2 and Bcl-xL in docking simulation analysis suggesting it to be a probable small molecule Bcl-2/Bcl-xL inhibitor and a potential lead for breast cancer chemotherapy with apoptotic and anti-metastatic properties. PMID:27187865

  15. Synthesisi of N-{4-[6-nitro-1,3-dione-1H-benz[de]isoquinolin-2(3H)-yl)phenyl}-N′-phenylurea and Its Recognition Ability on Anion%N-{4-[6-硝基-1,3-二酮-1H-苯并[de]异喹啉-2(3H)-基]苯基}-N′-苯基脲的合成及其对阴离子的识别性能

    罗俊君; 刘佳; 任君

    2010-01-01

    以苊为原料,经硝化、氧化、缩合和取代反应合成了以萘酰亚胺作为分子荧光基团,脲作为识别基团的新型荧光化学传感器分子--N-{4-[6-硝基-1,3-二酮-1H-苯并[de]异喹啉-2(3H)-基]苯基}-N′-苯基脲(1),其结构经~1H NMR和IR表征.运用荧光滴定法测试了1对阴离子(F~-, Cl~-, Br~-和I~-)的识别能力.结果表明,1对F-具有较好的选择识别性能.

  16. Contributions of excited {sup 6}Li and {sup 7}Li nuclei to the production of {sup 4}He+{sup 2}H and {sup 4}He+{sup 3}H systems in {sup 16}O{sub p} collisions at a momentum of 3.25 GeV/c per nucleon

    Olimov, K., E-mail: olimov@uzsci.net [Uzbek Academy of Sciences, Physical-Technical Institute, Fizika-Solntse Research and Production Association (Uzbekistan); Glagolev, V. V. [Joint Institute for Nuclear Research (Russian Federation); Gulamov, K. G.; Lutpullaev, S. L.; Kurbanov, A. R.; Olimov, A. K.; Petrov, V. I.; Yuldashev, A. A. [Uzbek Academy of Sciences, Physical-Technical Institute, Fizika-Solntse Research and Production Association (Uzbekistan)

    2013-07-15

    New experimental data on the cross sections for the yield of excited {sup 6}Li* and {sup 7}Li* nuclei and on their contributions to the production of {sup 4}He + {sup 2}H and {sup 4}He+{sup 3}H light dinuclear systems in {sup 16}O{sub p} collisions at a momentumof 3.25 A GeV/c per nucleon are presented.

  17. Thermostable molecular sieves, silicoaluminophosphate (SAPO)-34, for the removal of NOx with C{sub 3}H{sub 6} in the coexistence of O{sub 2}, H{sub 2}O, and SO{sub 2}

    Ishihara, Tatsumi; Kagawa, Masaru; Hadama, Fumiaki; Nishiguchi, Hiroyasu; Ito, Masami; Takita, Yusaku [Oita Univ. (Japan)

    1997-01-01

    Selective reduction of NO with C{sub 3}H{sub 6} under an oxidizing atmosphere was studied over various Cu ion-exchanged molecular sieves. All examined Cu ion-exchanged catalysts are active for NO reduction with C{sub 3}H{sub 6} in a large excess of O{sub 2}; however, the temperature at the maximum NO conversion depends on the kind of molecular sieves. In particular, it was found that Cu-SAPO-34 is sometimes more active than Cu-ZSM-5. Thermal stability of SAPO-34 was extremely high, and consequently, decrease in the activity to NO selective reduction on Cu-SAPO-34 was negligible over 60 h at 673 K in an atmosphere containing 15 vol % H{sub 2}O. After thermal treatment at 1,073 K in a humidified atmosphere, decrease in the activity to NO reduction was also small. Although the activity of Cu-SAPO-34 to NO reduction was decreased slightly with the coexistence of SO{sub 2}, it is expected that the activity of Cu-SAPO-34 is sustained over a long period.

  18. Bis(2-{[3-methyl-4-(2,2,2-trifluoroethoxy-2-pyridyl]methylsulfanyl}-1H,3H+-benzimidazolium 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate

    Q. N. M. Hakim Al-arique

    2010-06-01

    Full Text Available The title salt, 2C16H15F3N3OS+·C6Cl2O42−, is composed of two independent cations of a lansoprazole {systematic name 2-([3-methyl-4-(2,2,2-trifluoroethoxypyridin-2-yl]methylsulfinyl-1H-benzo[d]imidazole} intermediate and a dianion of chloranilic acid. In the cations of the lansoprazole intermediate, the dihedral angles between the least-squares planes of the pyridine and benzimidazole rings are 11.1 (6 and 13.1 (5°, respectively. The dihedral angles between the mean plane of the benzene ring in the chloranilic acid dianion and the pryidine and benzimidazole rings of the two lansoprazole intermediate groups are 71.8 (1/80.5 (7 and 74.2 (4/74.8 (6°. In addition to ionic bond interactions, the lansoprazole intermediate and chloranilic ions are connected by strong N—H...O hydrogen bonds, which produce a set of extended O—H...O—H...O—H chains along the b axis in the (011 plane. In addition, weak C—H...O, C—H...F, N—H...Cl and π–π [centroid–centroid distances = 3.5631 (15, 3.8187 (13, 3.7434 (17 and 3.842 (2 Å] intermolecular interactions are observed, which contribute to crystal packing stability.

  19. An efficient synthesis of novel 3’-substituted 2-aryl-5-methyl-5'thioxo-[4,4'-bi-4H-1,2,4-triazol]-3(1'H, 2H-ones

    RAVINDRA R. KAMBLE

    2006-04-01

    Full Text Available Asimple and high yieldingmethod for the integration of two 1,2,4-triazole rings (10a–l has been developed starting from 3-arylsydnones (1a–d. Confirmation for the structures of the newly synthesised compounds was provided by their physical, analytical and spectral data (IR, 1H NMR, 13C NMR and MS.

  20. Synthesis and Antimicrobial Activity of 2-[2-(2,6-dichloro phenyl)amino]benzyl-3-(5-substituted phenyl-4,5-dihydro-1H-pyrazol-3-yl-amino)-6,8-dibromoquinazolin-4(3H)ones.

    Patel, Nb; Patel, Jc; Barat, Gg

    2010-04-01

    A series of 2-[2-(2,6-dichlorophenyl)amino]benzyl-3-(5-substituted phenyl-4,5-dihydro-1H-pyrazol-3-yl-amino)-6,8-dibromoquinazolin-4(3H) ones 6a-m have been synthesized by the reaction of 2-[2-(2,6-dichlorophenyl)amino]benzyl-3-substituted phenylacrylamido-6,8-dibromoquinazolin-4(3H) ones 5a-m with hydrazine hydrate in the presence of glacial acetic acid. The chalcones 5a-m were prepared by the condensation of 2-[2-(2,6-dichlorophenyl)amino]benzyl-3-acetamido-6,8-dibromoquinazolin-4(3H)one 4 with different substituted aromatic aldehyde. The benzoxazinone 2 was synthesized from 2-[2-(2,6-dichlorophenyl)amino]phenyl acetyl chloride 1 on treatment with 3,5-dibromoanthranilic acid in pyridine, which on reaction with hydrazine hydrate and then on acetylation reaction yielded 4. The structures of these compounds have been elucidated by elemental analyses, IR, and NMR spectral data. The title compounds pyrazolyl-quinazolin-4(3H)ones 6a-m were evaluated for their antibacterial and antifungal activities in vitro. PMID:21264122

  1. Sequence-specific assignment of histidine and tryptophan ring 1H, 13C and 15N resonances in 13C/15N- and 2H/13C/15N-labelled proteins

    Methods are described to correlate aromatic 1Hδ2/13Cδ2 or 1Hε1/15Nε1 with aliphatic 13Cβ chemical shifts of histidine and tryptophan residues, respectively. The pulse sequences exclusively rely on magnetization transfers via one-bond scalar couplings and employ [15N, 1H]- and/or [13C, 1H]-TROSY schemes to enhance sensitivity. In the case of histidine imidazole rings exhibiting slow HN-exchange with the solvent, connectivities of these proton resonances with β-carbons can be established as well. In addition, their correlations to ring carbons can be detected in a simple [15N, 1H]-TROSY-H(N)Car experiment, revealing the tautomeric state of the neutral ring system. The novel methods are demonstrated with the 23-kDa protein xylanase and the 35-kDa protein diisopropylfluorophosphatase, providing nearly complete sequence-specific resonance assignments of their histidine δ-CH and tryptophan ε-NH groups

  2. [3H]imidacloprid: synthesis of a candidate radioligand for the nicotinic acetylcholine receptor

    Imidacloprid is an exceptionally potent insecticide known from physiological studies to act at the nicotinic acetylcholine receptor. To prepare [3H]imidacloprid as a candidate radioligand, 6-chloronicotinoyl chloride was reduced with NaB2H4 (in model studies) or NaB3H4 in absolute ethanol to 2-chloro-5-pyridinylmethanol which was transformed to 2-chloro-5-chloromethylpyridine on refluxing with thionyl chloride. Coupling with 4,5-dihydro-N-nitro-1H-imidazol-2-amine then gave [2H2]imidacloprid incorporating about 95% of the deuterium or [3H2]imidacloprid (25 Ci/mmol) in 80% radiochemical yield. In studies not detailed here [3H] imidacloprid was found to undergo high affinity, specific and saturable binding to a site in insect brain. (author)

  3. 1-{[(Cyclohexyloxycarbonyl]oxy}ethyl 3-{[2′-(2-ethyl-2H-tetrazol-5-ylbiphenyl-4-yl]methyl}-2-oxo-2,3-dihydro-1H-benzimidazole-4-carboxylate

    A. Mohan

    2010-04-01

    Full Text Available In the title compound, C33H34N6O6, the dihydrobenzimidazol-2-one ring system is essentially planar (r.m.s. deviation = 0.021 Å. The cyclohexane ring adopts a chair conformation. In the 5-(biphenyl-2-yl-2H-tetrazole fragment, the tetrazole ring is twisted away from the attached benzene ring by 35.73 (11° and the two benzene rings form a dihedral angle of 68.00 (9°. An intramolecular C—H...O interaction is observed. In the crystal, the molecules are linked into a zigzag chain running along the b axis by intermolecular N—H...O hydrogen bonds.

  4. In Silico Identification of Highly Conserved Epitopes of Influenza A H1N1, H2N2, H3N2, and H5N1 with Diagnostic and Vaccination Potential

    José Esteban Muñoz-Medina

    2015-01-01

    Full Text Available The unpredictable, evolutionary nature of the influenza A virus (IAV is the primary problem when generating a vaccine and when designing diagnostic strategies; thus, it is necessary to determine the constant regions in viral proteins. In this study, we completed an in silico analysis of the reported epitopes of the 4 IAV proteins that are antigenically most significant (HA, NA, NP, and M2 in the 3 strains with the greatest world circulation in the last century (H1N1, H2N2, and H3N2 and in one of the main aviary subtypes responsible for zoonosis (H5N1. For this purpose, the HMMER program was used to align 3,016 epitopes reported in the Immune Epitope Database and Analysis Resource (IEDB and distributed in 34,294 stored sequences in the Pfam database. Eighteen epitopes were identified: 8 in HA, 5 in NA, 3 in NP, and 2 in M2. These epitopes have remained constant since they were first identified (~91 years and are present in strains that have circulated on 5 continents. These sites could be targets for vaccination design strategies based on epitopes and/or as markers in the implementation of diagnostic techniques.

  5. Syntheses of [5-2H]-uracil, [5-2H]-cytosine, [6-2H]-uracil and [6-2H]-cytosine

    Syntheses of [5-2H]-, [6-2H]-uracil and [5-2H]-, [6-2H]-cytosine were investigated. The catalytic reaction of uracil or cytosine with 2H2 gas in alkaline media gave rise to [6-2H]-compounds almost exclusively. On the other hand, the reaction of 5-bromouracil or 5-bromocytosine with 2H2 gas gave rise to a mixture of [5-2H]-, [6-2H]- and [5-2H, 6-2H]-compounds depending on the experimental conditions. By controlling the temperature, the pressure of 2H2 gas and the amount of catalyst, [5-2H]-uracil and [5-2H]-cytosine were obtained. The isotopic distribution in each product was measured by 1H NMR spectroscopy combined with an HPLC method. (author)

  6. Identification of 2-(2-(1-naphthoyl)-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5(2H)-yl)acetic acid (setipiprant/ACT-129968), a potent, selective, and orally bioavailable chemoattractant receptor-homologous molecule expressed on Th2 cells (CRTH2) antagonist.

    Fretz, Heinz; Valdenaire, Anja; Pothier, Julien; Hilpert, Kurt; Gnerre, Carmela; Peter, Oliver; Leroy, Xavier; Riederer, Markus A

    2013-06-27

    Herein we describe the discovery of the novel CRTh2 antagonist 2-(2-(1-naphthoyl)-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5(2H)-yl)acetic acid 28 (setipiprant/ACT-129968), a clinical development candidate for the treatment of asthma and seasonal allergic rhinitis. A lead optimization program was started based on the discovery of the recently disclosed CRTh2 antagonist 2-(2-benzoyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5(2H)-yl)acetic acid 5. An already favorable and druglike profile could be assessed for lead compound 5. Therefore, the lead optimization program mainly focused on the improvement in potency and oral bioavailability. Data of newly synthesized analogs were collected from in vitro pharmacological, physicochemical, in vitro ADME, and in vivo pharmacokinetic studies in the rat and the dog. The data were then analyzed using a traffic light selection tool as a visualization device in order to evaluate and prioritize candidates displaying a balanced overall profile. This data-driven process and the excellent results of the PK study in the rat (F = 44%) and the dog (F = 55%) facilitated the identification of 28 as a potent (IC50 = 6 nM), selective, and orally available CRTh2 antagonist. PMID:23721423

  7. Two fumarato-bridged Co(II) coordination polymers: syntheses, crystal structures and properties of Co(H2O)4L and [Co3(H2O)4(OH)2L2]·2H2O with H2L-HOOCCH-CHCOOH

    Two fumarato-bridged Co(II) coordination polymers Co(H2O)4L 1 and [Co3(H2O)4(OH)2L2]·2H2O 2 with H2L-HOOCCH-CHCOOH were prepared. Complex 1 consists of polymeric chains ∞1[Co(H2O)4(C4H2O4)2/2], which result from octahedrally coordinated Co atoms bridged by bis-monodentate fumarate anions and are assembled by interchain hydrogen bonds. Within 2, the edge-shared Co2O10 bi-octahedra are connected to the CoO6 octahedra to form 1D cobalt oxide chains and 3D open framework generated from the chains inter-linked by bis-bidentate fumarate anions displays rhombic tunnels, which are filled with the lattice H2O molecules. Thermal and magnetic behaviors of both the title coordination polymers are discussed. Crystal data: (1) monoclinic, P21/c, Z=4, a=7.493(1) A, b=14.377(1) A, c=7.708(1) A, β=99.54(1) deg., V=818.9(2) A3, R1=0.0304, and wR2=0.0669 for 1487 observed reflections (I≥2σ(I)) out of 1877 unique reflections; (2) monoclinic, P21/c, Z=2, a=6.618(1) A, b=8.172(2) A, c=15.578(3) A, β=96.30(3) deg., V=837.4(3) A3, R1=0.0360 and wR2=0.0663 for 1442 observed reflections (I≥2σ(I)) out of 1927 unique reflections

  8. (3aS,7aS-5-[(S-3,3,3-Trifluoro-2-methoxy-2-phenylpropanoyl]-2,3,4,5,6,7-hexahydro-1H-pyrrolo[3,4-c]pyridin-3(2H-one monohydrate

    Huichun Zhu

    2010-01-01

    Full Text Available rac-Benzyl 3-oxohexahydro-1H-pyrrolo[3,4-c]pyridine-5(6H-carboxylate was separated by chiral chromatography, and one of the enantiomers ([α]22D = +10° was hydrogenated in the presence of Pd/C in methanol, producing octahydro-3H-pyrrolo[3,4-c]pyridin-3-one. The latter was reacted with (2R-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl chloride [(R-(−-Mosher acid chloride], giving rise to the title compound, C17H19F3N2O3·H2O. The present structure established the absolute configuration of the pyrrolopiperidine fragment based on the known configuration of the (R-Mosher acid chloride. The piperidine ring has a somewhat distorted chair conformation and is cis-fused with the five-membered envelope-shaped ring; the plane of the exocyclic amide bond is approximately orthogonal to the plane of the phenyl ring, making a dihedral angle of 82.31 (3°. The water molecule acts as an acceptor to the proton of the amino group in an N—H...O interaction, and as a double proton donor in O—H...O hydrogen bonds, generating infinite bands along the a axis.

  9. nsilico biological evaluation of newly synthesized 1'-(4-Br omophenyl-4'- {4-[(2-oxo-1,2,3,4-tetrahydronaphthalen-2-ylidene methyl] phenyl}-3'',4''- dihydroacenaphthylene-1-spiro-2'-pyrrolidine-3'-spi ro-2''-naphthalene- 2,1''(1H,2''H-dione against fungal target

    Saravanan B

    2014-03-01

    Full Text Available Fungal infection is the commnest problem everywhere. Depending on the types of starin involves the strategy applies. Various spectral antibiotics have been incorporated as antifungals but fail to inhibit. This pilot study establishes the new synthesied compound 1'-(4-Bromophenyl-4'-{4-[(2-oxo-1,2,3,4-tetrahydronaphthalen-2-ylidenemethyl]phenyl}-3'',4''-dihydroacenaphthylene-1-spiro-2'-pyrrolidine-3'-spiro-2''-naphthalene-2,1''(1H,2''H-dione tested against the fungal target. Selected target retrieved from database and selected using biosynthetic pathways by using the cellular mechanism. This can be act as a check point to interrupt the pathway. Newly introduced pyrolidine based compound were dock with the glucose 6 phosphate synthase insilico docking tools and analyzed by X ray crystallography. Docking by molegro virualdocker (MVD shows good docking score and poses. It shows -141kcal/mol in first pose whichconsiders as a based score and structure based binding site. In conclusion, the synthesized compound can designate as drug.

  10. Measurement of 3hJNC' connectivities across hydrogen bonds in a 30 kDa protein

    A method is described which permits detection of 3h JNC' scalar couplings across hydrogen bonds in larger, perdeuterated proteins. The experiment is demonstrated for the uniformly 2 H/13C/15N-enriched 30 kDa ribosome inactivating protein MAP30. The 3h JNC' interactions are smaller than 1 Hz, but their detection in an HNCO experiment is made possible through the use of constructive interference between the 15N chemical shift anisotropy and 1 H-15N dipole-dipole relaxation mechanisms in a manner similar to that of recently proposed TROSY schemes. Sensitivity of the HNCO experiment depends strongly on the 15 N transverse relaxation rate of the downfield 15 N multiplet component and on the amide proton T1. In perdeuterated MAP30 at 40 deg. C, the average TROSY T2 was 169 ms at 750 MHz 1 H frequency, and a wide range of longitudinal relaxation rates was observed for the amide protons

  11. Main: HEXMOTIFTAH3H4 [PLACE

    Full Text Available HEXMOTIFTAH3H4 S000053 11-May-2006 (last modified) kehi hexamer motif found in promoter of wheat ... S; Binding with HBP-1A and HBP-1B; Binding site of wheat ... (T.a.) nuclear protein HBP-1 (histone DNA binding ... t not of replication-independent expression of the wheat ... histone H3 gene; See S000076, S000267; Rice OBF1-h ...

  12. Photodisintegration of 3H and 3He

    The photoneutron cross sections for 3H and 3He have been measured from threshold to approx. 25 MeV with monoenergetic photons from the annihilation in flight of fast positrons at the LLL Electron-Positron Linear Accelerator facility. These reactions include the two-body breakup of 3H and the three-body breakup of both 3H and 3He; these measurements for 3H are the first to span the energy region across the peaks of the cross sections. An efficient BF3-tube-and-paraffin neutron detector and high-pressure gaseous samples of several moles each (the activity of the 3H sample was approx. 200,000 Ci) were employed in these measurements. Measurements on 16O and 2H also were performed to verify the absolute cross-section scale. The results, when compared with each other and with results for the two-body breakup cross section for 3He from the literature, show that the two-body breakup cross sections for 3H and 3He have nearly the same shape, but the one for 3He lies lower in magnitude; the three-body breakup cross section for 3He lies higher in magnitude and is broader in the peak region and also rises less sharply from threshold than that for 3H; and these measured differences between the cross sections for the breakup modes largely compensate in their sum, so that the total photon absorption cross sections for 3H and 3He are nearly the same in both size and shape at energies near and above their peaks. Theoretical results from the literature disagree with the experimental results to a certain extent over the entire photon-energy region for which the photoneutron cross sections were measured. 50 figures, 7 tables

  13. Thermodynamic study of (alkyl esters + α,ω-alkyl dihalides) VII. HmE and VmE for 20 binary mixtures {xCu-1H2u-1CO2C3H7 + (1 - x)α,ω-ClCH2(CH2)v-2CH2Cl}, where u = 1 to 4, α = 1 and v = ω = 2 to 6. An analysis of behavior using the COSMO-RS methodology

    Summary: Excess enthalpies HmE and excess volumes VmE obtained at a temperature of 298.15 K and atmospheric pressure are presented for a set of 20 binary mixtures comprised of the first four propyl esters, Cu-1H2u-1COOC3H7 (u = 1 to 4), and five α,ω-dichloroalkanes, ClCH2(CH2)v-2CH2Cl (v = 2 to 6). All the mixtures are exothermic except for those corresponding to propyl methanoate with v ≥ 4. The VmE are positive in most mixtures except for those where v = 4, 5, 6, for VmEmE with v, while the increase in u produces a greater exothermicity in the mixing process, which becomes inverted for propyl butanoate. The variation in VmE with the chain length of the compounds of the mixtures studied is not regular since both the enthalpic and the volumetric effects are due to interactions of different nature, positive and negative. Interpretation of the behavior was assisted by applying the quantum-chemistry method COSMO-RS. This method describes qualitatively and quantitatively the contribution of the different types of interactions, electrostatic, van der Waals, and those due to the (Cl, Cl) bond in the dihalide, and the influence of the ester and dichloroalkane chains. This information was also useful to adequately modify the application of the UNIFAC group contribution model, proposing parameters for the Cl, Cl/carboxylate interaction that vary with the chain length of the compounds involved. With this modification, the results estimated by UNIFAC model can be considered good

  14. Muon capture on 3H

    Golak, J; Witala, H; Topolnicki, K; Kamada, H; Nogga, A; Marcucci, L E

    2016-01-01

    The muon capture on 3H leading to muonic neutrino and three neutrons in the final state is studied under full inclusion of final state interactions. Predictions for the three-body break-up of 3H are calculated with the AV18 potential, augmented by the Urbana IX three-nucleon force. Our results are based on the single nucleon weak current operator comprising the dominant relativistic corrections. This work is a natural extension of our investigations of the muon capture on 3He leading to 3H or n+d or n+n+p and muonic neutrino in the final state, presented in Phys. Rev. C90, 024001 (2014).

  15. 4-Phenyl-1H-imidazole-2(3H-thione

    Anita M. Owczarzak

    2012-06-01

    Full Text Available In the asymmetric unit of the title compound, C9H8N2S, there are four symmetry-independent molecules (Z′ = 4. The geometrical features of these molecules are quite similar: in the normal probability plots the R2 correlation factors for bond lengths and angles are generally around 0.95. The twist angles between the imidazole and phenyl rings (which are planar within 3σ range from 9.0 (6 to 13.1 (5°. In the crystal, pairs of independent molecules are joined by linear N—H...S and weak C—H...S hydrogen bonds, forming infinite ribbons, of the type ∼ABABAB∼ and ∼CDCDCD∼, propagating along [110]. Second-order hydrogen-bonded R22(8 rings are formed via interweaving infinite C22(8 chains.

  16. Crystal structure of 6-chloro-5-isopropylpyrimidine-2,4(1H,3H-dione

    Nadia G. Haress

    2014-11-01

    Full Text Available In the molecule of the title compound, C7H9ClN2O2, the conformation is determined by intramolecular C—H...O and C—H...Cl hydrogen bonds, which generate S(6 and S(5 ring motifs. The isopropyl group is almost perpendicular to the pyrimidine ring with torsion angles of −70.8 (3 and 56.0 (3°. In the crystal, two inversion-related molecules are linked via a pair of N—H...O hydrogen bonds into R22(8 dimers; these dimers are connected into chains extending along the bc plane via an additional N—H...O hydrogen bond and weaker C—H...O hydrogen bonds. The crystal structure is further stabilized by a weak π–π interaction [3.6465 (10 Å] between adjacent pyrimidine-dione rings arranged in a head-to-tail fashion, producing a three-dimensional network.

  17. Proton dynamics at low and high temperatures in a novel ferroelectric diammonium hypodiphosphate (NH4)2H2P2O6 (ADhP) as studied by 1H spin-lattice relaxation time and second moment of NMR line

    Medycki, W.; Latanowicz, L.; Szklarz, P.; Jakubas, R.

    2013-06-01

    Proton spin-lattice relaxation times T1 at 24.7 MHz and 15 MHz and second moment of NMR line have been applied to study molecular dynamics of a novel ferroelectric (NH4)2H2P2O6 (Tc = 178 K) in the temperature range 10-290 K. Low-temperature T1 behaviour below Tc is interpreted in terms of Haupt's theory and Schrödinger correlation time of tunnelling jumps. A shallow T1 minimum observed around 39 K is attributed to the C3 classical motion of "intra" proton-proton vectors of NH3 (ammonium groups NH4+ may perform stochastic jumps about any of the four C3 symmetry axes). The tunnelling splitting of the ground state vibrational level, (νT)v0, of the same frequency for both ammonium groups was estimated as high as 900 MHz ((ℏωT)=3.7 μeV). This tunnelling splitting exists only in the ferroelectric phase. Magnetisation recovery is found to be non-exponential in the temperature regime 63-48 K. The temperature of 63 K is the discovered Ttun above which the probability of stochastic tunnelling jumps equals zero. The T1 relaxation time is temperature independent below 25 K, which is related to a constant value of the correlation time characterising tunnelling jumps according to Schrödinger. The T1 minima observed in the paraelectric phase (204 K at 15 MHz and 213 K at 24.7 MHz) as well as second moment reduction at about 130 K are attributed to isotropic motion of all protons.

  18. 3H-Penciclovir (3H-PCV) Uptake Assay

    Sekar, Thillai V; Paulmurugan, Ramasamy

    2016-01-01

    Thymidine Kinase from human Herpes simplex virus type 1 (HSV1-TK) in combination with specific substrate prodrug nucleotide analogue ganciclovir (GCV) has been widely used as suicidal therapeutic gene for cancer gene therapy. HSV1, and its mutant (HSV1-sr39TK) with improved substrate specificity, were used as reporter genes for PET-imaging of various biological functions in small animals, by combining with radiolabeled substrates such as 18F-FHBG and 124I-FIAU. 3H-Penciclovir (PCV) uptake assay is a method of choice used to determine the expression level of HSV1-TK in mammalian cells and tissues. HSV1-TK phosphorylate PCV and result in the formation of penciclovir monophosphate, and its subsequent phopsphorylation by cellular TK lead to the formation of penciclovir triphosphate, which is trapped selectively in cells expressing HSV-TK. 3H-Penciclovir enables the detection of penciclovir uptake of mammalian cells and tissues by radioactive procedures such as scintillation counting. Here we describe the protocol to carry out 3H-Penciclovir uptakes in mammalian cells.

  19. A Cu (NO3)2.3H2O catalysed facile synthesis of substituted 4(3H)-quinazolinones and benzimidazoles

    G A N K Durgareddy; R Ravikumar; S Ravi; Srinivas R Adapa

    2013-01-01

    One pot synthesis of alkyl, aryl, heteroaryl mono(2)substituted 4(3H)-quinazolinones and 2-aryl or heteroaryl, 1-arylmethyl or heteroarylmethyl -1H-benzimidazoles using a water soluble Cu (NO3)2.3H2O catalyst at room/ambient temperature in excellent yield.

  20. N-4-(二氯乙基)丁胺-1,8-萘酰亚胺对人肝癌HepG2细胞的抑制作用及其机制研究%Inhibition effect and mechanism of novel nitrogen mustard derivative 2 -(4 -di (2-chloroethyl) aminobutylamino)-1H-benz-[ de] isoquinoline-1,3(2H) -dione on human hepatoma HepG2 cells

    苗久旺; 张忠泉; 谢松强

    2015-01-01

    目的:体外评价N-4-(二氯乙基)丁胺-1,8-萘酰亚胺( XHH)对HepG2细胞的抑制作用及其作用机制。方法采用MTT法检测细胞增殖,高内涵筛选分析仪结合Annexin V-FITC/Hoechst33342, PI/Hoechst33342和Rh123/Hoechst33342双染色法检测细胞形态及膜电位;免疫荧光法检测caspase-3, caspase-9, Bcl-2, Bax的表达水平。结果 XHH能抑制HepG2细胞增殖,诱导细胞凋亡,降低线粒体膜电位,提高Bax/Bcl-2,使caspase-3, caspase-9表达增加。结论 XHH具有较好的抗HepG2肿瘤细胞作用,可通过线粒体途径诱导细胞凋亡。%Objective To investigate the effects of 2-(4-di(2-chlo-roethyl) aminobutylamino)-1H-benz-[de]isoquinoline-1,3(2H)-dione( XHH) , a novel nitrogen mustard derivative, on the growth and apoptosis in human hepatoma HepG2 cells in vitro.Methods Cell pro-liferative effect was assessed by MTT assay.Changes of morphology and mitochondrial membrane potential ( MMP) were assessed by AnnexinV-FITC/Hoechst33342 , PI/Hoecsht33342 and Rh123/Hoechst33342 double staining using high content screening ( HCS ) .The expression of caspase-3 , caspase-9 , Bcl-2 , Bax was assessed by immunofluores-cence method using HCS. Results The results indicated that XHH could inhibit the proliferation of HepG2 cells, induce apoptosis, lose MMP, up-regulate the ratio of Bax/Bcl-2, increase the expression of caspase-3 , caspase-9.Conclusion XHH could inhibit proliferative of human hepatoma HepG2 cells and induce cell apoptosis via mitochon-drial pathway.

  1. Ion-extraction polarimetry for a polarized 1H/2H internal target

    We report on the development of a polarimeter for measuring in-situ the tensor polarization of a deuterium internal target in an electron ring. The method takes advantage of the ionization of atoms and molecules by the stored electron beam passing through the target cell. The number of ions produced along the storage cell is directly proportional to the product of target density and beam current. The total target polarization can be obtained independent of its spatial and temporal variations by uniformly extracting these ions from the cell, measuring their atomic and molecular fractions, and by directly determining their nuclear polarization. copyright 1998 American Institute of Physics

  2. Microautoradiographic localisation of [3H]sucrose and [3H]mannitol in Robinia pseudoacacia pulvinar tissues during phytochrome-mediated nyctinastic closure.

    Moysset, L; Llambrich, E; López-Iglesias, C; Simón, E

    2006-11-01

    We have analysed the incorporation of [(3)H]sucrose and [(3)H]mannitol in pulvinar motor cells of Robinia pseudoacacia L. during phytochrome-mediated nyctinastic closure. Pairs of leaflets, excised 2 h after the beginning of the photoperiod, were fed with 50 mM [(3)H]sucrose or [(3)H]mannitol, irradiated with red (15 min) or far-red (5 min) light and placed in the dark for 2-3 h. Label uptake was measured in whole pulvini by liquid scintillation counting. The distribution of labelling in pulvinar sections was assessed by both light and electron microautoradiography. [(3)H]Sucrose uptake was twice that of [(3)H]mannitol incorporation in both red- and far-red-irradiated pulvini. In the autoradiographs, [(3)H]sucrose and [(3)H]mannitol labelling was localised in the area from the vascular bundle to the epidermis, mainly in vacuoles, cytoplasm, and cell walls. Extensor and flexor protoplasts displayed a different distribution of [(3)H]sucrose after red and far-red irradiation. Far-red light drastically reduced the [(3)H]sucrose incorporation in extensor protoplasts and caused a slight increase in internal flexor protoplasts. After red light treatment, no differences in [(3)H]sucrose labelling were found between extensor and flexor protoplasts. Our results indicate a phytochrome control of sucrose distribution in cortical motor cells and seem to rule out the possibility of sucrose acting as an osmoticum. PMID:17102931

  3. Determination of muscle protein synthesis rates in fish using (2)H2O and (2)H NMR analysis of alanine.

    Marques, Cátia; Viegas, Filipa; Rito, João; Jones, John; Viegas, Ivan

    2016-09-15

    Following administration of deuterated water ((2)H2O), the fractional synthetic rate (FSR) of a given endogenous protein can be estimated by (2)H-enrichment quantification of its alanine residues. Currently, this is measured by mass spectrometry following a derivatization procedure. Muscle FSR was measured by (1)H/(2)H NMR analysis of alanine from seabass kept for 6 days in 5% (2)H-enriched saltwater, following acid hydrolysis and amino acid isolation by cation-exchange chromatography of muscle tissue. The analysis is simple and robust, and provides precise measurements of excess alanine (2)H-enrichment in the 0.1-0.4% range from 50 mmol of alanine recovered from muscle protein. PMID:27418547

  4. Nuclear Magnetic Resonance (NMR), Infrared (IR) and Mass Spectrometry (MS) study of keto-enol tautomerism of isobenzofuran-1(3H)-one derivatives

    Pires, Diego Arantes Teixeira; Pereira, Wagner Luiz; Teixeira, Róbson Ricardo; Figueroa-Villar, José Daniel; Nascimento, Claudia Jorge do

    2016-06-01

    The keto-enol tautomerism of 3-(2-hydroxy-4,4-dimethyl-6-oxo-cyclohexen-1-yl)isobenzofuran-1(3H-one (1), 3-(2-hydroxy-6-oxocyclohex-1-enyl)isobenzofuran-1(3H)-one (2), 3-(2-hydroxy-4-methyl-6-oxocyclohex-1-enyl)isobenzofuran-1(3H)-one (3), 3-(2-hydroxy-5-oxocyclopent-1-enyl)isobenzofuran-1(3H)-one (4) and 2-(3-oxo-1,3-dihydroisobenzofuran-1-yl)-1H-indene-1,3(2H)-dione (5) were investigated. We noticed that for compounds 1 to 4 only the enol form is observed in solid, in solution or in the gas phase. Their tautomeric equilibria are not affected by the solvent, temperature or physical state. Compound 5 was observed in its keto form in solution (NMR) and solid state (IR). The enol species of 5 was also observed upon Mass Spectrometry analysis. These findings were supported by NMR, IR, MS/MS and molecular modeling analyses.

  5. 1H-1H correlations across N-H···N hydrogen bonds in nucleic acids

    In 2HJNN-COSY experiments, which correlate protons with donor/acceptor nitrogens across Nd···HNa bonds, the receptor nitrogen needs to be assigned in order to unambiguously identify the hydrogen bond. For many situations this is a non-trivial task which is further complicated by poor dispersion of (Na,Nd) resonances. To address these problems, we present pulse sequences to obtain direct, internucleotide correlations between protons in uniformly 13C/15N labeled nucleic acids containing Nd···HNa hydrogen bonds. Specifically, the pulse sequence H2(N1N3)H3 correlates H2(A,ω1):H3(U,ω2) protons across Watson-Crick A-U and mismatched G·A base pairs, the sequences H5(N3N1)H1/H6(N3N1)H1 correlate H5(C,ω1)/H6(C,ω1):H1(G,ω2) protons across Watson-Crick G-C base pairs, and the H2(N2N7)H8 sequence correlates NH2(G,A,C;ω1):H8(G,A;ω2) protons across G·G, A·A, sheared G·A and other mismatch pairs. These 1H-1H connectivities circumvent the need for independent assignment of the donor/acceptor nitrogen and related degeneracy issues associated with poorly dispersed nitrogen resonances. The methodology is demonstrated on uniformly 13C/15N labeled samples of (a) an RNA regulatory element involving the HIV-1 TAR RNA fragment, (b) a multi-stranded DNA architecture involving a G·(C-A) triad-containing G-quadruplex and (c) a peptide-RNA complex involving an evolved peptide bound to the HIV-1 Rev response element (RRE) RNA fragment

  6. Thermodynamic study of (alkyl esters + {alpha},{omega}-alkyl dihalides) VII. H{sub m}{sup E} and V{sub m}{sup E} for 20 binary mixtures {l_brace}xC{sub u-1}H{sub 2u-1}CO{sub 2}C{sub 3}H{sub 7} + (1 - x){alpha},{omega}-ClCH{sub 2}(CH{sub 2}){sub v-2}CH{sub 2}Cl{r_brace}, where u = 1 to 4, {alpha} = 1 and v = {omega} = 2 to 6. An analysis of behavior using the COSMO-RS methodology

    Marrero, E. [Laboratorio de Termodinamica y Fisicoquimica de Fluidos (www.thermo.ulpgc.es), Parque Cientifico-Tecnologico, Campus Universitario de Tafira, Universidad de Las Palmas de Gran Canaria, 35071 Las Palmas de Gran Canaria, Canary Islands (Spain); Ortega, J. [Laboratorio de Termodinamica y Fisicoquimica de Fluidos (www.thermo.ulpgc.es), Parque Cientifico-Tecnologico, Campus Universitario de Tafira, Universidad de Las Palmas de Gran Canaria, 35071 Las Palmas de Gran Canaria, Canary Islands (Spain)], E-mail: jortega@dip.ulpgc.es; Palomar, J. [Seccion de Ingenieria Quimica, Dpto. de Quimica-Fisica Aplicada, Universidad Autonoma de Madrid, Cantoblanco, 28049 Madrid (Spain)

    2009-03-15

    Summary: Excess enthalpies H{sub m}{sup E} and excess volumes V{sub m}{sup E} obtained at a temperature of 298.15 K and atmospheric pressure are presented for a set of 20 binary mixtures comprised of the first four propyl esters, C{sub u-1}H{sub 2u-1}COOC{sub 3}H{sub 7} (u = 1 to 4), and five {alpha},{omega}-dichloroalkanes, ClCH{sub 2}(CH{sub 2}){sub v-2}CH{sub 2}Cl (v = 2 to 6). All the mixtures are exothermic except for those corresponding to propyl methanoate with v {>=} 4. The V{sub m}{sup E} are positive in most mixtures except for those where v = 4, 5, 6, for V{sub m}{sup E}<0. There is a regular rise in H{sub m}{sup E} with v, while the increase in u produces a greater exothermicity in the mixing process, which becomes inverted for propyl butanoate. The variation in V{sub m}{sup E} with the chain length of the compounds of the mixtures studied is not regular since both the enthalpic and the volumetric effects are due to interactions of different nature, positive and negative. Interpretation of the behavior was assisted by applying the quantum-chemistry method COSMO-RS. This method describes qualitatively and quantitatively the contribution of the different types of interactions, electrostatic, van der Waals, and those due to the (Cl, Cl) bond in the dihalide, and the influence of the ester and dichloroalkane chains. This information was also useful to adequately modify the application of the UNIFAC group contribution model, proposing parameters for the Cl, Cl/carboxylate interaction that vary with the chain length of the compounds involved. With this modification, the results estimated by UNIFAC model can be considered good.

  7. Differential binding of 3H-imipramine and 3H-mianserin in rat cerebral cortex

    Drug competition profiles, effect of raphe lesion, and sodium dependency of the binding of two antidepressant drugs 3H-imipramine and 3H-mianserin to rat cerebral cortex homogenate were compared to examine whether the drugs bound to a common ''antidepressant receptor.'' Of the neurotransmitters tested, only serotonin displaced binding of both 3H-imipramine and 3H-mianserin. 3H-Mianserin binding was potently displaced by serotonin S2 antagonists and exhibited a profile similar to that of 3H-spiperone binding. In the presence of the serotonin S2 antagonist spiperone, antihistamines (H1) potently displaced 3H-mianserin binding. 3H-Imipramine binding was displaced potently by serotonin uptake inhibitors. The order of potency of serotonergic drugs in displacing 3H-imipramine binding was not similar to their order in displacing 3H-spiperone or -3H-serotonin binding. Prior midbrain raphe lesions greatly decreased the binding of 3H-imipramine but did not alter binding of 3H-mianserin. Binding of 3H-imipramine but not 3H-mianserin was sodium dependent. These results show that 3H-imipramine and 3H-mianserin bind to different receptors. 3H-Imipramine binds to a presynaptic serotonin receptor which is probably related to a serotonin uptake recognition site, the binding of which is sodium dependent. 3H-Mianserin binds to postsynaptic receptors, possibly both serotonin S2 and histamine H1 receptors, the binding of which is sodium independent

  8. Decreased insulin clearance in individuals with elevated 1-h post-load plasma glucose levels.

    Maria Adelaide Marini

    Full Text Available Reduced insulin clearance has been shown to predict the development of type 2 diabetes. Recently, it has been suggested that plasma glucose concentrations ≥ 8.6 mmol/l (155 mg/dl at 1 h during an oral glucose tolerance test (OGTT can identify individuals at high risk for type 2 diabetes among those who have normal glucose tolerance (NGT 1 h-high. The aim of this study was to examine whether NGT 1 h-high have a decrease in insulin clearance, as compared with NGT individuals with 1-h post-load glucose <8.6 mmol/l (l (155 mg/dl, NGT 1 h-low. To this end, 438 non-diabetic White individuals were subjected to OGTT and euglycemic-hyperinsulinemic clamp to evaluate insulin clearance and insulin sensitivity. As compared with NGT 1 h-low individuals, NGT 1 h-high had significantly higher 1-h and 2-h post-load plasma glucose and 2-h insulin levels as well as higher fasting glucose and insulin levels. NGT 1 h-high exhibited also a significant decrease in both insulin sensitivity (P<0.0001 and insulin clearance (P = 0.006 after adjusting for age, gender, adiposity measures, and insulin sensitivity. The differences in insulin clearance remained significant after adjustment for fasting glucose (P = 0.02 in addition to gender, age, and BMI. In univariate analyses adjusted for gender and age, insulin clearance was inversely correlated with body weight, body mass index, waist, fat mass, 1-h and 2-h post-load glucose levels, fasting, 1-h and 2-h post-load insulin levels, and insulin-stimulated glucose disposal. In conclusion, our data show that NGT 1 h-high have a reduction in insulin clearance as compared with NGT 1 h-low individuals; this suggests that impaired insulin clearance may contribute to sustained fasting and post-meal hyperinsulinemia.

  9. catena-Poly[[[aqua­chlorido­manganese(II)]-bis­[μ-1,1′-(oxydi-p-phenyl­ene)di-1H-imidazole-κ2 N 3:N 3′

    Xiao-Long Mu

    2011-01-01

    The title coordination polymer, {[MnCl(C18H14N4O)2(H2O)]Cl·C3H7NO·H2O}n, obtained by the solvothermal reaction of BIDPE and manganese(II) salt in H2O/DMF (DMF is dimethylformamide), is composed of a chain of [Mn2(BIDPE)2] [BIDPE is 1,1′-(oxydi-p-phenylene)di-1H-imidazole] metallocyclic rings that exhibit inversion symmetry. The coordination about the Mn(II) ions is distorted octahedral with a MnClN4O coordination set. In the crystal, the polymeric chains are linked...

  10. Astronomical identification of the C3H radical

    The C3H radical has been identified in the millimeter-wave spectra of IRC +10216 and TMC-1. In IRC +10216, four rotational transitions have been observed, three in the lower fine-structure ladder (2Pi1/2) and one in the upper (2Pi3/2), each a resolved or partially resolved lambda-doublet. In TMC-1, both lambda components of the lowest lying 3/2-1/2 transition of the 2Pi1/2 ladder have been observed, each with well-resolved hfs. In IRC +10216, the excitation of C3H is similar to that of SiCC: the rotational temperature Trot within the 2Pi1/2 ladder is low (8.5 K), because of rapid radiative decay, while Trot across the ladders is high (about 52 K), because interconnecting far-IR radiative transitions are only weakly permitted. The column density of C3H in IRC +10216 averaged over the estimated source diameter of 84 arcsec is 2.8 x 10 to the 13th/sq cm, an order of magnitude less than that of C2H and C4H. 10 references

  11. Astronomical identification of the C3H radical

    Thaddeus, P.; Gottlieb, C. A.; Hjalmarson, A.; Johansson, L. E. B.; Irvine, W. M.; Friberg, P.; Linke, R. A.

    1985-07-01

    The C3H radical has been identified in the millimeter-wave spectra of IRC +10216 and TMC-1. In IRC +10216, four rotational transitions have been observed, three in the lower fine-structure ladder (2Pi1/2) and one in the upper (2Pi3/2), each a resolved or partially resolved lambda-doublet. In TMC-1, both lambda components of the lowest lying 3/2-1/2 transition of the 2Pi1/2 ladder have been observed, each with well-resolved hfs. In IRC +10216, the excitation of C3H is similar to that of SiCC: the rotational temperature Trot within the 2Pi1/2 ladder is low (8.5 K), because of rapid radiative decay, while Trot across the ladders is high (about 52 K), because interconnecting far-IR radiative transitions are only weakly permitted. The column density of C3H in IRC +10216 averaged over the estimated source diameter of 84 arcsec is 2.8 x 10 to the 13th/sq cm, an order of magnitude less than that of C2H and C4H.

  12. Reference: OCTAMERMOTIFTAH3H4 [PLACE

    Full Text Available OCTAMERMOTIFTAH3H4 Taoka K, Kaya H, Nakayama T, Araki T, Meshi T, Iwabuchi M Identification of t ... hree Kinds of mutually related composite ... elements conferring S phase-specific transcription ...

  13. Preparation of methyl-3H labelled dimethylnitrosamine

    Tritium labelled dimethylamine was prepared from benzalmethylimine in reaction with methyl-3H iodide followed by hydrolysis. The product was converted with sodium nitrite in glacial acetic acid into labelled dimethylnitrosamine. The radiochemical yield was 85%. (author)

  14. Syntheses of bar 6-2H bar-indole, bar 6-2H bar-gramine and bar 6-3H bar-gramine

    The title compounds were obtained from the corresponding 6-bromo derivatives by conversion to the 1,6-dilithio-compounds followed by treatment with deuteriated or tritiated water and exchange of the 1-deuterium or tritium with water. (author)

  15. Syntheses of bar 6-/sup 2/H bar-indole, bar 6-/sup 2/H bar-gramine and bar 6-/sup 3/H bar-gramine

    Ghini, A.A.; Burton, G.; Gros, E.G.

    1986-08-01

    The title compounds were obtained from the corresponding 6-bromo derivatives by conversion to the 1,6-dilithio-compounds followed by treatment with deuteriated or tritiated water and exchange of the 1-deuterium or tritium with water.

  16. Indirect Study of the (2)H(d,p)(3)H and (2)H(d,n)(3)He Reactions at Astrophysical Energies via the Trojan Horse Method

    Tumino, A.; Spitaleri, C.; Mukhamedzhanov, A.; Typel, S.; Aliotta, M.; Burjan, Václav; Del Santo, M. G.; Kiss, G.G.; Kroha, Václav; Hons, Zdeněk; La Cognata, M.; Lamia, L.; Mrázek, Jaromír; Pizzone, R. G.; Piskoř, Štěpán; Rapisarda, G. G.; Romano, S.; Sergi, M. L.; Sparta, R.

    2011-01-01

    Roč. 50, 1-4 (2011), s. 323-325. ISSN 0177-7963. [21st European Conference on Few-Body Problems in Physics Location. Salamanca, 30.08.2010-03092010] R&D Projects: GA ČR GAP203/10/0310 Institutional research plan: CEZ:AV0Z10480505 Keywords : CROSS-SECTIONS * REACTION-RATES * COMPILATION * D+D Subject RIV: BN - Astronomy, Celestial Mechanics, Astrophysics Impact factor: 1.438, year: 2011

  17. 5-Chloro-1-[(E-3-(dimethylaminoacryloyl]-3-methyl-1H-benzimidazol-2(3H-one–6-chloro-1-[(E-3-(dimethylaminoacryloyl]-3-methyl-1H-benzimidazol-2(3H-one (4/1

    Rachida Dardouri

    2011-07-01

    Full Text Available In the reaction of 7-chloro-1,5-benzodiazepine-2,4-dione with N,N-dimethylformamide/dimethylacetal, the diazepine seven-membered ring undergoes a contraction to form the five-membered ring. The reaction yields two isomers the title compound, C13H14ClN3O2; the major component has the chlorine-atom substituent in the 5-position of the benzimidazolone ring and the minor component has the chlorine atom in the 6-position. The two isomers form a disordered co-crystal, the chloromethylbenzimidazolone portion of both components are disordered with respect to each other in a 4:1 ratio [the refined ratio is 0.816 (5:0.184 (5]; the dimethylaminocryloyl substitutent is ordered. The double bond of the dimethylaminoacryloyl substituent has an E configuration.

  18. Understanding the $\\rm C_3H_2$ cyclic-to-linear ratio in L1544

    Sipilä, O; Caselli, P

    2016-01-01

    Aims. We aim to understand the high cyclic-to-linear $\\rm C_3H_2$ ratio ($32 \\pm 4$) observed toward L1544 by Spezzano et al. (2016). Methods. We combine a gas-grain chemical model with a physical model for L1544 to simulate the column densities of cyclic and linear $\\rm C_3H_2$ observed toward L1544. The most important reactions for the formation and destruction of both forms of $\\rm C_3H_2$ are identified, and their relative rate coefficients are varied to find the best match to the observations. Results. We find that the ratio of the rate coefficients of $\\rm C_3H_3^+ + e^- \\longrightarrow C_3H_2 + H$ for cyclic and linear $\\rm C_3H_2$ must be $\\sim 20$ in order to reproduce the observations, depending on the branching ratios assumed for the $\\rm C_3H_3^+ + e^- \\longrightarrow C_3H + H_2$ reaction. In current astrochemical networks it is assumed that cyclic and linear $\\rm C_3H_2$ are formed in a 1:1 ratio in the aforementioned reactions. Laboratory studies and/or theoretical calculations are needed to con...

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  5. 7,9-Bis(hydroxymethyl-7H-purine-2,6,8(1H,3H,9Htrione

    M. Daudon

    2011-06-01

    Full Text Available The structure of the title uric acid derivative, C7H8N4O5, from human kidney stones, is characterized by the C and O atoms of one of the two hydroxymethyl groups being disordered nearly equally over three different sites. In the crystal, molecules are connected by a three-dimensional hydrogen-bonding scheme though they look stacked in planes nearly parallel to (-104.

  6. Pelanserin: 3-[3-(4-phenylpiperazin-1-ylpropyl]quinazoline-2,4(1H,3H-dione

    Gerardo Aguirre Hernández

    2014-08-01

    Full Text Available The title compound, C21H24N4O2, is a potent serotonin 5-HT2 and α1-adrenoceptor antagonist. The n-propyl chain links the quinazolinedione heterocycle and the phenylpiperazine group in which the benzene ring is equatorially located and the piperazine ring has the expected chair conformation. The dihedral angle between the planes of the benzene ring and the quinazolinedione ring system is 74.1 (1°. In the crystal, molecules form centrosymmetric dimers through R22(8 hydrogen-bonded rings involving the amine and one carbonyl group of the quinazolinedione moiety. These dimers are extended into chains extending along the a-axis direction through expanded centrosymmetric cyclic C—H...O associations involving the second carbonyl group, giving R22(20 and R12(7 motifs.

  7. 1-Methyl-1H-2,1-benzothiazin-4(3H-one 2,2-dioxide

    Muhammad Nadeem Arshad

    2008-03-01

    Full Text Available In the crystal structure of the title compound, C9H9NO3S, there is distorted tetrahedral geometry around the S atom. The sulfonyl group is almost normal to the benzene ring, while the carbonyl O atom and methyl C atom are on opposite sides of this ring. The heterocyclic ring adopts a half-boat conformation with the S atom out of the plane. The molecules are dimerized by hydrogen bonding involving the benzene ring and the sulfonyl group. These dimers are linked to each other in the same way. There is an intramolecular hydrogen bond between a methyl C—H group and a sulfonyl O atom, and a π–π interaction between the aromatic rings of two dimers at a centroid-to-centroid distance of 3.6373 (13 Å.

  8. 6-Bromo-1-ethyl-1H-2,1-benzothiazin-4(3H-one 2,2-dioxide

    Muhammad Safdar

    2009-02-01

    Full Text Available In the title compound, C10H10BrNO3S, the S atom is four-coordinated in a distorted tetrahedral configuration with nearly equal S=O bond distances; the S—C and S—N bond lengths are 1.755 (3 and 1.649 (3 Å, respectively. The heterocyclic thiazine ring adopts a twist conformation. Adjacent molecules are attached to each other through intermolecular C—H...O hydrogen bonds, forming R22(8 and R22(14 ring motifs. The molecules are stabilized by intra- and intermolecular hydrogen bonds, forming a three-dimensional polymeric network.

  9. [3H] diazepam binding to human granulocytes

    [3H]-diazepam binds to sites on human granulocyte membranes, with little or no binding to platelets or lymphocytes. These [3H]-diazepam binding sites are of the peripheral type, being strongly inhibited by R05-4864 (Ki=6.23nM) but only weakly by clonazepam (Ki=14μM). Binding of [3H] diazepam at 00 is saturable, specific and stereoselective. Scatchard analysis indicates a single class of sites with Bmax of 109 +/- 17f moles per mg of protein and K/sub D/ of 3.07 +/- 0.53nM. Hill plots of saturation experiments gave straight lines with a mean Hill coefficient of 1.03 +/- 0.014. Binding is time dependent and reversible and it varies linearly with granulocyte protein concentration over the range 0.025-0.300 mg of protein. 11 references, 3 figures, 1 table

  10. DIBENZODIOXOCIN STRUCTURES INVOLVING P-HYDROXYPHENYL UNITS IN C3H DOWN-REGULATED LIGNINS

    We previously reported that downregulation of the gene encoding 4-coumarate 3-hydroxylase (C3H) in alfalfa markedly increased the proportion of p-hydroxyphenyl (H) units relative to the normally dominant guaiacyl (G) and syringyl (S) units, as determined by 2D 13C-1H correlative NMR methods, thioaci...

  11. The synthesis of [2-3H2] taurine and [2-3H2] hypotaurine

    The synthesis of [2-3H2]-2-aminoethanesulfonate [2-3H]-taurine by the reduction of cyanomethanesulfonic acid with tritium gas is described. The conversion of [2-3H]-taurine and its 14C and 35S isotopic forms to 2-aminoethanesulfinate (hypotaurine) was accomplished by converting taurine to its corresponding sulfonyl chloride and reducing the latter with metallic zinc. (author)

  12. Main: NONAMERMOTIFTAH3H4 [PLACE

    Full Text Available NONAMERMOTIFTAH3H4 S000071 17-May-1998 (last modified) kehi Nonamer motif found in promoter of wheat ... at (T.a.) histone genes H3 and H4; HBP-1A; HBP-1B; wheat ... histone; CaMV 35S; NOS; meristem; wheat ... (Triticum ...

  13. Environmental, trophic, and ecological factors influencing bone collagen δ2H

    Topalov, Katarina; Schimmelmann, Arndt; David Polly, P.; Sauer, Peter E.; Lowry, Mark

    2013-06-01

    Organic deuterium/hydrogen stable isotope ratios (i.e., 2H/1H, expressed as δ2H value in ‰) in animal tissues are related to the 2H/1H in diet and ingested water. Bone collagen preserves the biochemical 2H/1H isotopic signal in the δ2H value of collagen's non-exchangeable hydrogen. Therefore, δ2H preserved in bone collagen has the potential to constrain environmental and trophic conditions, which is of interest to researchers studying of both living and fossil vertebrates. Our data examine the relationship of δ2H values of collagen with geographic variation in δ2H of meteoric waters, with local variations in the ecology and trophic level of species, and with the transition from mother's milk to adult diet. Based on 97 individuals from 22 marine and terrestrial vertebrates (predominately mammals), we found the relationships of collagen δ2H to both geographic variation in meteoric water δ2H (R2 = 0.55) and to δ15N in bone collagen (R2 = 0.17) statistically significant but weaker than previously reported. The second strongest control on collagen δ2H in our data is dietary, with nearly 50 percent of the variance in δ2H explained by trophic level (R2 = 0.47). Trophic level effects potentially confound the local meteoric signal if not held constant: herbivores tend to have the lowest δ2H values, omnivores have intermediate ones, and carnivores have the highest values. Body size (most likely related to mass-specific metabolic rates) has a strong influence on collagen δ2H (R2 = 0.30), by causing greater sensitivity in smaller animals to seasonal climate variations and/or high evapotranspiration leading to 2H-enrichment in tissues. In marine mammals weaning produces a dramatic effect on collagen δ2H with adult values being universally higher than pup values (R2 = 0.79). Interestingly, the shift in δ15N at weaning is downward, even though normally hydrogen and nitrogen isotope ratios are positively correlated with one another in respect to trophic level. Our

  14. Astrophysical S-factors of radiative capture of protons on 2H, 3H, 6Li and 12C nuclei

    Dubovichenko, S. B.; Dzhazairov-Kakhramanov, A. V.

    2010-01-01

    We have considered the possibility to describe the astrophysical S-factors of some light atomic nuclei on the basis of the potential cluster model by taking into account the supermultiplet symmetry of wave functions and splitting the orbital states according to Young's schemes. Such an approach allows analyzing the structure of inter-cluster interactions, to determine the presence of allowed and forbidden states in the interaction potential and so the number of nodes of the orbital wave funct...

  15. The Photon Polarization Parameter of 2H(n, γ)3H reaction with Inclusion of the Electric Quadrupole Contribution

    Sadeghi, H.; Mosavi-Khansari, M.

    2014-09-01

    We use effective field theory (EFT) for the calculation of neutron—deuteron radiative capture at very low energies. We present here the use of EFT to calculate a low-energy photo-nuclear observable in three-body systems, the photon polarization parameter and fore—aft asymmetry at thermal neutron energies up to next-to-next to leading order (N2LO), with inclusion of the electric quadrupole contribution. The photon polarization parameter in total is found to be Rc = -0.421 ± 0.003 and is in good agreement with the other modern theoretical calculations based on modern nucleon—nucleon potentials. In comparison with our previous work, a satisfactory agreement with the available experimental data is found by inclusion of the electric quadrupole contribution.

  16. Synthesis of singly 2H-, 3H-, and 14C- and doubly labeled acetaminophen, phenacetin, and p-acetanisidine

    Several efficient procedures for the synthesis of deuterium, tritium, and 14C-labeled acetaminophen, phenacetin, and p-acetanisidine are described. p-Aminophenol was acylated by the appropriate acetic anhydride under mild conditions yielding labeled acetaminophen. With O-alkylation using NaCH2SOCH3 and appropriate labeled and unlabeled alkyl halides, labeled phenacetin and p-acetanisidine were also obtained. Phenacetin labeled both with 14C on the acyl group and deuterium on the ethoxy group was synthesized in high yield by acylation of p-phenetidine-d5. The last compound was obtained by acid hydrolysis of phenacetin-d5 synthesized previously. (author)

  17. Frequency comb assisted measurement of fundamental transitions of cold H3+, H2D+ and D2H+

    Jusko, Pavol; Konietzko, Christoph; Schlemmer, Stephan; Asvany, Oskar

    2016-01-01

    H3+ and two of its deuterated variants have been trapped and cooled in a 4 K trap machine, and their fundamental vibrational transitions probed with the laser induced reactions method. With the help of a frequency comb system the line centers are determined with high accuracy and precision, typically well below 1 MHz. For the deuterated variants, ground state combination differences allow for comparison with existing rotational THz data, and the accurate prediction thereof.

  18. catena-Poly[[[aquachloridomanganese(II]-bis[μ-1,1′-(oxydi-p-phenylenedi-1H-imidazole-κ2N3:N3′

    Xiao-Long Mu

    2011-02-01

    Full Text Available The title coordination polymer, {[MnCl(C18H14N4O2(H2O]Cl·C3H7NO·H2O}n, obtained by the solvothermal reaction of BIDPE and manganese(II salt in H2O/DMF (DMF is dimethylformamide, is composed of a chain of [Mn2(BIDPE2] [BIDPE is 1,1′-(oxydi-p-phenylenedi-1H-imidazole] metallocyclic rings that exhibit inversion symmetry. The coordination about the Mn(II ions is distorted octahedral with a MnClN4O coordination set. In the crystal, the polymeric chains are linked by O—H...Cl hydrogen bonds, forming a two-dimensional network parallel to (100. A number of C—H...Cl and C—H...O interactions are also present.

  19. Reactive scattering of carbon atoms: the reaction dynamics of C(3P, 1D) +C2H2 and C2H4

    The reaction dynamics of C(3P, 1D) with acetylene and ethylene have been investigated by using the crossed beam technique with mass spectrometric detection and time-of-flight (TOF) analysis. The novel capability of generating continuous supersonic beams of carbon atoms by a radio-frequency discharge beam source is exploited. From angular and velocity distribution measurements, the primary reaction products are identified, their relative importance assessed, and their dynamics of formation characterized. While the reaction C(3P) + C2H2(X1Σg+) has been found to lead to C3H + H and C3(X1Σg+) + H2(X1Σg+) in comparable amount, the reaction C(3P) + C2H4(X1At) has been found to lead, predominantly, to H + C3H3 (propargylene). The dynamics of the C(1D) reactions are also characterized. The spin-forbidden H2 elimination channel in the reaction C(3P) + C2H2 is attributed to the occurrence of inter-system-crossing between the triplet and singlet manifold of the C3H2 potential energy surfaces. Interestingly, these findings provide evidence that the C(3P) + C2H2 reaction maybe the source of both C3H and C3 species detected in the extreme environment of dense interstellar clouds and outflows of carbon stars, as well as in combustion systems. (author)

  20. [Pulmonary calcification in C3H mice].

    Yoshida, M; Uchida, K; Shigemura, M; Fujiwara, H; Kusano, N

    1985-10-01

    C3H mice including aged retired breeding females, aged virginal females, young virginal females and young males were examined for the incidence and severity of pulmonary calcification. Pulmonary calcification appeared in aged females, but not in young mice of either sex, and the lesions in aged breeders were more severe and frequent than in aged virgins. These results indicate that spontaneous pulmonary calcification is observed in aged females of the C3H strain. The findings of increased incidence and severity of pulmonary lesions in aged breeders suggest that pregnancy, delivery and lactation are important enhancing factors. Calcified lesions were also observed in kidney, heart, brain, ovary, choroid plexus, cornea and artery in the animals examined. PMID:4085573

  1. Eu2(PO3H)3

    The structure of dieuropium tris(hydrogen phosphite), Eu2(PO3H)3, contains three independent phosphite anions. One Eu3+ cation is eight-coordinate whereas the other is only seven-coordinate. One [EuO8] dodecahedron and one monocapped [EuO7] trigonal prism alternate so that, by sharing one vertex, infinite layers are formed parallel to the [101] direction. The layers are held together by Eu-O interlayer bonds. (orig.)

  2. Radioimmunocytochemistry with [3H]biotin

    The authors exploit the high affinity of biotin for avidin in the design of radioimmunocytochemical methods using [3H]biotin. [3H]Biotin and avidin D form a radioactive complex which can be linked onto a primary antibody by means of a biotinylated anti-rabbit IgG or biotinylated protein A link. With both approaches it was possible to localize a number of antigens such as somatostatin, substance P, avian pancreatic polypeptide, tyrosine hydroxylase, and enkephalin-like immunoreactivity in various regions of the rat and human brain. By using tritium-sensitive film, large regions of the brain could be studied and analyzed semiquantitatively using computerized microdensitometry. The technique was also taken to the electron microscope level, and in the case of substance P immunoreactivity within the rat substantia nigra silver grains were found to be highly localized over axons and axon terminals. It was also possible to demonstrate co-existence or lack of co-existence of a number of different antigens within neurones. The first primary antibody was localized with biotinylated protein A followed by avidin-peroxidase, while the second primary antibody was linked to the [3H]biotin again with biotinylated protein A. As an example of the potential of these methods for semiquantification, the distribution of substance P within postmortem human spinal cord was examined 24 months after amputation. A 49% loss of peptide was found in the corresponding dorsal horn. In summary these methods using [3H]biotin have proved successful in quantification, electron microscopy and double labelling studies. (Auth.)

  3. {sup 1}H MR spectroscopy in epilepsy

    Hajek, Milan [MR Unit, Department of Diagnostic and Interventional Radiology, Institute for Clinical and Experimental Medicine, Videnska 1958/9, 140 21 Prague (Czech Republic)], E-mail: miha@medicon.cz; Dezortova, Monika [MR Unit, Department of Diagnostic and Interventional Radiology, Institute for Clinical and Experimental Medicine, Videnska 1958/9, 140 21 Prague (Czech Republic)], E-mail: mode@medicon.cz; Krsek, Pavel [Department of Pediatric Neurology, Charles University, Second Medical School, Motol Hospital, V Uvalu 84, 150 06 Prague 5 (Czech Republic)], E-mail: pavel.krsek@post.cz

    2008-08-15

    The introduction to the application of {sup 1}H MR spectroscopy for clinical and research studies of mesial temporal and extratemporal epilepsies is done. The techniques of single voxel and spectroscopic imaging are discussed and the analysis of {sup 1}H MR spectra together with basic metabolic descriptions is presented.

  4. 1H MR spectroscopy in epilepsy

    The introduction to the application of 1H MR spectroscopy for clinical and research studies of mesial temporal and extratemporal epilepsies is done. The techniques of single voxel and spectroscopic imaging are discussed and the analysis of 1H MR spectra together with basic metabolic descriptions is presented

  5. KBS-3H design description 2005

    Autio, Jorma (Saanio and Riekkola Oy, Helsinki (Finland))

    2008-05-15

    SKB and Posiva are performing an RandD program over the period of 2002-2007 with the overall aim to develop the KBS-3H to an alternative to the KBS-3V concept for disposal of spent nuclear fuel. A feasibility study of the KBS-3H concept was carried out in 2002, followed by the setting up of basic design in 2003. Several problems related to the behavior of the design and scope of future research and development work were addressed. Therefore the design basis was developed further and two candidate designs were developed: 1) previous Basic Design (BD) was developed more robust and tolerable to inflows. Parallel to that a novel modified 2) DAWE design with Drainage, Air evacuation and Watering and was developed to function robustly at various inflow situations. The candidate designs presented in this report include several novel components, such as fixing rings and steel plugs which have been designed without support of applicable design guidelines, regulations or standards available. The design basis and performance of these components include uncertainties, which should be studied and verified. It is possible that a feasible site specific design can be based on using both alternatives

  6. KBS-3H design description 2005

    SKB and Posiva are performing an RandD program over the period of 2002-2007 with the overall aim to develop the KBS-3H to an alternative to the KBS-3V concept for disposal of spent nuclear fuel. A feasibility study of the KBS-3H concept was carried out in 2002, followed by the setting up of basic design in 2003. Several problems related to the behavior of the design and scope of future research and development work were addressed. Therefore the design basis was developed further and two candidate designs were developed: 1) previous Basic Design (BD) was developed more robust and tolerable to inflows. Parallel to that a novel modified 2) DAWE design with Drainage, Air evacuation and Watering and was developed to function robustly at various inflow situations. The candidate designs presented in this report include several novel components, such as fixing rings and steel plugs which have been designed without support of applicable design guidelines, regulations or standards available. The design basis and performance of these components include uncertainties, which should be studied and verified. It is possible that a feasible site specific design can be based on using both alternatives

  7. Galápagos hydroclimate of the Common Era from paired microalgal and mangrove biomarker 2H/1H values

    Nelson, Daniel B.; Sachs, Julian P.

    2016-03-01

    Tropical maritime precipitation affects global atmospheric circulation, influencing storm tracks and the size and location of subtropical deserts. Paleoclimate evidence suggests centuries-long changes in rainfall in the tropical Pacific over the past 2,000 y, but these remain poorly characterized across most of the ocean where long, continuous proxy records capable of resolving decadal-to-centennial climate changes are still virtually nonexistent despite substantial efforts to develop them. Here we apply a new climate proxy based on paired hydrogen isotope ratios from microalgal and mangrove-derived sedimentary lipids in the Galápagos to reconstruct maritime precipitation changes during the Common Era. We show that increased rainfall during the Little Ice Age (LIA) (∼1400-1850 CE) was likely caused by a southward migration of the Intertropical Convergence Zone (ITCZ), and that this shift occurred later than previously recognized, coeval with dynamically linked precipitation changes in South America and the western tropical Pacific. Before the LIA, we show that drier conditions at the onset of the Medieval Warm Period (∼800-1300 CE) and wetter conditions ca. 2 ka were caused by changes in the El Niño/Southern Oscillation (ENSO). Collectively, the large natural variations in tropical rainfall we detect, each linked to a multicentury perturbation of either ENSO-like variability or the ITCZ, imply a high sensitivity of tropical Pacific rainfall to climate forcings.

  8. Localization of histamine (H1, H2, H3 and H4) receptors in mouse inner ear.

    Takumida, Masaya; Takumida, Hiroshi; Anniko, Matti

    2016-06-01

    Conclusion The present findings show that all four types of histamine receptors (H1R, H2R, H3R, and H4R) are present in the inner ear, thus supporting the hypothesis that histamine plays a physiological role in the inner ear. Objective To analyse the presence of histamine receptors in the normal mouse inner ear. Methods CBA/J mice were used in this study. The localization of H1R, H2R, H3R, and H4R in the inner ear, i.e. cochlea, vestibular end organs, vestibular ganglion, and endolymphatic sac, was studied by real-time PCR and immunohistochemistry. Results The mRNA for each receptor sub-type was detected in the inner ear. In the immunohistochemical study, the organ of Corti, spiral ganglion, vestibular ganglion, vestibular sensory epithelium, and endolymphatic sac cells showed an immunofluorescent reaction to all histamine receptors. PMID:26854127

  9. 6-Bromo-2-(diprop-2-ynylamino-1H-benzo[de]isoquinoline-1,3(2H-dione

    Jing-Song Lv

    2012-06-01

    Full Text Available The asymmetric unit of the title compound, C18H11BrN2O2, contains two independent molecules in which the prop-2-ynylamino groups have different mutual orientations. In one molecule, the Br atom is disordered over two positions, with refined occupancies of 0.742 (2 and 0.258 (2.

  10. 5-Butylamino-2-[2-(dimethylaminoethyl]-1H-benz[de]isoquinoline-1,3(2H-dione

    Li-Juan Xie

    2010-06-01

    Full Text Available The title compound, C20H25N3O2, is a new amonafide analogue, which exhibits antitumor activity. The asymmetric unit contains two molecules with similar conformations for the substituted aliphatic chains. The two independent molecules form dmers through N—H...N hydrogen bonds. The crystal structure is stabilized via π–π stacking interactions, the shortest centroid–centroid separation between six-membered rings being 3.673 (2 Å.

  11. Galápagos hydroclimate of the Common Era from paired microalgal and mangrove biomarker 2H/1H values.

    Nelson, Daniel B; Sachs, Julian P

    2016-03-29

    Tropical maritime precipitation affects global atmospheric circulation, influencing storm tracks and the size and location of subtropical deserts. Paleoclimate evidence suggests centuries-long changes in rainfall in the tropical Pacific over the past 2,000 y, but these remain poorly characterized across most of the ocean where long, continuous proxy records capable of resolving decadal-to-centennial climate changes are still virtually nonexistent despite substantial efforts to develop them. Here we apply a new climate proxy based on paired hydrogen isotope ratios from microalgal and mangrove-derived sedimentary lipids in the Galápagos to reconstruct maritime precipitation changes during the Common Era. We show that increased rainfall during the Little Ice Age (LIA) (∼1400-1850 CE) was likely caused by a southward migration of the Intertropical Convergence Zone (ITCZ), and that this shift occurred later than previously recognized, coeval with dynamically linked precipitation changes in South America and the western tropical Pacific. Before the LIA, we show that drier conditions at the onset of the Medieval Warm Period (∼800-1300 CE) and wetter conditionsca 2 ka were caused by changes in the El Niño/Southern Oscillation (ENSO). Collectively, the large natural variations in tropical rainfall we detect, each linked to a multicentury perturbation of either ENSO-like variability or the ITCZ, imply a high sensitivity of tropical Pacific rainfall to climate forcings. PMID:26976574

  12. Incorporation of 3H-labeled nucleosides and 3H-labeled deoxynucleosides into detergent soluble DNA

    Detergent soluble DNA from splenocytes of immunologically stimulated mice has been shown to incorporate [3H]dThd more rapidly than detergent insoluble DNA. In this report the author compares the incorporation of other 3H-labeled nucleosides and 3H-labeled deoxynucleosides and the distribution of 3H in the different size classes of detergent soluble DNA. The order of incorporation into DS DNA is [3H]dThd > [3H]dCyd > [3H]Ado > [3H]dGuo approx. = [3H]Cyd > [3H]dAdo > [3H]Guo. The author also shows that the previously reported slight enrichment in Gua + Cyt content is not due to preferential incorporation of dGuo or of dCyd into any one size class

  13. [3H]glucosamine and [3H]proline radioautography of embryonic mouse dental basement membrane

    [3H]proline and [3H]glucosamine radioautography was performed to analyze the labeling pattern of mouse embryonic dental basement membrane before and during odontoblast terminal differentiation. Sixteen- and eighteen-day-old first lower molars and trypsin-isolated enamel organs, as well as EDTA-isolated dental papillae, were used. Continuous labeling for 12 to 24 hr was required with [3H]proline to obtain a clear labeling of epithelial-mesenchymal junction in intact tooth germs or accumulation of surface label in trypsin-isolated enamel organs. With [3H]glucosamine, after 6-hr labeling, the epithelial-mesenchymal junction was heavily labeled and the trypsin-isolated enamel organs accumulated substantial amounts of surface label, corresponding to the redeposited basement membrane. At Day 16 stage, these labels always had a uniform distribution and decreased during chase without any redistribution. At Day 18 stage, when the terminal differentiation of odontoblasts occurred the label accumulated in a unique pattern: much more label was at the epithelial surface corresponding to the top of the cusps than in the apical parts. During chase and only in intact tooth germs epithelial surfaces which had labeled poorly during pulse became labeled, but those labeling heavily during pulse lost label. This pattern existed only in the presence of mesenchyme. EDTA treatment of [3H]glucosamine-labeled teeth enabled us to obtain isolated dental papillae with surface label. Distribution of this label was exactly the same as that for the epithelial-mesenchymal junction of intact teeth. During chase, these dental papillae completely lost the surface label. The mesenchyme seen to control the synthesis and/or the degradation of epithelially derived [3H]glucosamine-labeled material

  14. Selective labeling of apomorphine receptors by 3H-LSD

    There are at least two types of dopamine receptors: the 3H-dopamine or 3H-apomorphine receptor (with high or nM affinity for dopamine), and the 3H-neuroleptic receptor (with low or μm affinity for dopamine). While 3H-LSD can label the 3H-neuroleptic receptor, this study was done in order to label the 3H-apomorphine/dopamine receptor site. In the presence of excess phentolamine, serotonin and spiperone (to preculude binding to α-adrenergic, serotonergic and neuroleptic receptors, respectively) similar concentrations of dopaminergic drugs inhibited the binding (to calf caudate) of 3H-LSD and 3H-apomorphine. This is compatible with the concept that the 3H-apomorphine/dopamine receptor and the 3H-neuroleptic/dopamine receptor are separate. (Auth.)

  15. Dynamic stereochemistry of erigeroside by measurement of 1H- 1H and 13C- 1H coupling constants

    Tafazzoli, Mohsen; Ghiasi, Mina; Moridi, Mahdi

    2008-07-01

    Erigeroside was extracted from Satureja khuzistanica Jamzad (Marzeh Khuzistani in Persian, family of lamiaceae), and 1H, 13C, 13C{ 1H}, 1H- 1H COSY, HMQC and J-HMBC were obtained to identify this compound and determine a complete set of J-coupling constants ( 1JC-H, 2JC-H, 3JC-H and 3JH-H) values within the exocyclic hydroxymethyl group (CH 2OH) and anomeric center. In parallel, density functional theory (DFT) using B3LYP functional and split-valance 6-311++G** basis set has been used to optimized the structures and conformers of erigeroside. In all calculations solvent effects were considered using a polarized continuum (overlapping spheres) model (PCM). The dependencies of 1J, 2J and 3J involving 1H and 13C on the C 5'-C 6' ( ω), C 6'-O 6' ( θ) and C 1'-O 1' ( φ) torsion angles in erigeroside were computed using DFT method. Complete hyper surfaces for 1JC1',H1', 2JC5',H6'R, 2JC5',H6'S, 2JC6',H5', 3JC4',H6'R, 3JC4',H6'S and 2JH6'R-H5'S as well as 3JH5',H6'R were obtained and used to derive Karplus equations to correlate these couplings to ω, θ and φ. These calculated J-couplings are in agreement with experimental values. These results confirm the reliability of DFT calculated coupling constants in aqueous solution.

  16. Structure of Ln2(PO3H)3.H2O (Ln=Pr, Nd)

    Dipraseodymium triphosphite monohydrate, Pr2(PO3H)3.H2O, Mr=539.8, monoclinic, P21/n, a=9.620(2), b=8.005(1), c=13.119(2) A, β=108.98(1)deg, V=955.4(3) A3, Z=4, Dm=3.72(1), Dx=3.754 Mg m-3, λ(Mo Kα)=0.71073 A, μ=10.68 mm-1, F(000)=992, T=293 K, R=0.025 for 1947 independent reflections. Dineodymium triphosphite monohydrate, Nd2(PO3H)3.H2O, Mr=546.4, monoclinic, P21/n, a=9.581(2), b=7.980(2), c=13.056(3) A, β=108.95(1)deg, V=944.2(4) A3, Z=4, Dm=3.81(1), Dx=3.845 Mg m-3, λ(Mo Kα)=0.71073 A, μ=11.51 mm-1, F(000)=1000, T=293 K, R=0.0305 for 1992 independent reflections. The structure contains three independent phosphite anions. Both Ln3+ are eight-coordinated: One by eight O atoms of six different phosphite anions, but the other by only seven O atoms of six different phosphite anions and one water O atom. (orig.)

  17. Synthetic studies towards putative yuremamine using an iterative C(sp(3))-H arylation strategy.

    Calvert, Matthew B; Sperry, Jonathan

    2016-06-28

    An overview of an iterative, 8-aminoquinoline (AQ)-directed C(sp(3))-H arylation strategy towards the pyrroloindole structure initially assigned to the alkaloid yuremamine is described. During initial efforts using a model indane system, it was discovered that the iodoresorcinol unit was not a viable C(sp(3))-H arylation partner when masked as its dimethyl ether but upon switching to a MOM group, the ether oxygen served to stabilise the high valent Pd intermediate during the reaction, thus promoting reductive elimination and leading to acceptable yields of the C(sp(3))-H arylation product. The second C(sp(3))-H arylation with an iodopyrogallol gave a 1,3-diarylated model yuremamine system possessing the desired 1,3-cis relationship. When the successful model studies were applied to a pyrroloindole system in pursuit of yuremamine, it became apparent that C9 underwent competing C(sp(2))-H arylation if left vacant, but installing a tryptamine side chain at this site prevented the desired C(sp(3))-H arylation from occurring altogether. However, a C9-methyl pyrroloindole underwent iterative C(sp(3))-H arylation at C1 with an iodoresorcinol followed by C3 with an iodopyrogallol to give a diarylated product with the aryl groups in the undesired 1,3-trans-relationship, arising from epimerisation at C1 during the second C(sp(3))-H arylation event. Although the synthesis of putative yuremamine was not accomplished, several findings are disclosed that will serve as useful additions to the burgeoning field of directed C(sp(3))-H arylations and related C-H functionalization reactions. PMID:26891188

  18. Photodisintegration of /sup 3/H and /sup 3/He. [Threshold to 25 MeV

    Faul, D.D.

    1980-09-01

    The photoneutron cross sections for /sup 3/H and /sup 3/He have been measured from threshold to approx. 25 MeV with monoenergetic photons from the annihilation in flight of fast positrons at the LLL Electron-Positron Linear Accelerator facility. These reactions include the two-body breakup of /sup 3/H and the three-body breakup of both /sup 3/H and /sup 3/He; these measurements for /sup 3/H are the first to span the energy region across the peaks of the cross sections. An efficient BF/sub 3/-tube-and-paraffin neutron detector and high-pressure gaseous samples of several moles each (the activity of the /sup 3/H sample was approx. 200,000 Ci) were employed in these measurements. Measurements on /sup 16/O and /sup 2/H also were performed to verify the absolute cross-section scale. The results, when compared with each other and with results for the two-body breakup cross section for /sup 3/He from the literature, show that the two-body breakup cross sections for /sup 3/H and /sup 3/He have nearly the same shape, but the one for /sup 3/He lies lower in magnitude; the three-body breakup cross section for /sup 3/He lies higher in magnitude and is broader in the peak region and also rises less sharply from threshold than that for /sup 3/H; and these measured differences between the cross sections for the breakup modes largely compensate in their sum, so that the total photon absorption cross sections for /sup 3/H and /sup 3/He are nearly the same in both size and shape at energies near and above their peaks. Theoretical results from the literature disagree with the experimental results to a certain extent over the entire photon-energy region for which the photoneutron cross sections were measured. 50 figures, 7 tables.

  19. The serum 14C-triolein/3H-oleic acid assimilation test for differential diagnosis of maldigestion and malabsorption

    In 125 consecutive patients the measurement of serum radioactivities after simultaneous ingestion of 14C-triolein and 3H-oleic acid was investigated as a test of lipid assimilation. The sum of the 2-h and 4-h concentrations of 14C in serum (se(2+4)14C) was most useful as an index of lipid assimilation, and the 2-h serum 3H/14C ratio (se-3H/14C) reflected lipid digestion. Normal values were se(2+4)14C >= 1.0% of the dose ingested per litre serum and se-3H/14C14C correlated significantly with faecal fat (r = -0.56, P 7 g/day. False-negative values appeared mainly in the patients with moderate steatorrhoea and gastrointestinal anastomoses. Only one false-positive se(2+4)14C value was found. Se-3H/14C was abnormal in 24 of the 34 patients with maldigestion with two false-positive results. When the results of se(2+4)14C and se-3H/14C were combined, the predictive value of the test result '' normal lipid assimilation'' was 0.75, that of the test result ''maldigestion'' was 0.93 and that of ''malabsorption'' 0.71. It is concluded that the serum 14C-triolein/3H-oleic acid assimilation test is convenient and inexpensive and may be useful when quantitative faecal collections are not available

  20. Differential binding of /sup 3/H-imipramine and /sup 3/H-mianserin in rat cerebral cortex

    Dumbrille-Ross, A.; Tang, S.W.; Coscina, D.V.

    1981-11-16

    Drug competition profiles, effect of raphe lesion, and sodium dependency of the binding of two antidepressant drugs /sup 3/H-imipramine and /sup 3/H-mianserin to rat cerebral cortex homogenate were compared to examine whether the drugs bound to a common ''antidepressant receptor.'' Of the neurotransmitters tested, only serotonin displaced binding of both /sup 3/H-imipramine and /sup 3/H-mianserin. /sup 3/H-Mianserin binding was potently displaced by serotonin S/sub 2/ antagonists and exhibited a profile similar to that of /sup 3/H-spiperone binding. In the presence of the serotonin S/sub 2/ antagonist spiperone, antihistamines (H/sub 1/) potently displaced /sup 3/H-mianserin binding. /sup 3/H-Imipramine binding was displaced potently by serotonin uptake inhibitors. The order of potency of serotonergic drugs in displacing /sup 3/H-imipramine binding was not similar to their order in displacing /sup 3/H-spiperone or -3H-serotonin binding. Prior midbrain raphe lesions greatly decreased the binding of /sup 3/H-imipramine but did not alter binding of /sup 3/H-mianserin. Binding of /sup 3/H-imipramine but not /sup 3/H-mianserin was sodium dependent. These results show that /sup 3/H-imipramine and /sup 3/H-mianserin bind to different receptors. /sup 3/H-Imipramine binds to a presynaptic serotonin receptor which is probably related to a serotonin uptake recognition site, the binding of which is sodium dependent. /sup 3/H-Mianserin binds to postsynaptic receptors, possibly both serotonin S/sub 2/ and histamine H/sub 1/ receptors, the binding of which is sodium independent.

  1. [3H]Clonazepam, like [3H]flunitrazepam, is a photoaffinity label for the central type of benzodiazepine receptors

    [3H]Clonazepam, like [3H]flunitrazepam, is irreversibly bound to membrane proteins of brain tissue when exposed to UV light. In polyacrylamide gel electrophoresis followed by fluorography, the same pattern of photolabelled proteins was obtained in cerebellum and in hippocampus when either [3H]clonazepam or [3H]flunitrazepam was used as photoaffinity label. Since [3H]clonazepam does not interact with the peripheral type of benzodiazepine binding site present in the brain, these results confirm previous evidence that the proteins photolabelled with [3H]flunitrazepam are associated with the central type of benzodiazepine receptor. (Auth.)

  2. Autoradiographic localization of binding sites for [3H] γ-aminobutyrate, [3H] muscimol, (+) [3H] bicuculline methiodide and [3H] flunitrazepam in cultures of rat cerebellum and spinal cord

    Cultures of rat cerebellum and spinal cord were used to visualize sites for [3H]γ-aminobutyrate, [3H]muscimol, [3H]bicuculline methiodide and [3H] flunitrazepam by autoradiography. In cerebellar cultures, many large neurons (presumably Purkinje cells) and interneurons were labelled. In spinal cord cultures, these compounds were mainly bound to small and medium-sized neurons, whereas the majority of large neurons were unlabelled. No binding sites for these radioligands were found on glial cells. Binding of [3H]γ-aminobutyrate, [3H]muscimol and [3H]bicuculline methiodide was markedly reduced or inhibited by adding unlabelled γ-aminobutyrate, muscimol and bicuculline (10-3M) respectively to the incubation medium. Addition of a thienobenzazepine markedly reduced binding with [3H]flunitrazepam. It is concluded that tissues cultures are an excellent tool to visualize the cellular localization of binding sites for neurotransmitters and drugs using autoradiography. (author)

  3. Intense laser induced field ionization of C2H2, C2H4,and C2H6

    GAO Lirong; JI Na; XONG Yijia; TANG Xiaoping; KONG Fan'ao

    2003-01-01

    Using HOMO Field Ionization Model, the tunneling probabilities and the theoretical threshold intensities of the field ionizations of acetylene, ethylene, and ethane in intense laser field are calculated. C2H2, C2H4, and C2H6 were irradiated by 800 nm, 100 fs laser pulses with the intensity range of 1013-1014 W/cm2. A TOF-mass spectrometer was coupled to the laser system and used to experimentally investigate the field ionization of these molecules. The experimental ionization threshold intensities are obtained. The calculating results of the three molecules agree well with the experimental results, indicating that HOMO Field Ionization Model is valid for the ionization of polyatomic molecules in intense laser field.

  4. In vivo labeling of cocaine receptors with 3H-(-) cocaine, 3H-WIN 35,065-2 and 3H-WIN 35,428

    11C-(-)cocaine (-COC) has recently been employed to image -COC binding sites in vivo using PET. Two analogs of -COC, WIN 35,065-2 (WIN-2) and WIN 35,428 (CFT), have been shown in vitro to exhibit higher affinity for the -COC receptor than -COC. The present study evaluates 3H-WIN-2 and 3H-CFT as in vivo receptor labels in mice with a view towards the use of these compounds as PET ligands for -COC receptors in the living human brain. 3H-labeled -COC, WIN-2 and CFT were injected i.v. into mice and their specific binding in the CNS determined. Peak striatal/cerebellar (S/C) ratios were reached at 5 minutes post injection with -COC (1.56), at 45 minutes with 3H-WIN-2 (3.30) and 60 minutes with 3H-CFT (4.0). The specificity of in vivo binding of 3H-WIN-2 and 3H-CFT was tested by pre-injection of various drugs. Binding of 3H-WIN-2 and 3H-CFT was dose-dependently blocked by cold WIN-2 and CFT, and by dopamine uptake site inhibitors (mazindol, GBR 12,909, nomifensine), but not by (+)COC, paroxetine and desipramine. The data indicate that 3H-WIN-2 and 3H-CFT exhibit improved in vivo binding (higher S/C ratios, longer retention time at the -COC receptor/dopamine transporter) compared to -COC and support their testing in PET studies

  5. Pressure Effects on Product Channels of the Allyl Radical Reactions; C3H5+C3H5 and C3H5+CH3

    Halpern, J. B.; N'Doumi, M.; Fahr, A.

    2011-12-01

    Relatively large hydrocarbon molecules (C4, C6 and larger) have been detected in several planetary environments. The mechanism for the formation of such large molecular species and detailed mechanism for their potential destruction are not well understood and are of considerable current interest. Previously we have studied the kinetics and product channels of small unsaturated hydrocarbon radical (C2 and C3s) reactions relevant to planetary atmospheric modeling. Reactions of C2 radicals (such as vinyl, H2CCH and ethynyl C2H) and C3 radicals (such as propargyl, HCCCH2) can affect the abundances of a large number of stable observable C3, C4, C5, C6 and larger molecules, including linear, aromatic and even poly aromatic molecules. Pressure-dependent product yields have been determined experimentally for the self- and cross-radical reactions performed at 298 K and at pressures between ~4 Torr (0.5 kPa) and 760 Torr (101 kPa). Final reaction products were quantitatively determined using a gas chromatograph with mass spectrometry/flame ionization detection (GC/MS/FID). In some cases complementary computational studies extended the pressure and temperature range of the experiments and provided valuable information on the complex reaction mechanisms. Theses studies provide a systematic framework so that important energetic and structural parameters for radical-radical reactions can be assessed. Here we report recent results for the allyl radical reactions H2CCCH3+ H2CCCH3 and H2CCCH3+CH3. For the allyl radical self-reaction, at high pressures the "head -to-head", combination channel forming 1,5-hexadiene is dominant with a combination/disproportionation = 1,5-hexadiene/propyne ratio of about 24 at 500 Torr (67 kPa, T=298K). At low pressures the ratio is substantially reduced to about 1.2 (at 0.3 kPa) and other major products are observed including allene, propene, 1-butene and propyne.

  6. Investigation on the Interactions of NiCR and NiCR-2H with DNA

    Chitranshi, Priyanka; Chen, Chang-Nan; Jones, Patrick R.; Faridi, Jesika S.; Xue, Liang

    2010-01-01

    We report here a biophysical and biochemical approach to determine the differences in interactions of NiCR and NiCR-2H with DNA. Our goal is to determine whether such interactions are responsible for the recently observed differences in their cytotoxicity toward MCF-7 cancer cells. Viscosity measurement and fluorescence displacement titration indicated that both NiCR and NiCR-2H bind weakly to duplex DNA in the grooves. The coordination of NiCR-2H with the N-7 of 2′-deoxyguanosine 5′-monophosphate (5′-dGMP) is stronger than that of NiCR as determined by 1H NMR. NiCR-2H, like NiCR, can selectively oxidize guanines present in distinctive DNA structures (e.g., bulges), and notably, NiCR-2H oxidizes guanines more efficiently than NiCR. In addition, UV and 1H NMR studies revealed that NiCR is oxidized into NiCR-2H in the presence of KHSO5 at low molar ratios with respect to NiCR (≤4). PMID:20671951

  7. Comparison of [3H]nicotine and [3H]acetylcholine binding in mouse brain: regional distribution

    In a continuing study of nicotine binding sites, the authors determined the relative amount of nicotine binding and acetylcholine binding in various brain regions of C57/BL and of DBA mice. Although midbrain showed the highest and cerebellum the lowest binding for both [3H]nicotine and [3H]acetylcholine, the ratio of nicotine to acetylcholine binding showed a three-fold regional variation. Acetylcholine inhibition of [3H]nicotine binding indicated that a portion of nicotine binding was not inhibited by acetylcholine. These results indicate important differences between the binding of (+/-)-[3H]nicotine and that of [3H]acetylcholine

  8. Clinical and treatment effects on 3H-clonidine and 3H-imipramine binding in elderly depressed patients

    3H-clonidine and 3H-imipramine binding were measured in depressed patients, 55 years and older. There was no significant difference in either 3H-clonidine or 3H-imipramine binding between depressed patients and age- and sex-matched controls. There was no significant correlation between 3H-clonidine or 3H-imipramine binding and severity of depression before treatment. There was a significant negative correlation between the K/sub D/ of 3H-imipramine binding sites and Hamilton score over seven weeks of antidepressant treatment. There was no significant difference between receptor data of responders and nonresponders to antidepressant treatment. 19 references, 2 tables

  9. Synthesis of 1-C2H3 theophylline and 3-C2H3 theophylline

    This article describes a three step-selective deuteration method of 1-methyl and 3-methylxanthine, after protection of the N-7 position by chloromethylpivalate and alkylation by trideuteromethyl iodide ; yielding 1-C2H3 and 3-C2H3 theophylline. (author)

  10. 5,5′-(Butane-1,4-diylbis(1H-tetrazole dihydrate

    Jian-Hua Xin

    2010-12-01

    Full Text Available The title compound, C6H10N8·2H2O, was prepared by the reaction of hexanedinitrile and sodium azide. The di-1H-tetrazole molecule lies on a crystallographic centre of inversion and is linked to the water molecules by N—H...O and O—H...N hydrogen bonds, forming a two-dimensional supramolecular structure in the crystal.

  11. Synthesis of psilocin labelled with 14C and 3H

    14C- and 3H-labelled psilocin (4-hydroxy-N,N-dimethyl-tryptamine), the principal, active agent of hallucinogenic mushrooms, was synthesized from 2-methyl-3-nitrophenol via 4-benzyloxyindole. 14C-Labelled potassium cyanide was reacted with 4-benzyloxygramine (obtained from 4-benzyloxyindole) to give 14C-4-benzyloxy-3-indole acetic acid, an intermediate for 14C-psilocin synthesis. 3H-Labelled lithium aluminium hydride was used to react with 4-benzyloxy-3-indole-N,N-dimethyl-glyoxylamide (obtained from 4-benzyloxyindole) to give 3H-4-benzyloxy-psilocin which was debenzylated to form 3H-psilocin. (author)

  12. Synthesis and Characterization of Tungstite (WO3.H2O) Nanoleaves and Nanoribbons

    Ahmadi, Majid; Guinel, Maxime J-F

    2013-01-01

    An environmentally benign method capable of producing large quantities of materials was used to synthesize tungstite (WO3.H2O) leaf-shaped nanoplatelets (LNPs) and nanoribbons (NRs). These materials were simply obtained by aging of colloidal solutions prepared by adding hydrochloric acid (HCl) to dilute sodium tungstate solutions (Na2WO4.2H2O) at a temperature of 5-10oC. The aging medium and the pH of the precursor solutions were also investigated. Crystallization and growth occurred by Ostwa...

  13. (3)H activity comparison between FTMC, VNIIM and LNE-LNHB.

    Cassette, Philippe; Butkus, Paulius; Gudelis, Arunas; Shilnikova, Tatiana

    2016-03-01

    An activity comparison of tritiated water was organized in 2013 between 3 laboratories: FTMC (Lithuania), LNE-LNHB (France) and VNIIM (Russia). The solution was prepared by LNHB and ampoules were sent to the others laboratories. This solution was standardized in terms of activity per unit mass by participant laboratories using the Triple to Double Coincidence Ratio (TDCR) method in liquid scintillation counting (LSC). The tritiated water solution is traceable to the solution prepared by LNHB for the CCRI(II)-K2.H-3 2009 (3)H international comparison. PMID:26651170

  14. Synthesis of [3H]FPL 64176, a potent calcium channel activator

    Tritium labelled FPL 64176 (1, methyl 2,5-dimethyl-4-[2-(phenylmethyl)benzoyl]-1H-pyrrole-3-carboxylate), a potent calcium channel activator with insulinotropic properties was synthesized from the corresponding bromo derivative (3) using tritium gas and Pd/C catalyst. (3) was in turn prepared from methyl 2,5-dimethylpyrrole-3-carboxylate (4) in a one pot procedure. The specific activity of [3H]FPL 64176 was 38 mCi/mmol and radiochemical purity >98%. (Author)

  15. Synthesis and Anticonvulsant Activity of Some Quinazolin-4-(3H-one Derivatives

    Safinaz Abbas

    2008-10-01

    Full Text Available A number of 3-substituted-2-(substituted-phenoxymethyl quinazolin-4(3H-one derivatives 4a,b, 5a-c, 6, 7a-f, 8a-e and 9a,b have been synthesized. Their structures have been elucidated on the basis of elemental analyses and spectroscopic studies (IR, 1H-NMR, MS. A preliminary evaluation of the anticonvulsant activity of the prepared compounds has indicated that compounds 4b, 7b-f, 8a and 9b exhibit significant anticonvulsant activity, while compounds 6, 8b and 8d show mild to moderate activity.

  16. catena-Poly[[(diiodidocadmium-μ-{1-[(1H-benzimidazol-2-ylmethyl]-1H-imidazole-κ2N:N′}] N,N-dimethylformamide monosolvate

    Bingtao Liu

    2011-12-01

    Full Text Available In the title complex, {[CdI2(C11H10N4]·C3H7NO}n, the CdII ion is four-coordinated by two N atoms from two 1-[(1H-benzimidazol-1-ylmethyl]-1H-imidazole (bmi ligands and by two terminal I− anions in a distorted tetrahedral geometry. One of the two I− anions is disordered over two sets of sites, with refined occupancies of 0.66 (5 and 0.34 (5. The CdII ions are bridged by bmi ligands, leading to the formation of a chain along [001]. Dimethylformamide solvent molecules are located between these chains. Classical N—H...O hydrogen bonding between the bmi ligands and the solvent molecules leads to a consolidation of the structure.

  17. Supramolecular stabilization of N(2)H(7)(+).

    Atwood, Jerry L; Barbour, Leonard J; Jerga, Agoston

    2002-03-13

    The cation N(2)H(7)(+) has been stabilized in a largely hydrophobic supramolecular environment and characterized in the solid state. The cation is situated in the bowl-shaped cavity of calix[4]arene. All of the hydrogen atoms are clearly discernible owing to high-quality X-ray data as well as lack of disorder and symmetry-imposed ambiguity. It appears that electrostatic interactions play a critical role in stabilizing the structure. PMID:11878959

  18. Protein kinase C-α mediates TNF release process in RBL-2H3 mast cells

    Abdel-Raheem, Ihab T; Hide, Izumi; Yanase, Yuhki; Shigemoto-Mogami, Yukari; SAKAI, Norio; Shirai, Yasuhito; Saito, Naoaki; Hamada, Farid M; El-Mahdy, Nagh A; Elsisy, Alaa El-Din E; Sokar, Samya S; Nakata, Yoshihiro

    2005-01-01

    To clarify the mechanism of mast cell TNF secretion, especially its release process after being produced, we utilized an antiallergic drug, azelastine (4-(p-chlorobenzyl)-2-(hexahydro-1-methyl-1H-azepin-4-yl)-1-(2H)- phthalazinone), which has been reported to inhibit TNF release without affecting its production in ionomycin-stimulated RBL-2H3 cells.Such inhibition was associated with the suppression of an ionomycin-induced increase in membrane-associated PKC activity rather than the suppressi...

  19. Dissociative recombination of N2H+

    dos Santos, S. Fonseca; Ngassam, V.; Orel, A. E.; Larson, Å.

    2016-08-01

    The direct and indirect mechanisms of dissociative recombination of N2H+ are theoretically studied. At low energies, the electron capture is found to be driven by recombination into bound Rydberg states, while at collision energies above 0.1 eV, the direct capture and dissociation along electronic resonant states becomes important. Electron-scattering calculations using the complex Kohn variational method are performed to obtain the scattering matrix as well as energy positions and autoionization widths of resonant states. Potential-energy surfaces of electronic bound states of N2H and N2H+ are computed using structure calculations with the multireference configuration interaction method. The cross section for the indirect mechanism is calculated using a vibrational frame transformation of the elements of the scattering matrix at energies just above the ionization threshold. Here vibrational excitations of the ionic core from v =0 to v =1 and v =2 for all three normal modes are considered and autoionization is neglected. The cross section for the direct dissociation along electronic resonant states is computed with wave-packet calculations using the multiconfiguration time-dependent Hartree method, where all three internal degrees of freedom are considered. The calculated cross sections are compared to measurements.

  20. 1H NMR in a-Si

    Carlos, W. E.; Taylor, P. C.

    1982-10-01

    Results of pulsed NMR studies of hydrogen in a-Si: H prepared at several laboratories by glow discharge of silane are presented. The origins of the two 1H NMR lines seen in almost all samples of a-Si: H are discussed. Solid-echo measurements are presented which indicate that these two components are due to spatially isolated groups of protons. We attribute the narrow line to protons slightly clustered in the bulk of the material and the broad line to protons distributed on internal surfaces. The spin-lattice relaxation time shows a minimum at T~30 K which is interpreted as due to relaxation via spin diffusion to a small number of H2 molecules acting as relaxation centers. Annealing results suggest that all the hydrogen molecules are trapped in very similar sites.

  1. Group theoretical analysis of the H3+ +H2 ↔ H5+ reaction

    Lin, Zhou

    2016-06-01

    The H3+ +H2 →H2 + H3+ proton transfer reaction is complicated due to the proton scrambling from the large amplitude motions in the H5+ intermediate. In order to understand this reaction, high-resolution spectroscopic studies are necessary for the reactants/products and the intermediate, and the group theoretical analysis is an essential aspect in the prediction and interpretation of these spectra. With five indistinguishable protons, H5+ is characterized using the G240 complete nuclear permutation-inversion (CNPI) group. For most of the configurations sampled by the reaction path, the feasible permutations depend on the distance between the H3+ and H2 fragments. Subgroups of G240 can be used to describe these feasible permutations. Specifically, we consider two limits of the molecular configurations. The equilibrium structure of H5+ , i.e., [H2 -H -H2 ]+, can be described using the G16 molecular symmetry group, while the dissociation products, i.e., H3+ ⋯H2 , require the G24 molecular symmetry group. In the present study, a group theoretical analysis is performed for both limits, providing the symmetries for the nuclear spins and rovibrational wave functions. Also, spectroscopic properties for [H2 -H -H2 ]+, particularly rovibrational couplings and electric dipole selection rules, as well as correlations of energy levels between [H2 -H -H2 ]+ and H3+ ⋯H2 , are obtained.

  2. Uptake of [3H]glycine and [3H]GABA by amacrine cells in the cat retina

    After intravitreal injection, [3H]glycine accumulates in 3 distinct subpopulations of amacrine cells in the cat retina whereas [3H]GABA accumulates in 4 different subpopulations. Each labelled cell type can be distinguished on the basis of size and cytologic features. The density of label associated with each subpopulation serves as an additional distinguishing characteristic. [3H]Glycine is concentrated within the outer two-thirds of the inner plexiform layer (IPL). [3H]GABA is localized in two narrow bands in the outer half of the IPL and in a wider band adjacent to the ganglion cell layer. (Auth.)

  3. Accumulation and overflow of 3H following incubation of the guinea-pig gall bladder with [3H]-noradrenaline

    Doggrell, Sheila A.; Vincent, Lynn

    1980-01-01

    1 Strips of guinea-pig gall bladder readily accumulate 3H following incubation in the presence of 5 × 10-8 M (-)-[3H]-noradrenaline. This accumulation was reduced by lowering the incubation temperature (from 37° to 23°C), by cocaine (10-6 M), by nortriptyline (10-8, 10-6 and 10-4 M) and following incubation of the tissues with 6-hydroxydopamine (10-3 M for 3 h). At 10-6 M, (-)-noradrenaline and (-)-adrenaline, but not (-)-isoprenaline, inhibited the accumulation of 3H.

  4. Sodium modulation of 3H-agonist and 3H-antagonist binding to alpha 2-adrenoceptor subtypes.

    MacKinnon, A. C.; Spedding, M.; Brown, C. M.(University of Victoria, V8W 3P6, Victoria, British Columbia, Canada)

    1993-01-01

    1. The alpha 2-adrenoceptors on human platelets and neonatal rat lung were characterized with the agonist and antagonist ligands [3H]-adrenaline and [3H]-RS-15385-197 respectively. A correlation of affinities for 3H-antagonist binding showed the receptors to be of the alpha 2A-(platelet) and alpha 2B-(neonatal rat lung) adrenoceptor subtypes, whereas a correlation of affinities for 3H-agonist binding showed the receptors to have similar characteristics (r = 0.88). 2. NaCl (100 mM) had no effe...

  5. Synthesis and antimicrobial activities of new oxime carbamates of 3-aryl-2-thioquinazolin-4(3H)-one

    Suresh S Patil; Swati D Jadhav; M B Deshmukh

    2012-09-01

    S-alkylation of 3-aryl-2-thioquinazolin-4(3H)-one (1) with chloroacetone gave 2-(propanonyl thio)-3-arylquinazol-4(3H)ones (2). Further, the treatment of compound (2) with hydroxylamine hydrochloride gave the corresponding oximes (3) which on reaction with phenyl isocyanate in THF yielded corresponding oxime carbamates 4. The synthesized compounds have been confirmed using IR and 1H NMR, mass spectral data together with elemental analysis. All newly synthesized compounds have been tested for their antibacterial and antifungal activities.

  6. Main: 1V3H [RPSD[Archive

    Full Text Available 1V3H 大豆 Soybean Glycine max (L.) Merrill Beta-Amylase Name=Bmy1; Glycine Max Molecule: Beta-Amylase; Chai... 495 AA, Molecular weight: 56011 Da ATSDSNMLLNYVPVYVMLPLGVVNVDNVFEDPDGLKEQLLQLRAAGVDGVMVDVWWGIIELKGPKQYDWRAYRSLFQLVQECGLTLQAI...MSFHQCGGNVGDIVNIPIPQWVLDIGESNHDIFYTNRSGTRNKEYLTVGVDNEPIFHGRTAIEIYSDYMKSFRENMSDFLESGLIIDIEVG...FLTWYSNKLLNHGDQILDEANKAFLGCKVKLAIKVSGIHWWYKVENHAAELTAGYYNLNDRDGYRPIARMLSRHHAILNFTCLEMRDSEQPSDAKSGPQELVQQVLSG...GWREDIRVAGENALPRYDATAYNQIILNAKPQGVNNNGPPKLSMFGVTYLRLSDDLLQKSNFNIFKKFVLKMHADQDYCANPQKYNHAITPLKPSAPKIPIEVLLEATKPTLPFPWLPETDMKVDG soybean_1V3H.jpg ...

  7. 3He(3H,γ)6Li

    The authors have calculated the 3He(3H,γ)6Li reaction rate at big bang temperatures based on a microscopic study in the framework of the Generator Coordinate Method. It is discussed whether 6Li could be made by 3He + 3H fusion in the early epoch of our universe

  8. Tetraaqua{1-[(1H-1,2,3-benzotriazol-1-ylmethyl]-1H-1,2,4-triazole}sulfatocobalt(II dihydrate

    Yu-xian Li

    2011-08-01

    Full Text Available In the title complex, [Co(SO4(C9H8N6(H2O4]·2H2O, the CoII ion is six-coordinated by one N atom from a 1H-1,2,3-benzotriazol-1-ylmethyl]-1H-1,2,4-triazole ligand, one O atom from a monodentate sulfate ligand and four water molecules in a slightly distorted octahedral geometry. The sulfate ligand is rotationally disordered over two sets of sites with refined occupancies of 0.662 (15 and 0.338 (15. In the crystal, complex molecules and solvent water molecules are linked through intermolecular O—H...O and O—H...N hydrogen bonds into a three-dimensional network.

  9. Crystal structures and luminescence properties of two Cd(II) complexes based on 2-(1H-imidazol-1methyl)-6-methyl-1H-benzimidazole

    Zhang, Yuhong; Meng, Xiangru; Wen, Yu; Li, Peng; Ma, Lin [Zhengzhou Univ. (China). College of Chemistry and Molecular Engineering; Zhang, Qiuju [Zhengzhou Univ. (China). Clinical Testing Section

    2015-11-01

    Two new complexes, {[Cd(immb)I_2].DMF}{sub n} (1) and {[Cd_3(immb)(btc)_2]. H_2O}{sub n} (2) (immb = 2-(1H-imidazol- 1-methyl)-6-methyl-1H-benzimidazole, btc = 1,2,3-benzenetricarboxylate, DMF = dimethyl formamide), have been synthesized and characterized. Single crystal X-ray diffraction shows that 1 exhibits a chain structure constructed by immb ligands bridging Cd(II) ions. In 2, Cd(II) ions are linked by immb ligands with bridging mode and btc3- anions with the μ{sub 2}-η{sup 2}:η{sup 1} bonding pattern leading to a 2D structure. Luminescent properties have been investigated in the solid state at room temperature.

  10. Synthesis and Molecular Structure of 1,5,1',5'-Tetraphenyl-1H,1H'-3,3'-dialkylthio-bi-1,2,4-triazole

    JIANG Wen-Qing; LIU Tian-Bao; ZOU Jian-Ping; ZHANG Yong

    2007-01-01

    The title compound 1,5,1',5'-tetraphenyl-1H,1H'-3,3'-dialkylthio-bi-1,2,4-triazole (2, C28H20N6S2, Mr=504.62) was prepared by the reaction of 1-benzoyl-3-phenylaminothiourea 1 and Mn(OAc)3·2H2O in acetic acid under microwave irradiation. The crystal is of monoclinic, space group P21/c with a=11.3931(10), b=16.5787(14), c=26.470(2) (A), β=98.274(2)°, Z=8, V=4947.8(8) (A)3, Dc=1.355 g/cm3, μ(MoKα) (A) 0.245 mm-1, F(000)=2096, the final R=0.0583 and Wr=0.1502 for 8705 observed reflections (Ⅰ > 2σ(Ⅰ)). X-ray analysis reveals that the title compound is 1,5,1',5'-tetraphenyl-1H,1H'-3,3'-dialkylthio-bi-1,2,4-triazole, and its formation mechanism was proposed.

  11. Spectroscopic Studies with N-Chloroarylsulphonamides: IR and 1H, 13C and 23Na Nmr Spectra of Sodium Salts of N-Chloro-Mono- and Di-Substituted-Benzenesulphonamides, 4-X-C6H4SO2NANCl (X = H; CH3; C2H5; F; Cl; Br; I or NO2) and i-X, j-YC6H3SO2NANCl (i-X, j-Y = 2,3-(CH3)2; 2,4-(CH3)2; 2,5-(CH3)2; 2-CH3, 4-Cl; 2-CH3, 5-Cl; 3-CH3, 4-Cl; 2,4-Cl2 or 3,4-Cl2)

    Gowda; D'Souza, J. D.; Kumar, B. H. Arun

    2003-01-01

    In an effort to introduce N-chloroarylsulphonamides of different oxydising strengths, sixteen sodium salts of N-chloro-mono- and di-substituted benzenesulphonamides of the configuration, 4- X-C6H4SO2NaNCl (where X = H; CH3; C2H5; F; Cl; Br; I or NO2) and i-X, j-YC6H3SO2NaNCl (where i-X, j-Y = 2,3-(CH3)2; 2,4-(CH3)2; 2,5-(CH3)2; 2-CH3,4-Cl; 2-CH3,5-Cl; 3-CH3,4-Cl; 2,4- Cl2 or 3,4-Cl2) are prepared, characterized through their infrared spectra in the solid state and NMR spectra in solution. The υN-Cl frequencies vary in the range 950 - 927 cm-1. Effects of substitution in the benzene ring in terms of electron donating and electron withdrawing groups have been considered, and conclusions drawn. The chemical shifts of aromatic protons and carbon-13 in all the N-chloroarylsulphonamides have been calculated by adding substituent contributions to the shift of benzene. Considering the approximation employed the agreement between the calculated and experimental chemical shift values for different protons or carbon-13 is quite good. Effects of phenyl ring substitution on chemical shift values of both 1H and 13C are also graphically represented in terms of line diagrams.

  12. Quinolone-1-(2H)-ones as hedgehog signalling pathway inhibitors.

    Trinh, Trieu N; McLaughlin, Eileen A; Abdel-Hamid, Mohammed K; Gordon, Christopher P; Bernstein, Ilana R; Pye, Victoria; Cossar, Peter; Sakoff, Jennette A; McCluskey, Adam

    2016-07-14

    A series of quinolone-2-(1H)-ones derived from the Ugi-Knoevenagel three- and four-component reaction were prepared exhibiting low micromolar cytotoxicity against a panel of eight human cancer cell lines known to possess the Hedgehog Signalling Pathway (HSP) components, as well as the seminoma TCAM-2 cell line. A focused SAR study was conducted and revealed core characteristics of the quinolone-2-(1H)-ones required for cytotoxicity. These requirements included a C3-tethered indole moiety, an indole C5-methyl moiety, an aliphatic tail or an ester, as well as an additional aromatic moiety. Further investigation in the SAG-activated Shh-LIGHT2 cell line with the most active analogues: 2-(3-cyano-2-oxo-4-phenylquinolin-1(2H)-yl)-2-(1-methyl-1H-indol-3-yl)-N-(pentan-2-yl)acetamide (5), 2-(3-cyano-2-oxo-4-phenylquinolin-1(2H)-yl)-2-(5-methyl-1H-indol-3-yl)-N-(pentan-2-yl)acetamide (23) and ethyl (2-(3-cyano-2-oxo-4-phenylquinolin-1(2H)-yl)-2-(5-methyl-1H-indol-3-yl)acetyl)glycinate (24) demonstrated a down regulation of the HSP via a reduction in Gli expression, and in the mRNA levels of Ptch1 and Gli2. Analogues 5, 23 and 24 returned in cell inhibition values of 11.6, 2.9 and 3.1 μM, respectively, making this new HSP-inhibitor pharmacophore amongst the most potent non-Smo targeted inhibitors thus far reported. PMID:27272335

  13. Release of 3H2O form 1β,2β[3H]androstenedione by equine granulosa cells

    Granulosa cells were harvested from mares at various stages of the oestrous cycle and incubated in Krebs-Ringer bicarbonate buffer with 1β,2β[3H]androstenedione as substrate. The release of 3H2O expressed as CPM/h/mg protein varied from 44 000 to 768 000 in follicles from 7 mares. The release of 3H2O was not significantly altered by luteinizing hormone, follicle stimulating hormone or pregnant mare's serum gonadotrophin. There was a significant negative correlation between the release of 3H2O and the concentration of progesterone in the follicular fluid. Based on the assemption that the release of 3H2O represent total aromatization, these data suggest that the equine granulosa cells have a very active aromatizing enzyme system. (author)

  14. Temperature dependence of third order ion molecule reactions. The reaction H+3 + 2H2 = H+5 + H2

    The rate constants k1 for Reaction (1): H+3+2H2 = H+5+H2 were measured in the temperature range 100--300 degreeK. The temperature dependence of k1 has the form k1proportionalT-/subn/, where n=2.3. Pierce and Porter have reported a much stronger negative temperature dependence with n=4.6. The difference arises from a determination of k1 at 300 degreeK obtained by Arifov and used by Porter. The present k1 (300 degreeK) =9times10-30 (cm6 molecules-2center-dotsec-1). This is more than an order of magnitude larger than the Arifov value. The temperature dependence of third body dependent association reactions like (1) is examined on the basis of the energy transfer theory and the recently proposed trimolecular complex transition state theory by Meot-Ner, Solomon, Field, and Gershinowitz. The temperature dependence of the rate constant for the reverse reaction (-1) is obtained from k1 and the previously determined temperature dependence of the equilibria (1). k/sub -//sub 1/ gives a good straight line Arrhenius plot leading to k/sub -//sub 1/ =8.7times10-6 exp(-8.4/RT) cm3 molecules-1center-dotsec-1. The activation energy is in kcal/mole. The preexponential factor is much larger than the rate constant for Langevin collisions. This is typical for pyrolysis of ions involving second order activation

  15. Catalytic synthesis of 5-ethoxycarbonyl-4-(4-hydroxyphenyl)-6-methyl-3,4-dihydropyrimidine-2(1H)-ketone with H6P2W18O62/SiO2%H6P2W18O62/SiO2催化合成5-乙氧羰基-4-(4-羟基苯基)-6-甲基-3,4-二氢嘧啶-2(1H)-酮

    刘晓霞; 肖欢; 杨水金

    2015-01-01

    5-Ethoxycarbonyl-4-(4-hydroxyphenyl)-6-methyl-3,4-dihydropyrimidine-2(1H)-ketone was synthesized by using H6P2W18O62/SiO2 as the catalyst and p-hydroxy benzaldehyde,ethyl acetoacetate and urea as raw materials. Catalytic activity of this reaction using H6P2W18O62/SiO2 as the catalyst was explored. The effects of reaction on the yield of the product were investigated and the optimum conditions were determined as follows:fixing p-hydroxy benzaldehyde consumption is 0.04 mol,n(p-hydroxy benzaldehyde):n(ethyl acetoacetate):n(urea)=1∶1.5∶1.5,the mass ratio of the catalyst to total reactant is 1.5%,the reaction temperature is 80℃, and the reaction time is 1.0 h. The yield of the product was up to 94.4%.%采用H6P2W18O62/SiO2为催化剂,以对羟基苯甲醛、乙酰乙酸乙酯、尿素为原料合成5-乙氧羰基-4-(4-羟基苯基)-6-甲基-3,4-二氢嘧啶-2(1H)-酮.探讨H6P2W18O62/SiO2对本反应的催化活性,较系统地研究了反应物物质的量比、催化剂用量、反应时间、反应温度四因素对产物收率的影响.实验表明:H6P2W18O62/SiO2是合成5-乙氧羰基-4-(4-羟基苯基)-6-甲基-3,4-二氢嘧啶-2(1H)-酮的良好催化剂;在n (对羟基苯甲醛)∶n (乙酰乙酸乙酯)∶n (尿素)=1∶1.5∶1.5,催化剂的用量占反应物料总质量的1.5%,反应温度为80℃,反应时间为60 min的最佳条件下,其收率可达94.4%.

  16. Crystalline 1H-1,2,3-triazol-5-ylidenes

    Bertrand, Guy; Gulsado-Barrios, Gregorio; Bouffard, Jean; Donnadieu, Bruno

    2016-08-02

    The present invention provides novel and stable crystalline 1H-1,2,3 triazolium carbenes and metal complexes of 1H-1,2,3 triazolium carbenes. The present invention also provides methods of making 1H-1,2,3 triazolium carbenes and metal complexes of 1H-1,2,3 triazolium carbenes. The present invention also provides methods of using 1H-1,2,3 triazolium carbenes and metal complexes of 1H-1,2,3 triazolium carbenes in catalytic reactions.

  17. Copper-catalysed asymmetric allylic alkylation of alkylzirconocenes to racemic 3,6-dihydro-2H-pyrans

    Rideau, Emeline

    2015-01-01

    Summary Asymmetric allylic alkylation is a powerful reaction that allows the enantioselective formation of C–C bonds. Here we describe the asymmetric alkylation of alkylzirconium species to racemic 3,6-dihydro-2H-pyrans. Two systems were examined: 3-chloro-3,6-dihydro-2H-pyran using linear optimization (45–93% ee, up to 33% yield, 5 examples) and 3,6-dihydro-2H-pyran-3-yl diethyl phosphate with the assistance of a design of experiments statistical approach (83% ee, 12% yield). 1H NMR spectroscopy was used to gain insight into the reaction mechanisms. PMID:26734091

  18. The structure and properties of 5,6-dinitro-1H-benzotriazole

    Santa María, Dolores; Claramunt, Rosa M.; Torralba, M. Carmen; Torres, M. Rosario; Alkorta, Ibon; Elguero, José

    2016-06-01

    5,6-Dinitro-1H-benzotriazole crystallizes in the monoclinic system, space group P21/c. The asymmetric unit contains the planar 1H-tautomer together with a water molecule of crystallization. Each water molecule is hydrogen bonded to three adjacent 5,6-dinitrobenzotriazoles forming a tape along the b-axis of the crystal. These tapes stack along the c-axis through hydrogen bonds involving the water molecules and one of the nitro groups leading to a bidimensional structure. Solid-state 13C and 15N CPMAS NMR allow to confirm that the tautomer present is the 1H one. In DMSO-d6 solution the results are quite different and, based on GIAO/B3LYP/6-311++G(d,p) calculations, lead us to conclude that the major tautomer is the 5,6-dinitro-2H-benzotriazole, a surprising result that contradicts the rule that the major tautomer in solution coincides with the one present in the crystal. An anhydrous pseudopolymorph of 5,6-dinitro-1H-benzotriazole has been obtained as a non-crystalline form and from solid-state NMR and theoretical calculations, we conclude that it is an 1H-tautomer.

  19. Theoretical Studies on the Reaction Mechanisms of C3H2 (cyclopropenylidene) and O(3P) Radicals

    XlE Xiaohua; SHEN Wei; HE Rongxing; ZHANG Jinsheng; LI Ming

    2009-01-01

    The complex potential energy surface for the reaction of C3H2 (cyclopropenylidene) with O(3p) was explored computationally using a density functional and ab initio QCISD(T) methods. The geometries of all the stationary points (transition states, intermediates and products) were fully optimized at the B3LYP/6-311++G** computa-tional level, and the single point calculation including full population analysis was performed by employing QCISD(T). Our results show that the product P1 (C2H+HCO) is the major product, while the products P2 (C2H2+ CO) and P3 (HC3O+H) are minor products, as confirmed by experiment. Product P1 could be gained through the path: R→IM1→IM2→P1, and the C3H2+O(3P) reaction was expected to be rapid. So, the C3H2+O(3p) reaction may be an efficient strategy for producing C2H using cyclopropenylidene in atmosphere. The present results can lead us to understand deeply the mechanism of the title reaction.

  20. Preparation of methyl-/sup 3/H labelled dimethylnitrosamine

    Jablonkai, I.; Marton, A.F.; Dutka, F. (Magyar Tudomanyos Akademia, Budapest. Koezponti Kemiai Kutato Intezete)

    1983-10-24

    Tritium labelled dimethylamine was prepared from benzalmethylimine in reaction with methyl-/sup 3/H iodide followed by hydrolysis. The product was converted with sodium nitrite in glacial acetic acid into labelled dimethylnitrosamine. The radiochemical yield was 85%.

  1. ${}^3$H production via neutron-neutron-deuteron recombination

    Deltuva, A; Fonseca, A.C.

    2013-01-01

    We study the recombination of two neutrons and deuteron into neutron and ${}^3$H using realistic nucleon-nucleon potential models. Exact Alt, Grassberger, and Sandhas equations for the four-nucleon transition operators are solved in the momentum-space framework using the complex-energy method with special integration weights. We find that at astrophysical or laboratory neutron densities the production of ${}^3$H via the neutron-neutron-deuteron recombination is much slower as compared to the ...

  2. KBS-3H Complementary studies, 2008-2010

    NONE

    2012-10-15

    KBS-3H is a joint project between Svensk Kaernbraenslehantering AB (SKB) in Sweden and Posiva Oy in Finland. The main goal during the project phase Complementary studies of horizontal emplacement KBS-3H 2008-2010 was to develop KBS-3H to such a state that a decision to go ahead with full-scale testing and demonstration could be made. The KBS-3H design is a variant of the KBS-3 method and an alternative to the KBS-3V design. In KBS-3H multiple canisters containing spent nuclear fuel are emplaced in parallel, 100-300 m long, horizontal deposition drifts at a depth of about 400-500 m in the bedrock whereas the KBS-3V design calls for vertical emplacement of the canisters in individual deposition holes. Further development and evaluation of the main KBS-3H design alternatives developed in earlier work, DAWE (Drainage, Artificial Watering and air Evacuation) and STC (Semi Tight Compartments) (Autio el al. 2007) has now enabled a well-founded KBS-3H reference design selection, DAWE has been selected. Regarding long-term safety; bentonite-metal interactions have been in focus and studies have given a good basis for material selection for the Supercontainer, plugs and other supporting structures and titanium is selected. The selections and evaluations made during this project phase will be used in the safety evaluations planned for Forsmark and Olkiluoto in the upcoming project phase. KBS-3H specific production lines have been outlined and layout adaptations for both Forsmark and Olkiluoto have been developed. Full-scale tests of system components have also been carried out with good results; the full-scale compartment plug test shows the ability to install a plug that separates drift compartments hydraulically.

  3. KBS-3H complementary studies, 2008-2010

    KBS-3H is a joint project between Svensk Kaernbraenslehantering AB (SKB) in Sweden and Posiva Oy in Finland. The main goal during the project phase Complementary studies of horizontal emplacement KBS-3H 2008-2010 was to develop KBS-3H to such a state that a decision to go ahead with full-scale testing and demonstration could be made. The KBS-3H design is a variant of the KBS-3 method and an alternative to the KBS-3V design. In KBS-3H multiple canisters containing spent nuclear fuel are emplaced in parallel, 100-300 m long, horizontal deposition drifts at a depth of about 400-500 m in the bedrock whereas the KBS- 3V design calls for vertical emplacement of the canisters in individual deposition holes. Further development and evaluation of the main KBS-3H design alternatives developed in earlier work, DAWE (Drainage, Artificial Watering and air Evacuation) and STC (Semi Tight Compartments) (Autio el al. 2007) has now enabled a well-founded KBS-3H reference design selection, DAWE has been selected. Regarding long-term safety; bentonite-metal interactions have been in focus and studies have given a good basis for material selection for the Supercontainer, plugs and other supporting structures and titanium is selected. The selections and evaluations made during this project phase will be used in the safety evaluations planned for Forsmark and Olkiluoto in the upcoming project phase. KBS-3H specific production lines have been outlined and layout adaptations for both Forsmark and Olkiluoto have been developed. Full-scale tests of system components have also been carried out with good results; the full-scale compartment plug test shows the ability to install a plug that separates drift compartments hydraulically. (orig.)

  4. KBS-3H Complementary studies, 2008-2010

    KBS-3H is a joint project between Svensk Kaernbraenslehantering AB (SKB) in Sweden and Posiva Oy in Finland. The main goal during the project phase Complementary studies of horizontal emplacement KBS-3H 2008-2010 was to develop KBS-3H to such a state that a decision to go ahead with full-scale testing and demonstration could be made. The KBS-3H design is a variant of the KBS-3 method and an alternative to the KBS-3V design. In KBS-3H multiple canisters containing spent nuclear fuel are emplaced in parallel, 100-300 m long, horizontal deposition drifts at a depth of about 400-500 m in the bedrock whereas the KBS-3V design calls for vertical emplacement of the canisters in individual deposition holes. Further development and evaluation of the main KBS-3H design alternatives developed in earlier work, DAWE (Drainage, Artificial Watering and air Evacuation) and STC (Semi Tight Compartments) (Autio el al. 2007) has now enabled a well-founded KBS-3H reference design selection, DAWE has been selected. Regarding long-term safety; bentonite-metal interactions have been in focus and studies have given a good basis for material selection for the Supercontainer, plugs and other supporting structures and titanium is selected. The selections and evaluations made during this project phase will be used in the safety evaluations planned for Forsmark and Olkiluoto in the upcoming project phase. KBS-3H specific production lines have been outlined and layout adaptations for both Forsmark and Olkiluoto have been developed. Full-scale tests of system components have also been carried out with good results; the full-scale compartment plug test shows the ability to install a plug that separates drift compartments hydraulically

  5. Monitoring of 3H surface contamination by noncontact radioluminography

    A phosphor screen imaging technique has been developed (a new surface monitoring technique that uses radioluminography) to detect 3H contamination on floor surfaces. A 3H imaging plate is elevated a maximum of 0.1 cm above the surface being monitored. This technique prevents the imaging plate from being cross-contaminated. Unlike the traditional smear test, this technique can be used to monitor fixed contamination

  6. 5,6-Dihydro-4-methoxy-2H-pyran-2-one, a new mycotoxin from Penicillium italicum

    The structure of 5,6-dihydro-4-methoxy-2H-pyran-2-one, a mycotoxin produced by Penicillium italicum, has been determined by spectroscopic methods. The 1H and 13C n.m.r. spectra are consistent with the assigned structure

  7. 3,5-Bis(2,4-dinitrophenyl-4-nitro-1H-pyrazole acetone monosolvate

    Logesh Mathivathanan

    2012-02-01

    Full Text Available The title structure, C15H7N7O10·C3H6O, was prepared by pentanitration of 3,5-diphenyl-1H-pyrazole. The proton attached to a pyrazole N atom forms a hydrogen bond with the O atom of the acetone solvent molecule, owing to the NO2 enhanced acidity of the proton. The NO2 group on the phenyl C atom is twisted by 33.9 (2° from coplanarity with the ring in order to avoid a short intramolecular O...O contact with an O atom of an adjacent pyrazole-bonded NO2 group.

  8. R-matrix description of particle energy spectra produced by low-energy 3H + 3H reactions

    An R-matrix model for three-body final states is presented and applied to a recent measurement of the neutron energy spectrum from the 3H + 3H → 2n + α reaction. The calculation includes the n alpha and n n interactions in the final state, angular momentum conservation, antisymmetrization, and the interference between different channels. A good fit to the measured spectrum is obtained, where clear evidence for the 5He ground state is observed. The model is also used to predict the alpha-particle spectrum from 3H + 3H as well as particle spectra from 3He + 3He. The R-matrix approach presented here is very general, and can be adapted to a wide variety of problems with three-body final states

  9. Comparison of high affinity binding of 3H-proadifen and 3H-(-)-cocaine t rat liver membranes

    The characteristics of the binding of 3H-proadifen to rat liver membranes were studied and compared to those of 3H-cocaine. It was found that 3H-proadifen was bound reversibly with high affinity (KD=1.8±0.5 nM) and large capacity (Bmax=2010±340 pmol/g wet tissue) to liver membranes. The corresponding values for the 3H-cocaine binding were 3.5 nM and 1000 pmol/g wet tissue. The binding of 3H-proadifen was mainly localised to the microsomal fraction. The number of binding sites was not increased by treatment of rats with phenobarbitone. With 1 μM CdCl2 in the incubation buffer it was possible to differentiate between two 3H-cocaine binding sites with Kd values of 1.6 and 7.7 nM and Bmax values of 280 and 940 pmol/g wet liver tissue. S-(-)-Alaproclate inhibited the binding of 3H-proadifen and 3H-cocaine inhibited the binding of 3H-proadifen (IC50=10 nM) and proadifen that of 3H-cocaine (IC50=1 nM). There was a high correlation coefficient (rr=0.972; P50=100-500 nM): chloroquine, phenoxybenzamine, amitriptyline, ajmaline, remoxipride, imipramine and (-)-alaprenolol. CdCl2, ZnCl2 and CuCl2 inhibited the binding of both ligands with low Hill coefficients, indicating heterogeneous binding sites. The inhibition curve of Cd2+ on the cocaine binding was biphasic with a high affinity part around 50 nM and a low affinity part at 15μM. The similarity of the characteristics of the binding of these ligands with that of 3H-alaproclate is discussed. It is suggested that all three compounds bind to the same sites, although additional binding sites seem to exist for proadifen. (au) (9 refs.)

  10. Predictability of 1-h postload plasma glucose concentration: A 10-year retrospective cohort study

    Kuang, Lifen; Huang, Zhimin; Hong, Zhenzhen; Chen, Ailing; Li, Yanbing

    2015-01-01

    Aims/Introduction Elevated 1-h postload plasma glucose concentration (1hPG) during oral glucose tolerance test has been linked to an increased risk of type 2 diabetes and a poorer cardiometabolic risk profile. The present study analyzed the predictability and cut-off point of 1hPG in predicting type 2 diabetes in normal glucose regulation (NGR) subjects, and evaluated the long-term prognosis of NGR subjects with elevated 1hPG in glucose metabolism, kidney function, metabolic states and atherosclerosis. Materials and Methods A total of 116 Han Chinese classified as NGR in 2002 at the First Affiliated Hospital of Sun Yat-sen University, Guangzhou, Guangdong, China, were investigated. Follow-up was carried out in 2012 to evaluate the progression of glucose metabolism, kidney function, metabolic syndrome and carotid atherosclerosis. Results The areas under receiver operating characteristic curves were higher for 1hPG than FPG or 2hPG (0.858 vs 0.806 vs 0.746). The cut-off value of 1hPG with the maximal sum of sensitivity and specificity in predicting type 2 diabetes in NGR subjects was 8.85 mmol/L. The accumulative incidence of type 2 diabetes in subjects with 1hPG ≥8.85 mmol/L was higher than those <8.85 mmol/L (46.2% vs 3.3%, P = 0.000; relative risk 13.846, 95% confidence interval 4.223–45.400). On follow up, the prevalence of metabolic syndrome and abnormal carotid intima-media thickness in the subjects with 1hPG ≥8.85 mmol/L tended to be higher compared with those <8.85 mmol/L. Conclusions 1hPG is a good predictor of type 2 diabetes in NGR subjects, and the best cut-off point is 8.85 mmol/L. Some tendency indicates that NGR subjects with 1hPG ≥8.85 mmol/L are more prone to metabolic syndrome and carotid atherosclerosis. PMID:26543538

  11. Calculational and Experimental Investigations of the Pressure Effects on Radical - Radical Cross Combinations Reactions: C2H5 + C2H3

    Fahr, Askar; Halpern, Joshua B.; Tardy, Dwight C.

    2007-01-01

    Pressure-dependent product yields have been experimentally determined for the cross-radical reaction C2H5 + C2H3. These results have been extended by calculations. It is shown that the chemically activated combination adduct, 1-C4H8*, is either stabilized by bimolecular collisions or subject to a variety of unimolecular reactions including cyclizations and decompositions. Therefore the "apparent" combination/disproportionation ratio exhibits a complex pressure dependence. The experimental studies were performed at 298 K and at selected pressures between about 4 Torr (0.5 kPa) and 760 Torr (101 kPa). Ethyl and vinyl radicals were simultaneously produced by 193 nm excimer laser photolysis of C2H5COC2H3 or photolysis of C2H3Br and C2H5COC2H5. Gas chromatograph/mass spectrometry/flame ionization detection (GC/MS/FID) were used to identify and quantify the final reaction products. The major combination reactions at pressures between 500 (66.5 kPa) and 760 Torr are (1c) C2H5 + C2H3 yields 1-butene, (2c) C2H5 + C2H5 yields n-butane, and (3c) C2H3 + C2H3 yields 1,3-butadiene. The major products of the disproportionation reactions are ethane, ethylene, and acetylene. At moderate and lower pressures, secondary products, including propene, propane, isobutene, 2-butene (cis and trans), 1-pentene, 1,4-pentadiene, and 1,5-hexadiene are also observed. Two isomers of C4H6, cyclobutene and/or 1,2-butadiene, were also among the likely products. The pressure-dependent yield of the cross-combination product, 1-butene, was compared to the yield of n-butane, the combination product of reaction (2c), which was found to be independent of pressure over the range of this study. The [ 1-C4H8]/[C4H10] ratio was reduced from approx.1.2 at 760 Torr (101 kPa) to approx.0.5 at 100 Torr (13.3 kPa) and approx.0.1 at pressures lower than about 5 Torr (approx.0.7 kPa). Electronic structure and RRKM calculations were used to simulate both unimolecular and bimolecular processes. The relative importance

  12. Uptake of 3H-choline and synthesis of 3H-acetylcholine by human penile corpus cavernosum

    The neuroeffectors which relax penile smooth muscle and lead to erection are unknown; physiological studies of human corpus cavernosum, in vitro, have suggested a significant role of cholinergic neurotransmission. To further characterize the importance of cholinergic nerves, biopsies of human corpus cavernosum were obtained at the time of penile prosthesis implantation. Tissues were incubated in 3H-choline (10-5M, 80 Ci/mmol) in oxygenated physiological salt solution at 370C, pH 7.4 for 1 hour. Radiolabelled compounds were extracted with perchloric acid (0.4 M) and acetylcholine and choline were separated by HPLC; 14C-acetylcholine was used as internal standard. 3H-choline was accumulated by the tissues (20 +/- 1.9 fmol/mg), and 3H-acetylcholine was synthesized (4.0 +/- 1.1 fmol/mg). In control experiments, heating of the tissue blocked synthesis of 3H-acetylcholine. Inhibition of high affinity choline transport by hemicholinium-3 (10-5M) diminished tissue accumulation of 3H-choline and significantly reduced the synthesis of 3H-acetylcholine (0.5 +/ 0.2 fmol/mg, p < 0.05). These results provide direct evidence of neuronal accumulation of choline and enzymatic conversion to acetylcholine in human corpus cavernosum. Taken together with the physiological studies, it can be concluded that cholinergic neurotransmission in human corpus cavernosum plays a role in penile erection

  13. Selective kainate receptor (GluK1) ligands structurally based upon1H-Cyclopentapyrimidin-2,4(1H,3H)-dione: synthesis, molecular modeling, and pharmacological and biostructural characterization

    Venskutonyte, Raminta; Butini, Stefania; Coccone, Salvatore Sanna; Gemma, Sandra; Brindisi, Margherita; Kumar, Vinod; Guarino, Ergeria; Maramai, Samuele; Valenti, Salvatore; Amir, Ahmad; Valades, Elena Anton; Frydenvang, Karla Andrea; Kastrup, Jette Sandholm Jensen; Novellino, Ettore; Campiani, Giuseppe; Pickering, Darryl S

    2011-01-01

    The physiological function of kainate receptors (GluK1- GluK5) in the central nervous system is not fully understood yet. With the aim of developing potent and selective GluK1 ligands, we have synthesized a series of new thiophene-based GluK1 agonists (6a-c) and antagonists (7a-d). Pharmacological...

  14. Environmental 14C and 3H activities: global trends and local contamination

    The anthropogenic disturbance of natural distributions of radiocarbon ( 14C) and tritium (3H) due to the release of bomb-produced isotopes occurred after the World War II and at the same time the monitoring of these isotopes started at several stations in the world. Radioactive isotopes 14C and 3H, together with the stable isotopes 2H and 18O, are very important tracers in environmental, climatological and hydrological studies. Monitoring of environmental levels of 14C and 3H in Croatia started more then 20 years ago, while that of the stable isotopes somewhat later. The monitoring was performed at the three types of stations: a) 'clean-air' sites, which are supposed to reflect only the global disturbance of the atmospheric isotope concentrations, b) in a densely populated industrial center, where the effect of intense fossil-fuel combustion is expected, and local contamination from institutions using radioactive-labeled material is also possible, and c) at locations around the Nuclear Power Plant Krsko. The mean yearly 3H activities in precipitation continuously decrease since the beginning of monitoring approaching slowly the natural equilibrium. The monthly 3H activities show seasonal variations, with maximum in early summer and minimum in early winter. Both seasonal variations and the decrease of the mean yearly values are typical for continental stations of the Northern Hemisphere. At the sampling site located at the Institute, several periods of higher 3H activities were observed, due to the local contamination with the tritium-labeled material. The 14C concentration in the atmosphere shows also the continuous decrease of the mean yearly values and superposed seasonal fluctuations, with higher activity during summer. Seasonal peak-to-peak variations are higher in the area of the city of Zagreb than at the clean-air site on the mountain (about 1000 m a.s.l.). This difference is caused by the introduction of CO2 (containing no 14C isotope) produced by fossil

  15. Crystal structure of 1,5-diethyl-1H-1,5-benzodiazepine-2,4(3H,5H-dithione

    Abderrahman Lamkaddem

    2015-02-01

    Full Text Available In the title compound, C13H16N2S2, the seven-membered ring adopts a boat conformation, with the two phenylene C atoms representing the stern and the methylene C atom as the prow. The thione S atoms and N-bound ethyl groups lie on the opposite side of the molecule to the phenylene ring so that the molecule approximates mirror symmetry. In the crystal, supramolecular layers in the bc plane are sustained by a pair of C—H...S interactions to the same S atom acceptor.

  16. Crystal structure of 5-[bis(methylsulfonylmethyl]-1,3-dimethyl-5-(methylsulfonylpyrimidine-2,4,6(1H,3H,5H-trione

    Eyad Mallah

    2015-01-01

    Full Text Available In the title compound, C10H16N2O9S3, the pyrimidine ring of the 1,3-dimethyl barbituric acid moiety has an envelope conformation with the C atom carrying the methylsulfonyl and bis(methylsulfonylmethyl substituents as the flap. The dihedral angle between mean plane of the pyrimidine ring and the S/C/S plane is 72.4 (3°. In the crystal, molecules are linked via C—H...O hydrogen bonds, forming a three-dimensional structure.

  17. Electrochemical behaviour of some pyrimidine derivatives: polarographic reduction of 1, 3-dimethyl-2, 4, 6(1h, 3h, 5h) pyrimidinetrione and its substituted 5-phenylazo

    Helmy, Ahlam M. A. [احلام عباس حلمي; MIGAHED, M. A.; Morsi, M. A.

    1994-01-01

    The polarographic behaviour and spectrophotometric pKa of 1,3-dimethyl barbituric acid and 5-phenylazo substituted products were investigated in buffer solution of pH ~ 2-11. The results revealed an azo form of the substituted products, a mechanism for the electroreduction pathway was suggested. Half wave potentials showed fair correlation with o constants while pKa showed practically no dependence on substitutes.

  18. 1,3-Bis(prop-2-yn-1-yl-1H-anthra[1,2-d]imidazole-2,6,11(3H-trione

    Zahra Afrakssou

    2013-06-01

    Full Text Available In the title compound, C21H12N2O3, the fused-ring system is roughly planar, the largest deviation from the mean plane being 0.084 (2 Å. The two prop-2-yn-1-yl groups are almost perpendicular to the fused ring plane, making C—C—N—C torsion angles of −103.4 (2 and −105.3 (2°, and point in opposite directions with respect to the plane. In the crystal, molecules are linked by weak C—H...O hydrogen bonds, forming a three-dimensional network.

  19. Dibromidobis[1-(2-bromobenzyl-3-(pyrimidin-2-yl-1H-imidazol-2(3H-one]copper(II

    Chun-Xin Lu

    2012-06-01

    Full Text Available In the title complex, [CuBr2(C14H11BrN4O2], the CuII ion is located on an inversion centre and is coordinated by two ketonic O atoms, two N atoms and two Br atoms, forming a distorted octahedral coordination environment. The two carbonyl groups are trans positioned with C=O bond lengths of 1.256 (5 Å, in agreement with a classical carbonyl bond. The Cu—O bond length is 2.011 (3 Å. The two bromobenzyl rings are approximately parallel to one another, forming a dihedral angle of 70.1 (4° with the coordination plane.

  20. 6-Bromo-1,3-di-2-propynyl-1H-imidazo[4,5-b]pyridin-2(3H-one

    S. Dahmani

    2010-04-01

    Full Text Available The room-temperature reaction of propargyl bromide and 6-bromo-1,3-dihydroimidazo[4,5-b]pyridin-2-one in dimethylformamide yields the title compound, C12H8BrN3O, which features nitrogen-bound propynyl substituents. The imidazopyridine fused ring is almost planar (r.m.s. deviation = 0.011 Å; the propynyl chains point in opposite directions relative to the fused ring. One acetylenic H atom is hydrogen bonded to the carbonyl O atom of an inversion-related molecule, forming a dimer; adjacent dimers are linked by a second acetylene–pyridine C—H...N interaction, forming a layer motif.

  1. 1,3-Diallyl-1H-anthra[1,2-d]imidazole-2,6,11(3H-trione

    Zahra Afrakssou

    2010-07-01

    Full Text Available In the title compound, C21H16N2O3, the fused-ring system (r.m.s. deviation = 0.067 Å is slightly buckled at the carbonyl C atom of the anthracenyl ring system [deviation = 0.177 (1 Å] that is closer to an allyl substituent. The two allyl units lie on the same side of the fused-ring plane but are oriented in opposite directions, with N—C—C—C torsion angles of 126.9 (2 and 116.7 (2°. In the crystal, the molecules are linked into chains propagating along the b axis by C—H...O hydrogen bonds.

  2. 3H-spiroperidol binding sites in blood platelets

    3H-spiroperidol, an antagonist of dopamine receptors in brain (striatum), was found to bind to human and rat platelet membrane preparations. The binding was rapid, reversible, saturable and specific. Unlabelled haloperidol displaced the specifically bound 3H-spiroperidol. Binding equilibrium was attained in 15 min at pH 7.4 and 37 degrees C. Scatchard analysis of 3H-spiroperidol binding revealed a single population of binding site with Kd of 7.6 nM in rat platelet membrane and Kd of 15 nM in human platelet membrane. Unlabelled 5-hydroxytryptamine produced no significant effect on 3H-spiroperidol binding to rat or human blood platelet membranes in the presence or absence of haloperidol. Some dopaminergic agents, known to inhibit spiroperidol binding in corpus striatum, also inhibited the same in rat and human blood platelet membranes under in vitro conditions. This study suggests the presence of specific 3H-spiroperidol binding sites in blood platelets

  3. KBS-3H - Development of the horizontal disposal concept

    SKB and Posiva are performing an R and D programme over the period of 2002-2007 with the overall aim to find out whether the KBS-3H concept can be regarded as an alternative to the KBS-3V concept for disposal of spent nuclear fuel. A feasibility study of the KBS-3H concept was carried out in 2002, followed by the setting up of basic design in 2003, and since 2004 the demonstration phase is ongoing, ending with the evaluation of the potencial of the concept in 2007. In order to find out whether the concept can be regarded as a viable alternative to the KBS-3V concept demonstration and design work involve development of excavation technology of the drift, detailed studies on the function of the buffer bentonite, deposition equipment and methods for construction of low-pH shotcrete plugs. The investigations related to long-term safety are based on difference analyses between KBS-3V and KBS-3H and focus on KBS-3H specific processes. By the end of 2007 the KBS-3H concept will be reported including a preliminary safety case of the concept with Olkiluoto in Finland as a reference site. (author)

  4. Theoretical Studies of PCl3/H2 Gas Chromatography Mechanism

    WANG Yan-Li; MA Lin; SUN Ren-An

    2007-01-01

    Density functional theory B3LYP method was firstly applied to fully optimize the geometrical configuration of each stable point on PCl3/H2 gas chromatography reaction potential energy surface on the 6-311G** basis set, and single point energy was computed at the QCISD(T)/ 6-311G** level, then the transition state was validated by analyzing the unique imaginary vibration modes of each transition state and calculating intrinsic reaction coordinate (IRC), and the major reaction and competing reaction paths of PCl3/H2 gas chromatography reaction were presented through comparing active energy barrier, and phosphor was finally gained from the reaction of PH and PCl.

  5. 3H and 3He electromagnetic form factors

    We report the results of three experiments on elastic electron scattering from 3H and 3He. A detailed description of the experiments and the data obtained is given. We have performed a combined analysis of the world data on 3H and 3He. This analysis gives a complete experimental information on the trinucleon electromagnetic form factors up to q2=30 fm-2, and also provides a separation into the isoscalar and isovector form factors. The results are compared to selected calculations that include nucleonic and mesonic degrees of freedom. ((orig.))

  6. Synthesis of [8-3H]pentostatin

    Starting from 3-(2-deoxy-β-D-erythro-pentofuranosyl)-6, 7-dihydroimidazo[4,5-d][1,3]diazepin-8(3H)-one (4), the synthesis of both the R- and S-isomers of [8-3H]pentostatin has been achieved. The separation of the desired R-isomer in ca. 24% overall chemical yield from the R,S-mixture was effected by preparative reverse-phase chromatography utilizing a C18 stationary support. Crystalline product of high specific activity (227 mCi/mmole) was obtained. (author)

  7. 5-Amino-1H-1,2,4-triazol-4-ium hydrogen oxalate

    Mohamed Rzaigui

    2013-08-01

    Full Text Available In the title salt, C2H5N4+·C2HO4−, the hydrogen oxalate anions form corrugated chains parallel to the c axis, linked by intermolecular O—H...O hydrogen bonds. The 5-amino-1H-1,2,4-triazol-4-ium cations are connected into centrosymmetric clusters via weak C—H...N hydrogen bonds forming nine-membered rings with an R33(9 motif. These clusters are interconnected via anions through N—H...O hydrogen bonds, building a three-dimensional network.

  8. 4-Amino-1H-1,2,4-triazol-1-ium nitrate

    Ivan Němec

    2011-01-01

    Full Text Available The non-centrosymmetric crystal structure of the novel semi-organic title compound, C2H5N4+·NO3−, is based on alternating layers of 4-amino-1H-1,2,4-triazolinium cations (formed by parallel chains of cations mediated by weak C—H...N hydrogen bonds and nitrate anions interconnected via linear and bifurcated N—H...O hydrogen bonds and weak C—H...O hydrogen bonds. N—H...N hydrogen bonds link the anions and cations.

  9. Synthesis and characterization of d10 metal complexes with mixed 1,3-di(1H-imidazol-4-yl)benzene and multicarboxylate ligands

    Seven new coordination polymers [Zn(H2L)(mbdc)] (1), [Zn(H3L)(btc)] (2), [Zn(H2L)(Hbtc)] (3), [Zn(H2L)(Hbtc)]·H2O (4), [Zn2(H2L)(btc)(μ2-OH)] (5), [Cd(H2L)(mbdc)] (6) and [Cd3(H2L)2(btc)2(H2O)]·5H2O (7) were synthesized by reactions of the corresponding metal salt with rigid ligand 1,3-di(1H-imidazol-4-yl)benzene (H2L) and different carboxylic acids of 1,3-benzenedicarboxylic acid (H2mbdc) and benzene-1,3,5-tricarboxylic acid (H3btc), respectively. The results of X-ray crystallographic analysis indicate that complex 1 is 1D chain while 2 is a (3,3)-connected 2D network with Point (Schläfli) symbol of (4,82). Complexes 3 and 6 are 2D networks, 4 is a 3-fold interpenetrating 3D framework with Point (Schläfli) symbol of (65,8) and 5 is a (3,8)-connected 2D network with Point (Schläfli) symbol of (3,42)2(34,46,56,68,73,8), while 7 is a (3,10)-connected 3D net with Schläfli symbol of (3,4,5)2(34,48,518,612,72,8). The thermal stability and photoluminescence of the complexes were investigated. Furthermore, DFT calculations were performed for 2–4 to discuss the temperature controlled self-assembly of the complexes. - Graphical abstract: Seven new coordination polymers with multicarboxylate and rigid ditopic 4-imidazole containing ligands have been obtained and found to show different structures and topologies. - Highlights: • Metal complexes with diverse structures of 1D chain, 2D network and 3D framework. • Mixed ligands of 1,3-di(1H-imidazol-4-yl)benzene and multicarboxylate. • Photoluminescence property

  10. Dissolution of plutonium metal in HNO3-N2H4-KF

    Plutonium metal dissolves in HNO3-N2H4.HNO3-KF solution to yield a Pu3+ solution without an accompanying precipitation of plutonium oxide solids. The reaction evolves less than 0.2 mole of gas per mole of plutonium dissolved; the gas contains only 3% H2. About 10-3 moles of HN3 are produced per mole of plutonium dissolved. Optimum conditions for dissolving both alpha-phase and delta-phase plutonium metal were developed. Possible applications are to the recovery of plutonium metal or the processing of irradiated plutonium metal and alloys

  11. Thermodynamic study of NaCl-CdCl2-H2O system at 25 deg

    The solubility is studied and water activity is measured in the whole region concentrations of ternary solutions of the NaCl-CdCl2-H2O system at 25 deg by isothermal and isopiestic methods respectively. The solubility isotherm has two branches proper to crystallization of the 2xNaClxCdCl2x3H2O and 3xNaClx4CdCl2x14H2O complexes. Changes of isobar potential at formation of the above compounds from the system components are calculated, based on the data on phase equilibriums

  12. Conclusions and recommendations on the usefulness of studies of the isotopes 18O, 2H and 3H in water in the unsaturated zone

    For estimation of local recharge environmental tritium has been used extensively in temperate climates. In arid regions tritium may be helpful for obtaining semi-quantitative estimates of local recharge. Labelling of soil water with artificial tritium has also been used extensively under temperate and semi-arid conditions for successfully estimating local recharge. For low rates of local recharge (approx. less than 10 mm a-1) measurements of the displacement of oxygen 18 and deuterium delta values of soil water from the local meteoric line may give semi-quantitative information on recharge rates. Oxygen 18 and deuterium profiles appear to be promising tools for quantitative estimation of groundwater discharge when this occurs through the unsaturated zone. The paper includes some problems in measuring and interpreting stable isotope profiles in the unsaturated zone and recommendations for future work

  13. Estrogen biosynthesis: Metabolism of [16, 16, 19-2H3] [19-3H]19-Oxoandrost-4-ene-3, 17-Dione (1) by placental microsomal aromatase

    Publication of our results showing that 2β-hydroxy-19-oxoandrost-4-ene-3, 17-dione is not an obligatory estrogen precursor, rekindled interest in the late stages of estrogen biosynthesis from (1) and particularly in the utilization of the required third mole of oxygen and of NADPH. To understand the scope of transformations of the 19-oxo (1), and eventually isolate and identify the [oxygenated-(1)] estrogen precursor, we investigated the metabolism of (1) by placental microsomal aromatase. The following new types of metabolites of (1) were discovered: a: [(1)+0]; b: 4,6-dien-3-one analogs of (1) and of 19-norandrogens; c: 19-norandrogens and d: [(19-norandrost-4-ene-3, 17-dione)+0]. Biosynthesis of estrogens will be discussed in the context of the new results

  14. Ab initio studies of O2-(H2O)n and O3-(H2O)n anionic molecular clusters, n≤12

    Bork, Nicolai Christian; Kurtén, T.; Enghoff, Martin Andreas Bødker;

    2011-01-01

    An ab initio study of gaseous clusters of O2− and O2− with water is presented. Based on thorough scans of configurational space, we determine the thermodynamics of cluster growth. The results are in good agreement with benchmark computational methods and existing experimental data. We find...

  15. Ab initio studies of O-2(-) (H2O)(n) and O-3(-) (H2O)(n) anionic molecular clusters, n

    Bork, Nicolai Christian; Kurten, T.; Enghoff, Martin Andreas Bødker;

    2011-01-01

    An ab initio study of gaseous clusters of O-2(-) and O-3(-) with water is presented. Based on thorough scans of configurational space, we determine the thermodynamics of cluster growth. The results are in good agreement with benchmark computational methods and existing experimental data. We find...

  16. Oxidative coupling between C(sp(2))-H and C(sp(3))-H bonds of indoles and cyclic ethers/cycloalkanes.

    Yang, Qingjing; Choy, Pui Ying; Wu, Yinuo; Fan, Baomin; Kwong, Fuk Yee

    2016-02-24

    Cross-dehydrogenative-coupling (CDC) between C-H/C-H bonds of indoles and cyclic ethers/cycloalkanes is made viable through a simple transition-metal-free pathway. With the aid of only di-tert-butyl peroxide, a number of inactive cyclic ethers and cycloalkanes can be directly coupled with indole derivatives in satisfactory yields. PMID:26842403

  17. Evaporation and concentration gradients created by episodic river recharge in a semi-arid zone aquifer: Insights from Cl-, δ18O, δ2H, and 3H

    Meredith, K. T.; Hollins, S. E.; Hughes, C. E.; Cendón, D. I.; Chisari, R.; Griffiths, A.; Crawford, J.

    2015-10-01

    This study has significantly advanced our understanding of the origin of groundwater recharge in a semi-arid zone region of the Darling River catchment, Australia. The generally accepted hypothesis in arid zone environments in Australia that river water forms the primary groundwater recharge source has proven difficult to monitor. This is due to the time lags between large floods, the remoteness and expense of studying these hydrologically complex systems in detail. In addition, the highly episodic nature of dryland rivers complicates the interpretation of the groundwater signal. A range of hydrochemical tracers (chloride, oxygen-18, deuterium and tritium) measured in rain, river water, soil water and groundwater were used in this multi-year study to trace the pathways of groundwater recharge under wet and dry climatic conditions. The evaporation and Cl concentrations observed in the unsaturated zone confirmed that small volumetric inputs from periodic rainfall were not the major recharge mechanism. Sampling which included an overbank flooding event in March 2012 provided firm evidence for groundwater originating from high flow episodic river recharge. The use of long-term environmental data to understand how economically important water resources respond to climate change with increasing temperatures is considered essential for future sustainability.

  18. Evaluation of a 1-h 75-g oral glucose tolerance test in the diagnosis of gestational diabetes

    M.A.A. Campos

    2008-08-01

    Full Text Available In order to evaluate the performance of a 1-h 75-g oral glucose tolerance test (OGTT for the diagnosis of gestational diabetes mellitus (GDM, a cohort of 4998 women, 20 years or older, without previous diabetes being treated in prenatal care clinics in Brazil answered a questionnaire and performed a 75-g OGTT including fasting, 1-h and 2-h glucose measurements between their 24th and 28th gestational weeks. Pregnancy outcomes were transcribed from medical registries. GDM was defined according to WHO criteria (fasting: ≥126 mg/dL; 2-h value: ≥140 mg/dL and macrosomia as a birth weight equal to or higher than 4000 g. Areas under the receiver operator characteristic curve (AUC were compared and diagnostic properties of various cut-off points were evaluated. The AUCs for the prediction of macrosomia were 0.606 (0.572-0.637 for the 1-h and 0.589 (0.557-0.622 for the 2-h plasma glucose test. Similar predictability was demonstrable regarding combined adverse outcomes: 0.582 (0.559-0.604 for the 1-h test and 0.572 (0.549-0.595 for the 2-h test. When the 1-h glucose test was evaluated against a diagnosis of GDM defined by the 2-h glucose test, the AUC was 0.903 (0.886-0.919. The cut-off point that maximized sensitivity (83% and specificity (83% was 141 mg/dL, identifying 21% of the women as positive. A cut-off point of 160 mg/dL, with lower sensitivity (62%, had higher specificity (94%, labeling 8.6% as positive. Detection of GDM can be done with a 1-h 75-g OGTT: the value of 160 mg/dL has the same diagnostic performance as the conventional 2-h value (140 mg/dL. The simplification of the test may improve coverage and timing of the diagnosis of GDM.

  19. Organocatalytic asymmetric Henry reaction of 1H-pyrrole-2,3-diones with bifunctional amine-thiourea catalysts bearing multiple hydrogen-bond donors.

    Zhang, Ming-Liang; Yue, Deng-Feng; Wang, Zhen-Hua; Luo, Yuan; Xu, Xiao-Ying; Zhang, Xiao-Mei; Yuan, Wei-Cheng

    2016-01-01

    For the first time, a catalytic asymmetric Henry reaction of 1H-pyrrole-2,3-diones was achieved with a chiral bifunctional amine-thiourea as a catalyst possessing multiple hydrogen-bond donors. With this developed method, a range of 3-hydroxy-3-nitromethyl-1H-pyrrol-2(3H)-ones bearing quaternary stereocenters were obtained in acceptable yield (up to 75%) and enantioselectivity (up to 73% ee). PMID:26977188

  20. 298 K rate coefficients for the reaction of OH with i - C3H7I, n - C3H7I and C3H8

    Carl, S. A.; J. N. Crowley

    2001-01-01

    The kinetics of the title reactions were investigated using the laser photolysis - resonance fluorescence method, employing the sequential two-photon dissociation of NO2 in the presence of H2  as the OH source. The 298 K rate constant for OH + C3H8 was found to be (1.15 ± 0.1) × 10-12 cm3 s-1, in excellent agreement with the literature recommendation, and with a separate determination using HNO3  photolysis at 248 nm as the OH source. The 298 K rate constant...

  1. Analysis list: NR1H3 [Chip-atlas[Archive

    Full Text Available NR1H3 Adipocyte,Blood + hg19 http://dbarchive.biosciencedbc.jp/kyushu-u/hg19/target.../NR1H3.1.tsv http://dbarchive.biosciencedbc.jp/kyushu-u/hg19/target/NR1H3.5.tsv http://dbarchive.bioscienced...bc.jp/kyushu-u/hg19/target/NR1H3.10.tsv http://dbarchive.biosciencedbc.jp/kyushu-u/hg19/colo/NR1H3.Adipocyte....tsv,http://dbarchive.biosciencedbc.jp/kyushu-u/hg19/colo/NR1H3.Blood.tsv http://dbarchive.bioscience...dbc.jp/kyushu-u/hg19/colo/Adipocyte.gml,http://dbarchive.biosciencedbc.jp/kyushu-u/hg19/colo/Blood.gml ...

  2. (/sup 3/H)glucosamine and (/sup 3/H)proline radioautography of embryonic mouse dental basement membrane

    Osman, M.; Ruch, J.V.

    1981-01-01

    (/sup 3/H)proline and (/sup 3/H)glucosamine radioautography was performed to analyze the labeling pattern of mouse embryonic dental basement membrane before and during odontoblast terminal differentiation. Sixteen- and eighteen-day-old first lower molars and trypsin-isolated enamel organs, as well as EDTA-isolated dental papillae, were used. Continuous labeling for 12 to 24 hr was required with (/sup 3/H)proline to obtain a clear labeling of epithelial-mesenchymal junction in intact tooth germs or accumulation of surface label in trypsin-isolated enamel organs. With (/sup 3/H)glucosamine, after 6-hr labeling, the epithelial-mesenchymal junction was heavily labeled and the trypsin-isolated enamel organs accumulated substantial amounts of surface label, corresponding to the redeposited basement membrane. At Day 16 stage, these labels always had a uniform distribution and decreased during chase without any redistribution. At Day 18 stage, when the terminal differentiation of odontoblasts occurred the label accumulated in a unique pattern: much more label was at the epithelial surface corresponding to the top of the cusps than in the apical parts. During chase and only in intact tooth germs epithelial surfaces which had labeled poorly during pulse became labeled, but those labeling heavily during pulse lost label. This pattern existed only in the presence of mesenchyme. EDTA treatment of (/sup 3/H)glucosamine-labeled teeth enabled us to obtain isolated dental papillae with surface label. Distribution of this label was exactly the same as that for the epithelial-mesenchymal junction of intact teeth. During chase, these dental papillae completely lost the surface label. The mesenchyme seen to control the synthesis and/or the degradation of epithelially derived (/sup 3/H)glucosamine-labeled material.

  3. Radiotoxicity of intracellular 67Ga, 125I and 3H

    L1210 leukaemia cells were labelled with various doses of 67Ga-citrate, 3H-thymidine, or 125I-iododeoxyuridine to evaluate the cytocidal effects of the intracellular decay of the three radionuclides. Based on radioisotope incorporation data, cellular dimensions, and intracellular radioisotope distributions (3H and 125I intranuclear, 67Ga cytoplasmic) the rates of deposition of cellular, nuclear, and cytoplasmic energy were calculated. In terms of energy absorption/cell, 67Ga (LD50: 2250 keV/hr; 69 rad/hr) was much less toxic than either 3H (LD50: 325 keV/hr; 10 rad/hr) or 125I (LD50: 50 keV/hr; 1.5 rad/hr). In terms of energy absorption/nucleus, 67Ga and 3H produced almost identical effects (LD50: 230 versus 255 keV/hr; 22.2 versus 24.6 rad/hr), but 125I remained much more toxic (LD50: 40 keV/hr; 3.9 rad/hr). (author)

  4. Synthesis of (2R,S)-[2-2H] and [2,3-2H] tryptophan

    α-Deuterated tryptophan was prepared either by exchange of the α-hydrogen of tryptophan or by hydrolysis and decarboxylation of ethyl 2-formamido-2-carbethoxy-3-indole propionate, followed by treatment with CH3COO2H. α,β-dideuterated tryptophan was in turn synthetized from ethyl-α-acetamido-indole-3-acrylate, by catalytic deuteration (2H2/Pd-C) and alkaline hydrolysis (NaO2H/2H2O). (author)

  5. Post-mortem 3H-thymidine incorporation in human epidermis and oral mucosa

    Using the 3H-thymidine labelling method, the authors studied post-mortem incorporation activity in the epidermis and oral mucosa of corpses which were stored with their clothes on under conditions of normal room temperature (+200) and of cooling (+40C). Samples were taken in the form of skin punches at 2 h or 4 h intervals, respec.. Using histo-autoradiograms, the incorporation of 3H-thymidine in dependence from the time interval between the points of time of death and sampling were determined in situe and given as the ratio of labelled cells of the germinative layer per 100 μm length of basement membrane. A linear drop of post-mortem thymidine incorporation rates in epidermis and oral mucosa was found in human corpse skin correlating with increasing temporal distance from the point of time of death. Incorporation rates in the oral mucosa were markedly higher (by a factor of 3 to 5) than those of the epidermis which agrees well with in vivo conditions. No labelling of cell nuclei, i.e. no synthetic activity of the germinative layer, could be detected in the epidermis 35-40 h after individual death at the latest (in the oral mucosa after 45-50 h). However, clear incorporation activities could be observed in the germinative layer of epidermis and oral mucosa after more than 4 d in the case of storage at +40C. (orig./MG)

  6. Laeve-[1-3H]Methadone disposition in tolerant dogs.

    Misra, A L; Bloch, R; Vadlamani, N L; Mulé, S J

    1975-04-01

    1. Following a subcutaneous dose (4mg/kg) of [3H]methadone, peak levels of drug occurred in plasma, tissues and selected areas of the central nervous system (CNS) 2h after injection in both non-tolerant and tolerant dogs. Highest concentrations of methadone were attained in bile and lung compared to other tissues. 2. Levels of methadone in plasma, tissue and CNS of tolerant and non-tolerant animals were not markedly different up to 8h after injection, but a much faster rate of egression of free drug (lower t1/2) was observed subsequently in tolerant dogs. 3. Peak levels of methadone in various areas of the CNS ranged between 2-7 (spinal cord) to 3-6 (thalamus) mug/g in non-tolerant and 3-0 -rebellum) to 4-1 (thalamus) mug/g in tolerant dogs 2h after injection. No marked accumulation of methadone occurred in selected areas of the CNS in spite of the persistence of drug in these areas. 4. The plasma protein electrophoretic profiles did not differ between control, non-tolerant and tolerant dogs. 5. Similar qualitative patterns of metabolites were observed in non-tolerant and tolerant dogs and the development of tolerance did not appear to modify the metabolic pathways of methadone. PMID:1154803

  7. 3-(3,4-Dihydroxyphenyl-8-hydroxy-2H-chromen-2-one

    Ivan Svinyarov

    2015-10-01

    Full Text Available We report a novel protocol for the synthesis of 3-(3,4-dihydroxyphenyl-8-hydroxy-2H-chromen-2-one via demethylation/delactonization/elimination/lactonization/ decarboxylation domino reaction sequence of diastereomeric mixture of cis- and trans-3-(2,3-dimethoxyphenyl-6,7-dimethoxy-1-oxoisochroman-4-carboxylic acids in boiling HBr/AcOH. The structure of the target compound was established for the first time by means of spectral methods such as 1H-, 13C-, DEPT-135-NMR, IR and HRMS.

  8. Protein 2D NMR analysis utilizing selective 2H and 13C enrichment

    E. coli thioredoxin has been prepared with specific residue types substituted with fully enriched 2H or 13C labeled amino acids. In 1H COSY and NOESY experiments cross peaks result from pairs of protons interacting via through-bond or through-space coupling respectively. A cross peak is eliminated if either nucleus is substituted with deuterium. Direct residue type assignments of cross peaks have been obtained by comparing data from protein samples with one residue type deuterated and data from a non-enriched sample. Selective deuteration is particularly useful for the interresidue connectivity assignments obtained by NOESY experiments which normally depend on residue type assignment information obtained from independent COSY data. Difficulties in 1H COSY type intraresidue connectivity assignments are the main reason that successful analyses generally have been limited to proteins less than 10 kilodaltons. The authors have collected 13C homonuclear COSY data which compared to the 1H experiment benefit from larger spin couplings as well as from the spectral simplification obtained by enrichment. Resolved cross peaks for the 13C-13C J1 couplings are readily observed with 30 mg of labeled protein. 1H-13C heteronuclear COSY experiments then provide an independent method of intraresidue proton spin connectivity assignments

  9. Reduced number of (3H)nicotine and (3H)acelylcholine binding sites in the frontal cortex of Alzheimer brains

    Nicotinic cholinergic receptors were measured in human frontal cortex using (3H)nicotine and (3H)acetylcholine (in the presence of atropine) as receptor ligands. A parallel marked reduction in number of (3H)nicotine (52%, P3H)acetylcholine (-55%, P3H)quinuclidinyl benzilate and found to be significantly increased (+23%, P<0.01) in AD/SDAT compared to controls. (author)

  10. 4-Bromo-3-methoxy-1-phenyl-1H-pyrazole

    Algirdas Šačkus

    2009-11-01

    Full Text Available The title compound was prepared by treatment of 4-bromo-1-phenyl-1H-pyrazol-3-ol with sodium hydride/methyl iodide in good yield. Detailed spectroscopic data (1H NMR, 13C NMR, 15N NMR, IR, MS are presented.

  11. Quantitation of methadone enantiomers in humans using stable isotope-labeled (2H3)-, (2H5)-, and (2H8)Methadone

    Nakamura, K.; Hachey, D.L.; Kreek, M.J.; Irving, C.S.; Klein, P.D.

    1982-01-01

    A new technique for simultaneous stereoselective kinetic studies of methadone enantiomers was developed using three deuterium-labeled forms of methadone and GLC-chemical-ionization mass spectrometry. A racemic mixture (1:1) of (R)-(-)-(2H5)methadone (l-form) and (S)-(R)-(2H3)methadone (d-form) was administered orally in place of a single daily dose of unlabeled (+/-)-(2H0)methadone in long-term maintenance patients. Racemic (+/-)-(2H8)methadone was used as an internal standard for the simultaneous quantitation of (2H0)-, (2H3)-, and (2H5)methadone in plasma and urine. A newly developed extraction procedure, using a short, disposable C18 reversed-phase cartridge and improved chemical-ionization procedures employing ammonia gas, resulted in significant reduction of the background impurities contributing to the ions used for isotopic abundance measurements. These improvements enabled the measurement of labeled plasma methadone levels for 120 hr following a single dose. This methodology was applied to the study of methadone kinetics in two patients; in both patients, the analgesically active l-enantiomer of the drug had a longer plasma elimination half-life and a smaller area under the plasma disappearance curve than did the inactive d-form.

  12. Quantitation of methadone enantiomers in humans using stable isotope-labeled [2H3]-, [2H5]-, and [2H8]Methadone

    A new technique for simultaneous stereoselective kinetic studies of methadone enantiomers was developed using three deuterium-labeled forms of methadone and GLC-chemical-ionization mass spectrometry. A racemic mixture (1:1) of (R)-(-)-[2H5]methadone (l-form) and (S)-(R)-[2H3]methadone (d-form) was administered orally in place of a single daily dose of unlabeled (+/-)-[2H0]methadone in long-term maintenance patients. Racemic (+/-)-[2H8]methadone was used as an internal standard for the simultaneous quantitation of [2H0]-, [2H3]-, and [2H5]methadone in plasma and urine. A newly developed extraction procedure, using a short, disposable C18 reversed-phase cartridge and improved chemical-ionization procedures employing ammonia gas, resulted in significant reduction of the background impurities contributing to the ions used for isotopic abundance measurements. These improvements enabled the measurement of labeled plasma methadone levels for 120 hr following a single dose. This methodology was applied to the study of methadone kinetics in two patients; in both patients, the analgesically active l-enantiomer of the drug had a longer plasma elimination half-life and a smaller area under the plasma disappearance curve than did the inactive d-form

  13. Reaction rate of the proton radiative capture on 3H

    Dubovichenko, S B; Afanasyeva, N V

    2016-01-01

    Calculations of the reaction rate of the proton radiative capture on 3H at temperatures from 0.01 T9 up to 5 T9, which are based on the theoretical results for the astrophysical S factor and take into account the latest experimental data, were carried out. Theoretical results for the S factor at energies from 1 keV up to 5 MeV were obtained in the framework of the modified potential cluster model with the classification of orbital states according to Young tableaux. On the basis of used nuclear model of the interaction of p and 3H particles there was shown possibility of description the latest experimental data for the S factor at the energy range from 50 keV up to 5 MeV.

  14. Estudo do decaimento $\\tau -3h\\pi^{0}\

    Da Silva, Tatiana

    In this thesis the results obtained for tests carried out in collaboration with the group of the DELPHI luminosity detector, STIC, are presented and the measurement of the branching fractions of the ! 3h and ! ! decays is performed, using the data collected by DELPHI during the 1993, 1994 and 1995 runs. The results of the tests are satisfactory and the measured values for the branching fractions are compatible with recent measurements

  15. THE ABUNDANCE OF C{sub 3}H{sub 2} AND OTHER SMALL HYDROCARBONS IN THE DIFFUSE INTERSTELLAR MEDIUM

    Liszt, Harvey [National Radio Astronomy Observatory, 520 Edgemont Road, Charlottesville, VA 22903-2475 (United States); Sonnentrucker, Paule [Space Telescope Science Institute, 3700 San Martin Drive, Baltimore, MD 21218 (United States); Cordiner, Martin [Astrochemistry Laboratory and the Goddard Center for Astrobiology, Mailstop 691, NASA Goddard Space Flight Center, 8800 Greenbelt Road, Greenbelt, MD 20770 (United States); Gerin, Maryvonne, E-mail: hliszt@nrao.edu [LERMA, UMR 8112 du CNRS, Observatoire de Paris Ecole Normale Superieure, UPMC and UCP (France)

    2012-07-10

    Hydrocarbons are ubiquitous in the interstellar medium, observed in diverse environments ranging from diffuse to molecular dark clouds and strong photon-dominated regions near H II regions. Recently, two broad diffuse interstellar bands (DIBs) at 4881 A and 5450 A were attributed to the linear version of propynylidene l-C{sub 3}H{sub 2}, a species whose more stable cyclic conformer c-C{sub 3}H{sub 2} has been widely observed in the diffuse interstellar medium at radio wavelengths. This attribution has already been criticized on the basis of indirect plausibility arguments because the required column densities are quite large, N(l-C{sub 3}H{sub 2})/E{sub B-V} =4 Multiplication-Sign 10{sup 14} cm{sup -2} mag{sup -1}. Here we present new measurements of N(l-C{sub 3}H{sub 2}) based on simultaneous 18-21 GHz Very Large Array absorption profiles of cyclic and linear C{sub 3}H{sub 2} taken along sight lines toward extragalactic radio-continuum background sources with foreground Galactic reddening E{sub B-V} = 0.1-1.6 mag. We find that N(l-C{sub 3}H{sub 2})/N(c-C{sub 3}H{sub 2}) Almost-Equal-To 1/15-1/40 and N(l-C{sub 3}H{sub 2})/E{sub B-V} Almost-Equal-To (2 {+-} 1) Multiplication-Sign 10{sup 11} cm{sup -2} mag{sup -1}, so that the column densities of l-C{sub 3}H{sub 2} needed to explain the DIBs are some three orders of magnitude higher than what is observed. We also find N(C{sub 4}H)/E{sub B-V} <1.3 Multiplication-Sign 10{sup 13} cm{sup -2} mag{sup -1} and N(C{sub 4}H{sup -})/E{sub B-V} <1 Multiplication-Sign 10{sup 11} cm{sup -2} mag{sup -1} (3{sigma}). Using available data for CH and C{sub 2}H we compare the abundances of small hydrocarbons in diffuse and dark clouds as a guide to their ability to contribute as DIB carriers over a wide range of conditions in the interstellar medium.

  16. Relationship between C2H2 reduction, H2 evolution and 15N2 fixation in root nodules of pea (Pisum sativum)

    Skøt, Leif

    1983-01-01

    after planting. After correction for H2 evolution in air, the factor (C2H2-H2)/N2 decreased to values near the theoretical value 3, or in one case to a value significantly (P <0.05) below 3. The proportion of the total electron flow through nitrogenase, which is not wasted in H2 production but used for...... N2 reduction, is often stated as the relative efficiency (1-H2/C2H2). This factor varied significantly (P <0.05) during the growth period. The actual allocation of electrons to H2 and N2, expressed as the H2/N2 ratio, was independent of plant age, however. This discrepancy and the observation that...... the (C2H2-H2)/N2 conversion factor tended to be lower than 3, suggests that the C2H2reduction assay underestimates the total electron flow through nitrogenase....

  17. Distribution of 3H-8-MOP and its metabolites in rat organs after a single oral administration

    Wulf, H.C.; Andreasen, M.P.

    1981-04-01

    Concentrations of 3H-8-methoxypsoralen (MOP), its lipid- and water soluble metabolites and tritiated water have been measured in rat serum, liver, kidney, and skin, using liquid scintillation, thin-layer chromatography and other techniques. Radioactivity in whole blood, plasma, ovary, adrenals, and pancreas has also been measured. The radioactivty has been measured up to 1 week after medication, while 3H-8-MOP and metabolite concentrations have been measured from 10 min to 24 h after medication with a single dose of 1 mg 3H-8-MOP in solution/kg bodyweight. Maximum 8-MOP concentrations were seen from 10 to 30 min after dosing. The concentrations in microgram/kg 10 min, 2 h, and 24 h after medication were as follows: serum--686, 57, 2.1; liver--489, 45, 3.3; kidney--1708, 139, 4.3; and skin--55, 16, 3.8. The concentrations of water soluble metabolites were very high in the liver and only slightly lower in the kidney. The concentrations of these metabolites might accumulate after doses repeated 4 times a week. 3H-8-MOP and its metabolites would not show similar accumulation. Most of the radioactivity present after 1 week is due to trititated water.

  18. Neurons in the brain of the male cynomolgus monkey accumulate /sup 3/H-medroxyprogesterone acetate (MPA)

    Michael, R.P.; Bonsall, R.W.; Rees, H.D.

    1986-03-01

    MPA is a synthetic progestin with androgen-depleting activity. It is used clinically to reduce sexual motivation and aggression in male sex offenders. The mechanisms for its behavioral effects are not known. The authors used steroid autoradiography to help identify sites where MPA may act in the brain of male primates. Twenty-four hours after castration, two adult male cynomolgus macaques, weighing 4.9 and 6.6 kg, were administered 5 mCi /sup 3/H-MPA (NEN, 47.7 Ci/mmol) i.v., and were killed 1 h later. Left sides of the brains and samples of pituitary glands were frozen and 4-micron sections were cut and processed for thaw-mount autoradiography. Radioactivity was concentrated in the nuclei of many neutrons in the ventromedial hypothalamic nucleus (n.), arcuate n., medial preoptic n., and anterior hypothalamic area. Virtually no labeled cells were seen in the bed n. of stria terminalis, lateral septal n., amygdala, or pituitary gland. Right sides of the brains were analyzed by HPLC which demonstrated that 98% of the radioactivity in cell nuclei from the hypothalamus was in the form of unmetabolized /sup 3/H-MPA. The distribution of labelling in the brain following /sup 3/H-MPA administration resembled that previously seen following /sup 3/H-ORG 2058 in female cynomolgus monkeys. These data indicate that MPA has a circumscribed localization in the brain.

  19. Thermal Hydrolysis Synthesis and Characterization of Monoclinic Metahewettite CaV6O16•3H2O

    LI Lanjie; ZHENG Shili; WANG Shaona; DU Hao; ZHANG Yi

    2014-01-01

    Monoclinic metahewettite CaV6O16•3H2O has been fabricated via thermal hydrolysis of calcium vanadate (Ca10V6O25). High purity calcium vanadate precipitate, featuring column structure with surface area of 8.61 m2/g, can be obtained by reacting sodium orthovanadate (Na3VO4) with calcium oxide at 90℃for 2 h. By acidification of calcium vanadate in hot water at pH of 1.0-3.0, the monoclinic metahewettite crystals with uniform particle distribution, layered structure and nonporous structure can be fabricated. With the well crystallized layered structure, CaV6O16•3H2O may be a potential cathode material for secondary batteries as well as super capacitor materials.

  20. Interaction of [3H] estradiol - and [3H] monohydroxytamoxifen-estrogen receptor complexes with a monoclonal antibody.

    Tate, A C; DeSombre, E R; Greene, G L; Jensen, E V; Jordan, V C

    1983-01-01

    The aim of this study was to compare and contrast the interaction of estrogen [( 3H]17 beta-estradiol)- or antiestrogen [( 3H]monohydroxytamoxifen)-receptor complexes from human breast tumor cytosols with monoclonal antibodies raised to the human breast tumor estrogen receptor. Breast tumor cytosols containing estrogen receptor which sedimented as radiolabeled peaks in either the 8S, 8S and 4S, or 4S regions of sucrose density gradients, interacted with the monoclonal antibody D547 to produce a broad 9-10S peak, a broad 8S-10S peak, or a more discrete 8S peak, respectively. On high salt (0.4M KC1) sucrose density gradients the 4S ligand-receptor complex plus antibody produced a binding peak at approximately the 8S region of the gradient. These sedimentation studies with the monoclonal antibody D547, and similar studies with the monoclonal antibody D58, could detect no differences in the cytosolic estrogen receptor whether complexed with [3H]estradiol or with [3H]monohydroxytamoxifen. These observations were confirmed by Scatchard equilibrium saturation analysis and sucrose density gradient analysis of cytosols from the MCF-7 human breast cancer cell line. The antibody D547 interacted with 8S ER from these cytosols to produce a broad 8S-10S peak, but the antibody produced no change in the affinity or number of binding sites present in these cytosols. It seems, therefore, that the antigenic determinants recognized by these particular antibodies on the breast tumor cytosolic receptor are not significantly altered by the binding of either an estrogen or an antiestrogen to the receptor. PMID:6671136

  1. The electrodisintegration of 3He studied with the 3He(e,e'p)2H and 3He(e,e'd)1H reactions

    The author presents a survey of experimental and theoretical results for the ground-state properties of 3He. The formalism of the (e,e'p) and (e,e'd) reactions is presented. A short description of the instrumentation, in particular those elements which are typical for the present study, and of the data analysis is given. This includes a description of the elements required in the 'recoil detection' technique. The kinematics of the experiments and the results are presented. The results are discussed and compared with calculations. (Auth.)

  2. 4-[(E-(2,4,5-Trimethoxybenzylideneamino]-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H-one

    Hoong-Kun Fun

    2010-07-01

    Full Text Available The title compound, C21H23N3O4, adopts an E configuration about the central C=N double bond and the pyrazolone ring is almost planar, with a maximum deviation of 0.042 (1 Å. The central pyrazolone ring makes dihedral angles of 51.96 (5 and 3.82 (5° with the attached phenyl and the trimethoxy-substituted benzene rings, respectively. The dihedral angle between the phenyl ring and the trimethoxy-substituted benzene ring is 50.19 (5° and an intramolecular C—H...O hydrogen bond generates an S(6 ring motif. The crystal structure is stabilized by intermolecular C—H...O and C—H...N hydrogen bonds.

  3. 4-{(E-[2-(4-Iodobutoxybenzylidene]amino}-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H-one

    Hoong-Kun Fun

    2010-07-01

    Full Text Available The title Schiff base compound, C22H24IN3O2, adopts an E configuration about the central C=N bond. The pyrazolone ring makes a dihedral angle of 49.68 (10° with its attached phenyl ring. The phenolate plane makes dihedral angles of 16.78 (9 and 50.54 (9°, respectively, with the pyrazolone ring and the terminal phenyl ring. An intramolecular C—H...O hydrogen bond generates an S(6 ring motif. In the crystal structure, an intermolecular C—H...O hydrogen bond is also observed.

  4. Spin density matrix elements in exclusive $\\omega$ electroproduction on $^1$H and $^2$H targets at 27.5 GeV beam energy

    Airapetian, A; Akopov, Z; Augustyniak, W; Avetissian, A; Blok, H P; Borissov, A; Bryzgalov, V; Capiluppi, M; Capitani, G P; Cisbani, E; Ciullo, G; Contalbrigo, M; Dalpiaz, P F; Deconinck, W; De Leo, R; De Sanctis, E; Diefenthaler, M; Di Nezza, P; Düren, M; Ehrenfried, M; Elbakian, G; Ellinghaus, F; Etzelmüller, E; Fabbri, R; Felawka, L; Frullani, S; Gabbert, D; Gapienko, G; Gapienko, V; Garibaldi, F; Gavrilov, G; Gharibyan, V; Hartig, M; Hasch, D; Holler, Y; Hristova, I; Ivanilov, A; Jackson, H E; Joosten, S; Kaiser, R; Karyan, G; Keri, T; Kinney, E; Kisselev, A; Korotkov, V; Kozlov, V; Kravchenko, P; Krivokhijine, V G; Lagamba, L; Lapikás, L; Lehmann, I; Lenisa, P; Lorenzon, W; Ma, B -Q; Mahon, D; Manaenkov, S I; Mao, Y; Marianski, B; Marukyan, H; Movsisyan, A; Murray, M; Naryshkin, Y; Nass, A; Nowak, W -D; Pappalardo, L L; Perez-Benito, R; Petrosyan, A; Reimer, P E; Reolon, A R; Riedl, C; Rith, K; Rostomyan, A; Ryckbosch, D; Schäfer, A; Schnell, G; Schüler, K P; Seitz, B; Shibata, T -A; Stahl, M; Stancari, M; Statera, M; Steffens, E; Steijger, J J M; Taroian, S; Terkulov, A; Truty, R; Trzcinski, A; Tytgat, M; Van Haarlem, Y; Van Hulse, C; Vikhrov, V; Vilardi, I; Wang, S; Yaschenko, S; Yen, S; Zeiler, D; Zihlmann, B; Zupranski, P

    2014-01-01

    Exclusive electroproduction of $\\omega$ mesons on unpolarized hydrogen and deuterium targets is studied in the kinematic region of Q$^2$>1.0 GeV$^2$, 3.0 GeV < W < 6.3 GeV, and -t'< 0.2 GeV$^2$. Results on the angular distribution of the $\\omega$ meson, including its decay products, are presented. The data were accumulated with the HERMES forward spectrometer during the 1996-2007 running period using the 27.6 GeV longitudinally polarized electron or positron beam of HERA. The determination of the virtual-photon longitudinal-to-transverse cross-section ratio reveals that a considerable part of the cross section arises from transversely polarized photons. Spin density matrix elements are presented in projections of Q$^2$ or -t'. Violation of s-channel helicity conservation is observed for some of these elements. A sizable contribution from unnatural-parity-exchange amplitudes is found and the phase shift between those amplitudes that describe transverse $\\omega$ production by longitudinal and transvers...

  5. Spin density matrix elements in exclusive ω electroproduction on {sup 1}H and {sup 2}H targets at 27.5 GeV beam energy

    Airapetian, A. [Justus-Liebig Universitaet Giessen, II. Physikalisches Institut, Giessen (Germany); University of Michigan, Randall Laboratory of Physics, Ann Arbor, MI (United States); Akopov, N.; Avetissian, A.; Elbakian, G.; Gharibyan, V.; Karyan, G.; Marukyan, H.; Petrosyan, A.; Taroian, S. [Yerevan Physics Institute, Yerevan (Armenia); Akopov, Z.; Borissov, A.; Deconinck, W.; Hartig, M.; Holler, Y.; Rostomyan, A.; Schueler, K.P.; Zihlmann, B. [DESY, Hamburg (Germany); Augustyniak, W.; Marianski, B.; Trzcinski, A.; Zupranski, P. [National Centre for Nuclear Research, Warsaw (Poland); Blok, H.P. [National Institute for Subatomic Physics (Nikhef), Amsterdam (Netherlands); VU University, Department of Physics and Astronomy, Amsterdam (Netherlands); Bryzgalov, V.; Gapienko, G.; Gapienko, V.; Ivanilov, A.; Korotkov, V. [Institute for High Energy Physics, Protvino, Moscow Region (Russian Federation); Capiluppi, M.; Ciullo, G.; Dalpiaz, P.F.; Lenisa, P.; Pappalardo, L.L.; Stancari, M.; Statera, M. [Istituto Nazionale di Fisica Nucleare, Sezione di Ferrara, Ferrara (Italy); Universita di Ferrara, Dipartimento di Fisica e Scienze della Terra, Ferrara (Italy); Capitani, G.P.; De Sanctis, E.; Di Nezza, P.; Hasch, D.; Reolon, A.R. [Istituto Nazionale di Fisica Nucleare, Laboratori Nazionali di Frascati, Frascati (Italy); Cisbani, E.; Frullani, S.; Garibaldi, F. [Istituto Nazionale di Fisica Nucleare, Sezione di Roma, Gruppo Collegato Sanita, Rome (Italy); Istituto Superiore di Sanita, Roma (Italy); Contalbrigo, M. [Istituto Nazionale di Fisica Nucleare, Sezione di Ferrara, Ferrara (Italy); De Leo, R.; Lagamba, L.; Vilardi, I. [Istituto Nazionale di Fisica Nucleare, Sezione di Bari, Bari (Italy); Diefenthaler, M. [Universitaet Erlangen-Nuernberg, Physikalisches Institut, Erlangen (Germany); University of Illinois, Department of Physics, Urbana, IL (United States); Dueren, M.; Ehrenfried, M.; Etzelmueller, E.; Keri, T.; Perez-Benito, R.; Stahl, M. [Justus-Liebig Universitaet Giessen, II. Physikalisches Institut, Giessen (Germany); Ellinghaus, F.; Kinney, E. [University of Colorado, Nuclear Physics Laboratory, Boulder, CO (United States); Fabbri, R.; Gabbert, D.; Hristova, I.; Nowak, W.D. [DESY, Zeuthen (Germany); Felawka, L.; Yen, S. [TRIUMF, Vancouver, BC (Canada); Gavrilov, G. [DESY, Hamburg (Germany); B.P. Konstantinov Petersburg Nuclear Physics Institute, Gatchina, Leningrad Region (Russian Federation); TRIUMF, Vancouver, BC (Canada); Jackson, H.E.; Reimer, P.E. [Argonne National Laboratory, Physics Division, Argonne, IL (United States); Joosten, S. [Ghent University, Department of Physics and Astronomy, Gent (Belgium); University of Illinois, Department of Physics, Urbana, IL (United States); Kaiser, R.; Lehmann, I.; Mahon, D.; Murray, M.; Seitz, B. [University of Glasgow, SUPA, School of Physics and Astronomy, Glasgow (United Kingdom); Kisselev, A.; Kravchenko, P.; Manaenkov, S.I.; Naryshkin, Y.; Vikhrov, V. [B.P. Konstantinov Petersburg Nuclear Physics Institute, Gatchina, Leningrad Region (Russian Federation); Kozlov, V.; Terkulov, A. [Lebedev Physical Institute, Moscow (Russian Federation); Krivokhijine, V.G. [Joint Institute for Nuclear Research, Dubna (Russian Federation); Lapikas, L.; Steijger, J.J.M. [National Institute for Subatomic Physics (Nikhef), Amsterdam (NL); Lorenzon, W. [University of Michigan, Randall Laboratory of Physics, Ann Arbor, MI (US); Ma, B.Q.; Mao, Y.; Wang, S. [Peking University, School of Physics, Beijing (CN); Movsisyan, A. [Istituto Nazionale di Fisica Nucleare, Sezione di Ferrara, Ferrara (IT); Yerevan Physics Institute, Yerevan (AM); Nass, A.; Rith, K.; Steffens, E.; Zeiler, D. [Universitaet Erlangen-Nuernberg, Physikalisches Institut, Erlangen (DE); Riedl, C. [DESY, Zeuthen (DE); University of Illinois, Department of Physics, Urbana, IL (US); Ryckbosch, D.; Tytgat, M.; Haarlem, Y. van [Ghent University, Department of Physics and Astronomy, Gent (BE); Schaefer, A. [Universitaet Regensburg, Institut fuer Theoretische Physik, Regensburg (DE); Schnell, G. [University of the Basque Country UPV/EHU, Department of Theoretical Physics, Bilbao (ES); Ghent University, Department of Physics and Astronomy, Gent (BE); IKERBASQUE, Basque Foundation for Science, Bilbao (ES)

    2014-11-15

    Exclusive electroproduction of ω mesons on unpolarized hydrogen and deuterium targets is studied in the kinematic region of Q{sup 2} > 1.0 GeV{sup 2}, 3.0 GeV < W < 6.3 GeV, and -t' < 0.2 GeV{sup 2}. Results on the angular distribution of the ω meson, including its decay products, are presented. The data were accumulated with the HERMES forward spectrometer during the 1996-2007 running period using the 27.6 GeV longitudinally polarized electron or positron beam of HERA. The determination of the virtual-photon longitudinal-to-transverse cross-section ratio reveals that a considerable part of the cross section arises from transversely polarized photons. Spin density matrix elements are presented in projections of Q{sup 2} or -t'. Violation of s-channel helicity conservation is observed for some of these elements. A sizable contribution from unnatural-parity-exchange amplitudes is found and the phase shift between those amplitudes that describe transverse ω production by longitudinal and transverse virtual photons, γ{sub L}{sup *} → ω{sub T} and γ{sub T}{sup *} → ω{sub T}, is determined for the first time. A hierarchy of helicity amplitudes is established, which mainly means that the unnatural-parity-exchange amplitude describing the γ{sub T}{sup *} → ω{sub T} transition dominates over the two natural-parityexchange amplitudes describing the γ{sub L}{sup *} → ω{sub L} and γ{sub T}{sup *} → ω{sub T} transitions, with the latter two being of similar magnitude. Good agreement is found between the HERMES proton data and results of a pQCD-inspired phenomenological model that includes pion-pole contributions, which are of unnatural parity. (orig.)

  6. Spin density matrix elements in exclusive ω electroproduction on {sup 1}H and {sup 2}H targets at 27.5 GeV beam energy

    Airapetian, A. [Giessen Univ. (Germany). II. Physikalisches Inst.; Michigan Univ., Ann Arbor, MI (United States). Randall Lab. of Physics; Akopov, N. [Yerevan Physics Inst., Yerevan (Armenia); Akopov, Z. [DESY, Hamburg (Germany); Collaboration: The HERMES Collaboration; and others

    2014-07-15

    Exclusive electroproduction of ω mesons on unpolarized hydrogen and deuterium targets is studied in the kinematic region of Q{sup 2} >1.0 GeV{sup 2}, 3.0 GeV

  7. 4-[(1-Benzyl-1H-1,2,3-triazol-4-ylmethyl]-2H-1,4-benzothiazin-3(4H-one

    Nada Kheira Sebbar

    2014-02-01

    Full Text Available In the title compound, C18H16N4OS, the six-membered heterocycle of the benzothiazine fragment exhibits a screw-boat conformation. The dihedral angles between the plane through the triazole ring and those through the fused and terminal benzene rings are 76.68 (11 and 71.0 (1°, respectively; the benzene rings are nearly perpendicular [dihedral angle = 79.6 (1°]. In the crystal, molecules are linked by C—H...N and C—H...O interactions, forming a three-dimensional network.

  8. A new electronic structure method for doublet states: configuration interaction in the space of ionized 1h and 2h1p determinants.

    Golubeva, Anna A; Pieniazek, Piotr A; Krylov, Anna I

    2009-03-28

    An implementation of gradient and energy calculations for configuration interaction variant of equation-of-motion coupled cluster with single and double substitutions for ionization potentials (EOM-IP-CCSD) is reported. The method (termed IP-CISD) treats the ground and excited doublet electronic states of an N-electron system as ionizing excitations from a closed-shell N+1-electron reference state. The method is naturally spin adapted, variational, and size intensive. The computational scaling is N(5), in contrast with the N(6) scaling of EOM-IP-CCSD. The performance and capabilities of the new approach are demonstrated by application to the uracil cation and water and benzene dimer cations by benchmarking IP-CISD against more accurate IP-CCSD. The equilibrium geometries, especially relative differences between different ionized states, are well reproduced. The average absolute errors and the standard deviations averaged for all bond lengths in all electronic states (58 values in total) are 0.014 and 0.007 A, respectively. IP-CISD systematically underestimates intramolecular distances and overestimates intermolecular ones, because of the underlying uncorrelated Hartree-Fock reference wave function. The IP-CISD excitation energies of the cations are of a semiquantitative value only, showing maximum errors of 0.35 eV relative to EOM-IP-CCSD. Trends in properties such as dipole moments, transition dipoles, and charge distributions are well reproduced by IP-CISD. PMID:19334814

  9. (2E-2-[(2H-1,3-Benzodioxol-5-ylmethylidene]-2,3-dihydro-1H-inden-1-one

    Abdullah M. Asiri

    2012-04-01

    Full Text Available In the title compound, C17H12O3, each of the five-membered rings in the inden-1-one and 1,3-benzodioxole residues is almost planar (r.m.s. deviations = 0.041 and 0.033 Å, respectively. A small twist about the single bond linking the two residues is evident [the C—C—C—C torsion angle = 8.7 (4°]. Supramolecular zigzag layers propagating in the ac plane are formed in the crystal via C—H...O interactions. The layers are linked via π–π interactions between the five- and six-membered rings of 1,3-benzodioxole residues [centroid–centroid distance = 3.4977 (14 Å].

  10. Gas-phase fragmentation of peptides by MALDI in-source decay with limited amide hydrogen (1H/2H) scrambling

    Bache, Nicolai; Rand, Kasper D; Roepstorff, Peter;

    2008-01-01

    To achieve a fundamental understanding of the function of proteins and protein complexes at the molecular level, it is crucial to obtain a detailed knowledge about their dynamic and structural properties. The kinetics of backbone amide hydrogen exchange is intimately linked to the structural...... dynamics of the protein, and in recent years, the monitoring of the isotopic exchange of these hydrogens by mass spectrometry has become a recognized method. At present, the resolution of this method is, however, limited and single-residue resolution is typically only obtained for a few residues in a...... protein. It would therefore be desirable if gas-phase fragmentation could be used to localize incorporated deuterons as this would ultimately lead to single-residue resolution. A central obstacle for this approach is, however, the occurrence of intramolecular migration of amide hydrogens upon activation...

  11. 1,5-Dimethyl-4-(1-methyl-3-oxo-3-phenylprop-1-enylamino-2-phenyl-1H-pyrazol-3(2H-one

    Hualing Zhu

    2011-07-01

    Full Text Available In the title compound, C21H21N3O2, an intramolecular N—H...O interaction generates an S(6 ring, which stablizes the enamine–keto tautomer. The S(6 ring makes dihedral angles of 33.07 (7, 56.50 (8 and 38.59 (8°, respectively, with the benzoylacetone benzene ring and the antipyrine pyrazole and benzene rings.

  12. Crystal structure of 4-[(E-(4-hydroxybenzylideneamino]-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H-one

    Joel T. Mague

    2015-12-01

    Full Text Available The asymmetric unit of the title compound, C18H17N3O2, comprises three independent molecules (1, 2 and 3. In molecule 1, the dihedral angles between the pyrazolone ring and the pendant phenyl and hydroxybenzene rings are 54.43 (6 and 28.72 (6°, respectively. The corresponding data for molecule 2 are 86.84 (6 and 25.69 (5°, respectively, and for molecule 3 are 47.41 (7 and 17.09 (7°, respectively. The three molecules feature an intramolecular C—H...O interaction, which closes an S(6 ring in each case. In the crystal, molecules are linked by O—H...O hydrogen bonds, which generate [100] chains incorporating all three asymmetric molecules. Two weak C—H...O interactions connect three independent molecules to each other along the c-axis direction.

  13. Structure-Toxicity Relations of Some Substituted 2-BENZOYL-1H-INDENE-1,3(2H)-DIONE Rodenticides.

    Opong-Mensah, Kofi

    Chemical control of rodents depends primarily on the use of poisoned baits. The need for more potent rodenticides arises out of the evolution of resistant strains in rodent populations. One novel and 5 known benzoylindandiones were synthesized by condensation of methyl aryl ketones with dimethyl phthalate. Novel TLC, HPLC, and GC methods were developed to assay the acylindandiones after characterization by MS, IR and FT-NMR spectroscopy. The n-octanol/water partition coefficient (log P), acid dissociation constants (pKa) and mouse LD(,50)s were determined experimentally. Quantum mechanical molecular descriptors, such as HOMO-LUMO energies, were generated using computer models. The structure-toxicity relations of the benzoylindandiones were developed using regression models and partial least squares analysis. LD(,50)s (mM/Kg) for male Sprague-Dawley mice by intraperitoneal injection for 2-benzoyl-1,3-indandione (1), 2-(4'-methoxybenzoyl)-1,3-indandione (2), 2-(3'-methylbenzoyl) -1,3-indandione (3), 2-(4'-methylbenzoyl)-1,3-indandione (4), 2-(4'-isopropylbenzoyl)-1,3-indandione (5), and 2 -diphenylacetyl-1,3-indandione (6) were (median, 95% confidence limits): 1, 0.038 (0.030-0.049); 2, 0.026 (0.021-0.037); 3, 0.083 (0.065-0.106); 4, 0.077 (0.060-0.098); 5, 0.096 (0.071-0.128); and 6, 0.048 (0.035-0.064); log P was (mean (+OR-) standard error): 1, 1.14 (+OR-) 0.03; 2, 1.37 (+OR -) 0.02; 3, 1.24 (+OR-) 0.04; 4, 1.31 (+OR-) 0.02; 5, 1.43 (+OR-) 0.03 and 6, 2.47 (+OR-) 0.03; the pKas were (mean (+OR-) standard error): 1, 3.08 (+OR-) 0.02; 2, 3.91 (+OR -) 0.01; 3, 2.63 (+OR-) 0.01; 4, 2.93 (+OR-) 0.02; 5, 3.91 (+OR-) 0.01; and 6, 3.31 (+OR-) 0.01. -Log (,10)LD(,50) of the 6 indandiones correlated highly with the mean of the C-13 NMR chemical shifts of the carbonyl carbons, but poorly with pKa, IR carbonyl stretching frequencies, HOMO, LUMO, Hammett sigma and log P. 2-Benzoyl-1,3-indandione and 2-(4'-methoxybenzoyl) -1,3-indandione were more potent rodenticides than diphenadione in mice.

  14. Polarization Transfer Measurement for $^1H(\\vec{d},\\vec{p})^2 H$ Elastic Scattering at 135 MeV/u and Three Nucleon Force Effects

    Sekiguchi, K; Witala, H; Ermisch, K; Glöckle, W; Golak, J; Hatano, M; Kamada, H; Kalantar-Nayestanaki, N; Kato, H; Maeda, Y; Nishikawa, J; Nogga, A; Ohnishi, T; Okamura, H; Saitô, T; Sakamoto, N; Sakoda, S; Satou, Y; Suda, K; Tamii, A; Uchigashima, T; Uesaka, T; Wakasa, T; Yako, K

    2004-01-01

    The deuteron to proton polarization transfer coefficients for the $d$--$p$ elastic scattering were precisely measured with an incoming deuteron energy of 135 MeV/u at the RIKEN Accelerator Research Facility. The data are compared to theoretical predictions based on exact solutions of three-nucleon Faddeev equations with high--precision nucleon--nucleon forces combined with different three-nucleon forces (3NFs), representing the current, most popular models: the $2\\pi$-exchange Tucson-Melbourne model, a modification thereof closer to chiral symmetry TM'(99), and the Urbana IX 3NF. Theory predicts large 3NF effects, especially in the angular range around the cross section minimum, but the present data only partially concurs, predominantly for $K_{xx}^{y'}-K_{yy}^{y'}$ ($K_{xx}^{y'}$, $K_{yy}^{y'}$). For the induced polarization, $P^{y'}$, the TM$'$(99) and Urbana IX 3NFs reproduce the data, but the Tucson-Melbourne 3NF fails to describe the data. For the polarization transfer coefficients, $K_{y}^{y'}$ and $K_{...

  15. (/sup 3/H)Clonazepam, like (/sup 3/H)flunitrazepam, is a photoaffinity label for the central type of benzodiazepine receptors

    Sieghart, W. (Vienna Univ. (Austria)); Moehler, H. (Hoffmann-La Roche (F.) and Co., Basel (Switzerland))

    1982-06-16

    (/sup 3/H)Clonazepam, like (/sup 3/H)flunitrazepam, is irreversibly bound to membrane proteins of brain tissue when exposed to UV light. In polyacrylamide gel electrophoresis followed by fluorography, the same pattern of photolabelled proteins was obtained in cerebellum and in hippocampus when either (/sup 3/H)clonazepam or (/sup 3/H)flunitrazepam was used as photoaffinity label. Since (/sup 3/H)clonazepam does not interact with the peripheral type of benzodiazepine binding site present in the brain, these results confirm previous evidence that the proteins photolabelled with (/sup 3/H)flunitrazepam are associated with the central type of benzodiazepine receptor.

  16. Temporal pattern of incorporation of 3H precursors into pituitary glycoproteins and their subsequent release

    The temporal pattern of incorporation of various 3H precursors into glycoproteins by rat anterior pituitaries incubated in vitro and the release of 3H-glycoproteins was examined. [3H]Leucine incorporation was linear with respect to time and [3H]leucine-containing macromolecules appeared in the media in about 1 hr. The temporal pattern of [3H]mannose incorporation and release was similar. [3H]Galactose and [3H]fucose were incorporated after apparent time of delays of approximately 15 min and soon thereafter (20-25 min) appeared in the medium in 3H-glycoproteins. Thus, these precursors appear to be added as terminal residues. [3H]Glucosamine exhibited a pattern intermediate between [3H]leucine and [3H]fucose whereas [3H]GlcNAc appeared to be incorporated as a terminal residue

  17. Radiation doses from some [3H]-labelled organic compounds following ingestion

    Published information, especially human data, on the biokinetics of 11 compounds labelled with 3H was used to develop simple, cautious compound-specific models and to calculate both tissue absorbed doses and effective doses using the OLINDA computer code. The compounds were [3H]-cortisol, 3α-Hydroxy-5β-pregnane-11, 20-dione-7-[3H], cyclic 20 trimethylene acetal, [3H]-ifetroban, [3H]-digoxin, 7-[2'-α- methylphenyl-ethylamino[3H

  18. Synthesis of 3H and 14C labelled changrolin

    3 kinds of [14C] and [3H] changrolin labelled at different positions (I, II, III) were prepared. The synthesis of I is as follows: (Scheme 1): Heating 5-bromoanthranilic acid with formamide yielded IV, which on heating with POCl3 gave V. Condensation of V with 4-aminophenol and Mannich reaction produced 6-bromochangrolin (VI). Catalytic dehalogenation of VI with tritium gas gave I. The synthesis of II was started from (14C) formamide and anthranilic acid. Labelled 4-chloroquine obtained was condensed with Mannich base (VII) directly (Scheme 2). III was prepared by 1 step with (14C) formaldehyde (Scheme 1)

  19. Evidence for Triangular D_3h Symmetry in 12C

    Marin-Lambarri, D J; Freer, M; Gai, M; Kokalova, Tz; Parker, D J; Wheldon, C

    2014-01-01

    We report a measurement of a new high spin Jp = 5- state at 22.4(0.2) MeV in 12C which fits very well to the predicted (ground state) rotational band of an oblate equilateral triangular spinning top with a D_3h symmetry characterized by the sequence 0+, 2+, 3-, 4+/-, 5- with almost degenerate 4+ and 4- (parity doublet) states. Such a D_3h symmetry was observed in triatomic molecules and it is observed here for the first time in nuclear physics. We discuss a classification of other rotation-vibration bands in 12C such as the (0+) Hoyle band and the (1-) bending mode band and suggest measurements in search of the predicted ("missing") states that may shed new light on clustering in 12C and light nuclei. In particular the observation (or non-observation) of the predicted ("missing") states in the Hoyle band will allow us to conclude the geometrical arrangement of the three alpha-particle composing the Hoyle state at 7.654 MeV in 12C.

  20. Autoradiography of 3H-α-fluoromethyl histidine in mice

    Tritium-α-fluoromethyl histidine (3H-α-FMH), designed as a Kcat-inhibitor of mammalian histidine decarboxylase (EC 4.1.1.22), was administered intravenously in male and pregnant female mice of the NMRI strain and the distribution of tritium in the body recorded by whole-body and microautoradiography. The results showed penetration of radioactivity into most tissues within 5 min. after the injection. After 4 hrs the highest levels of radioactivity were present in the intestinal content and in the kidneys. In the pregnant animal there was also a high labelling of the foetal tissues. When whole-body sections were washed in TCA prior to the autoradiographic exposure to retain only protein-bound radioactivity, a distinct labelling pattern was seen in the kidneys of the pregnant female mice ebut not in those of the male mice. Microautoradiography of the kidneys showed that the cells involved were located within the proximal convoluted tubuli. In several mouse strains, including the NMRI, the activity of kidney histidine decarboxylase is low in the males but high in females during a transient period of pregnancy. Incorporation of tritium into kidney protein after treatment with 3H-α-FMH, was correlated to a loss in histidine decarboxylase activity. The isotopic labelling was confined mainly to a component which cofractionated with histidine decarboxylase in polyacrylamidegel electrophoresis (PAGE) under nondenaturing conditions. Our data indicate that the cells described above represent the location of kidney histidine decarboxylase. (author)

  1. Beryllium-induced immune response in C3H mice

    Studies conducted at ITRI over the past several years have investigated whether Beagle dogs, monkeys, and mice are suitable models for human chronic beryllium-induced lung disease (CBD). Recent studies have focused on the histopathological and immunopathological changes occurring in A/J and C3H/HeJ mice acutely exposed by inhalation to Be metal. Lung lesions in both strains of mice included focal lymphocyte aggregates comprised primarily of B lymphocytes and lesser amounts of T-helper lymphocytes and microgranulomas consisting chiefly of macrophages and T-helper lymphocytes. The distribution of proliferating cells within the microgranulomas was similar to the distribution of T-helper cells. These results strongly suggested that A/J and C3H/HeJ mice responded to inhaled Be metal in a fashion similar to humans in terms of pulmonary lesions and the apparent in situ proliferation of T-helper cells. Results of these studies confirm lymphocyte involvement in the pulmonary response to inhaled Be metal

  2. Beryllium-induced immune response in C3H mice

    Benson, J.M.; Bice, D.E.; Nikula, K.J. [and others

    1995-12-01

    Studies conducted at ITRI over the past several years have investigated whether Beagle dogs, monkeys, and mice are suitable models for human chronic beryllium-induced lung disease (CBD). Recent studies have focused on the histopathological and immunopathological changes occurring in A/J and C3H/HeJ mice acutely exposed by inhalation to Be metal. Lung lesions in both strains of mice included focal lymphocyte aggregates comprised primarily of B lymphocytes and lesser amounts of T-helper lymphocytes and microgranulomas consisting chiefly of macrophages and T-helper lymphocytes. The distribution of proliferating cells within the microgranulomas was similar to the distribution of T-helper cells. These results strongly suggested that A/J and C3H/HeJ mice responded to inhaled Be metal in a fashion similar to humans in terms of pulmonary lesions and the apparent in situ proliferation of T-helper cells. Results of these studies confirm lymphocyte involvement in the pulmonary response to inhaled Be metal.

  3. The 3H-3He Charge Radii Difference

    Myers, Luke S. [Bluffton University, Bluffton, OH; Thomas Jefferson National Accelerator Facility (TJNAF), Newport News, VA (United States); Arrington, John R. [Argonne National Lab. (ANL), Argonne, IL (United States); Higinbotham, Douglas W. [Thomas Jefferson National Accelerator Facility (TJNAF), Newport News, VA (United States)

    2016-03-01

    The upcoming E12-14-009 [1] experiment at Jefferson Lab will determine the ratio of the electric form factors for the A=3 mirror nuclei 3He and 3H. The measurement will use a 1.1 GeV electron beam, a special collimator plate to allow for simultaneous optics measurements, and the low-activity tritium target being prepared for Jefferson Lab. By observing the dependence of the form factor ratio as a function of Q2 over 0.05–0.09 GeV2, the dependence of the radii extraction on the shape of the form factors is minimized. As a result, we anticipate the uncertainty of the extracted charge radii difference to be 0.03 fm, a reduction of 70% from the current measurement. Using precise measurements of the 3He charge radius from isotopic shift or μHe measurements [2–4], we can deduce the absolute 3H charge radius. The results will provide a direct comparison to recent calculations of the charge radii.

  4. 5-Amino-1H-1,2,4-triazol-4-ium-3-carboxylate hemihydrate

    José A. Fernandes

    2011-08-01

    Full Text Available The asymmetric unit of the title compound, C3H4N4O2·0.5H2O, comprises two whole molecules of 5-amino-1H-1,2,4-triazole-3-carboxylic acid in its zwitterionic form (proton transfer occurs from the carboxylic acid group to the N heteroatom at position 1, plus one water molecule of crystallization. The organic moieties are disposed into supramolecular layers linked by N—H...O and N—H...N hydrogen bonds parallel to the bc plane. Additional O—H...O and N—H...O hydrogen bonds involving the water molecules and the organic molecules lead to the formation of double-deck supramolecular arrangements which are interconnected along the a axis via π–π stacking [centroid–centroid distance = 3.507 (3 Å].

  5. Synthesis of new 1H-1,2,3-triazole-1,4-naphthoquinones

    Wagner O. Valença

    2012-06-01

    Full Text Available In this work, were synthesized new 1H-1,2,3-triazole-1,4-naphthoquinones via 1,3-dipolar cycloaddition reaction using CuI/acetonitrile without addition of base or ligand. The compounds (3a-i were obtained in moderate-to-good yields 45-92%. To prepare (3d, we obtain a mixture of (3d and (4 in a ratio 3:1, that it was difficult to separate. The low yield for the compound (3f can be also justified based in the formation of aminonaphthoquinone (4. The acetylation of (3h and (3i afforded the compounds (5 and (6 in 77% and 35% of yields, respectively. The low yield of (6 was due to formation of 35 % of the elimination product (7.

  6. Bindings of /sup 3/H-prazosin and /sup 3/H-yohimbine to alpha adrenoceptors in the guinea-pig stomach

    Taniguchi, T.; Nishikawa, H.

    1988-01-01

    Alpha adrenoceptor subtypes have been investigated by radioligand binding study in guinea-pig stomach using /sup 3/H-prazosin and /sup 3/H-yohimbine. The specific /sup 3/H-prazosin binding to guinea-pig stomach was saturable and of high affinity with a Bmax of 33 fmol/mg protein. Specific /sup 3/H-yohimbine binding to the tissue was also saturable and of high affinity with a Bmax of 150 fmol/mg protein. Adrenergic drugs competed for /sup 3/H-prazosin binding in order of prazosin > phentolamine > methoxamine > norepinephrine > clonidine > epinephrine > yohimbine. These drugs competed for /sup 3/H-yohimbine binding in order of yohimbine > phentolamine > clonidine > epinephrine > norepinephrine > prazosin > methoxamine. They also examined whether dopamine receptors exist in guinea-pig stomach, using radioligand binding study. Specific binding of /sup 3/H-spiperone, /sup 3/H-apomorphine, /sup 3/H-dopamine and /sup 3/H-domperidone was not detectable in the stomach. Dopaminergic drugs such as dopamine, haloperidol, domperidone and sulpiride competed for /sup 3/H-prazosin binding in order of haloperidol > domperidone > dopamine > sulpiride. Metoclopramide, sulpiride and dopamine competed for /sup 3/H-yohimbine binding in order of metoclopramide > sulpiride > dopamine.

  7. Preparation of (10R,S)-[10-3H] juvenile hormone III and (10R,S, 11S,R)-[10-3H] juvenile hormone O; conversion of [10-3H] juvenile hormone III to methyl (2E,6E)-[10-3H] farnesoate and (2E,6E)-[10-3H] farnesol

    Samples of racemic [10-3H]juvenile hormone III (methyl (2E,6E)-10,11 epoxy-3,7,11-trimethyl-2,6-dodecadienoate) and [10-3H]juvenile hormone 0 (methyl (2E,6E, 10cis)-3,7-diethyl-10,11-epoxy-11-methyl-2, 6-tridecadienoate) were prepared by NaB3H4 reduction of the corresponding 11-chloro-10-oxo ('chloroketone') precursors to their respective [10-3H] chlorohydrins, followed by treatment of the latter with potassium carbonate in methanol. [10-3H] Juvenile hormone III was converted to methyl [10-3H]farnesoate (methyl (2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrienoate) by reduction with sodium iodide and zinc in acetic acid-sodium acetate. Further reduction of methyl [10-3H]farnesoate with diisobutyl aluminum hydride afforded a sample of [10-3H]farnesol ((2E, 6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-o1). (author)

  8. Determination of relative natural isotopic abundance of 2H using NMR spectroscopy and application in food analysis

    The basic relations are defined for determining the content of deuterium in compound CXHP. Hydrogen atoms 1H and 2H are distributed among the individual diastereotopic points in the molecule which is either monodeuterized or non deuterized. The SNIF-NMR parameter is derived from these assumptions. Procedures are presented for preparing samples for NMR experiments. For measuring NMR spectra of 2H the effects are considered of relaxation times and the total time of measurement. Relaxation times of deuterium in small molecules are of the order of 1 second. The possibilities are shown of using 2H NMR spectroscopy for the study of deuterium transfer during chemical and biochemical reactions, for the determination of isotope purity, the determination of the origin of the sample and for the surveillance of technological processes. Examples of the applications are given. (E.S.). 3 figs., 8 tabs., 42 refs

  9. Using 14C and 3H to understand groundwater flow and recharge in an aquifer window

    Atkinson, A. P.; Cartwright, I.; Gilfedder, B. S.; Cendón, D. I.; Unland, N. P.; Hofmann, H.

    2014-12-01

    Knowledge of groundwater residence times and recharge locations is vital to the sustainable management of groundwater resources. Here we investigate groundwater residence times and patterns of recharge in the Gellibrand Valley, southeast Australia, where outcropping aquifer sediments of the Eastern View Formation form an "aquifer window" that may receive diffuse recharge from rainfall and recharge from the Gellibrand River. To determine recharge patterns and groundwater flow paths, environmental isotopes (3H, 14C, δ13C, δ18O, δ2H) are used in conjunction with groundwater geochemistry and continuous monitoring of groundwater elevation and electrical conductivity. The water table fluctuates by 0.9 to 3.7 m annually, implying recharge rates of 90 and 372 mm yr-1. However, residence times of shallow (11 to 29 m) groundwater determined by 14C are between 100 and 10 000 years, 3H activities are negligible in most of the groundwater, and groundwater electrical conductivity remains constant over the period of study. Deeper groundwater with older 14C ages has lower δ18O values than younger, shallower groundwater, which is consistent with it being derived from greater altitudes. The combined geochemistry data indicate that local recharge from precipitation within the valley occurs through the aquifer window, however much of the groundwater in the Gellibrand Valley predominantly originates from the regional recharge zone, the Barongarook High. The Gellibrand Valley is a regional discharge zone with upward head gradients that limits local recharge to the upper 10 m of the aquifer. Additionally, the groundwater head gradients adjacent to the Gellibrand River are generally upwards, implying that it does not recharge the surrounding groundwater and has limited bank storage. 14C ages and Cl concentrations are well correlated and Cl concentrations may be used to provide a first-order estimate of groundwater residence times. Progressively lower chloride concentrations from 10

  10. An observational investigation of the identity of B11244 (l-C3H+/C3H-)

    Pety et al. have reported the detection of eight transitions of a closed-shell, linear molecule (B11244) in observations toward the Horsehead photodissociation region (PDR), which they attribute to the l-C3H+ cation. Recent high-level ab initio calculations have called this assignment into question; the anionic C3H– molecule has been suggested as a more likely candidate. Here, we examine observations of the Horsehead PDR, Sgr B2(N), TMC-1, and IRC+10216 in the context of both l-C3H+ and C3H–. We find no observational evidence of Ka = 1 lines, which should be present were the carrier indeed C3H–. Additionally, we find a strong anticorrelation between the presence of known molecular anions and B11244 in these regions. Finally, we discuss the formation and destruction chemistry of C3H– in the context of the physical conditions in the regions. Based on these results, we conclude there is little evidence to support the claim that the carrier is C3H–.

  11. Analysis of intracranial cystic disease on 1H MR spectroscopy

    Objective: To analyze the features of intracrayze the features of intracranial cystic diseases on 1H MRS, and to evaluate the applicable value of 1H MRS. Methods: Fifty-two patients were examinated by single voxel 1H MRS, included I-II graded astrocytomas (n=8), glioblastomas (n=9), metastasis (n=13), brain abscesses (n=10), epidermoids (n=4), anachnoid cysts (n=5), brain Cysticerciasis (n=3). Results: (1) There was only Lac in I-II graded astrocytomas. But in glioblastomas, as were as all showed Lac, 4 cases showed low Cho and NAA and 2 cases Lip. (2) In 13 metastasis patients, 7 cases only presented Lac, 6 cases showed Cho, 3 cases showed low NAA and 6 ones Lip. (3) In brain abscesses, all showed Lac, 9 cases displayed AA, 6 cases showed Ace, 5 cases appeared Suc and Ala, 2 eases had Lip. (4) Four eases of epidermoid showed Lac, one showed Lip. In 4 arachnoid cysts, 2 cases had low Lac, one showed Lip. Three cases of cysticercosis showed Lac, Ace, Suc, Ala and no AA, Cho, NAA. Conclusion: Lac is the most common resonance peak on 1H MRS in intracranial cystic diseases and for no diagnostic specificity. AA combined Ace, Suc, and Ala are highly specificity for brain abscess. Ace, Suc and Ala appearance cues the the possible existence of cysticercosis. 1H MRS is helpful for the qualitative diagnosis of intracranial disease. (authors)

  12. Design and syntheses of hybrid metal-organic materials based on K3[M(C2O4)3]·3H2O [M(III)=Fe, Al, Cr] metallotectons

    Sun, Yayong; Zong, Yingxia; Ma, Haoran; Zhang, Ao; Liu, Kang; Wang, Debao; Wang, Wenqiang; Wang, Lei

    2016-05-01

    By using K3[M(C2O4)3]·3H2O [M(III)=Fe, Al, Cr] (C2O42-=oxalate) metallotectons as the starting material, we have synthesized eight novel complexes with formulas [{Fe(C2O4)2(H2O)2}2]·(H-L1)2·H2O 1, [Fe(C2O4)Cl2]·(H2-L2)0.5·(L2)0.5·H2O 2, [{Fe(C2O4)1.5Cl2}2]·(H-L3)43, [Fe2(C2O4)Cl8]·(H2-L4)2·2H2O 4, K[Al(C2O4)3]·(H2-L5)·2H2O 5, K[Al(C2O4)3]·(H-L6)2·2H2O 6, K[Cr(C2O4)3]·2H2O 7, Na[Fe(C2O4)3]·(H-L6)2·2H2O 8 (with L1=4-dimethylaminopyridine, L2=2,3,5,6-tetramethylpyrazine, L3=2-aminobenzimidazole, L4=1,4-bis-(1H-imidazol-1-yl)benzene, L5=1,4-bis((2-methylimidazol-1-yl)methyl)benzene, L6=2-methylbenzimidazole). Their structures have been determined by single-crystal X-ray diffraction analyses, elemental analyses, IR spectra and thermogravimetric analyses. Compound 3 is a 2D H-bonded supramolecular architecture. Others are 3D supramolecular structures. Compound 1 shows a [Fe(C2O4)2(H2O)2]- unit and 3D antionic H-bonded framework. Compound 2 features a [Fe(C2O4)Cl2]- anion and 1D iron-oxalate-iron chain. Compound 3 features a [Fe2(C2O4)3Cl4]4- unit. Compound 4 features distinct [Fe2(C2O4)Cl8]4- units, which are mutual linked by water molecules to generated a 2D H-bonded network. Compound 5 features infinite ladder-like chains constructed by [Al(C2O4)3]3- units and K+ cations. The 1D chains are further extended into 3D antionic H-bonded framework through O-H···O H-bonds. Compounds 6-8 show 2D [KAl(C2O4)3]2- layer, [KCr(C2O4)3]2- layer and [NaFe(C2O4)3]2- layer, respectively.

  13. Photodisintegration of 3H in a three dimensional Faddeev approach

    An interaction of a photon with 3H nuclei is investigated based on a three dimensional Faddeev approach. In this approach The three-nucleon Faddeev equations with two-nucleon interactions are formulated with consideration of the magnitudes of the vector Jacobi momenta and the angle between them with the inclusion of the spin-isospin quantum numbers, without employing a partial wave decomposition. In this calculation the two body t matrices and triton wave function with nd scattering are calculated in the three dimensional approach using AV18 potential. The standard single nucleon current and π-and ρ-like two-body currents have been used which fulfill the current continuity equation together with the corresponding parts of the AV18 potential. Finally the calculated observables are compared with the results of partial wave one and the experimental data.

  14. Autoradiographic studies of oleilanilide-3H distribution in rat tissues

    In this work the possibility that oleilanilides are involved in the pathgenesis of ''toxic syndrome'' is studied. Oleilanilide-3H labelled in the anilidi aromatic ring has been used to determine the distribution, localization and incorporation of that compound in several tissues of rats. Liquid scintillation counting for quantitative evaluation of the total radioactivity accumulated in the tissues, as well as autoradiographic techniques have been employed as analytical procedures. Results obtained from measurement of total radioactivity have shown accumulation of oleilanilide or its metabolites in all the studied tissues, mainly in the liver. No specific radioactivity localization has been detected by autoradiographic techniques, being the labelled molecules distributed in cytaplasm and cell interstice. (Author)

  15. Plasmid DNA labelled with 14C or 3H

    Plasmid DNA labelled with 14C or 3H in thymine was isolated from the thymine-dependent strain of Escherichia coli 15 SPT bacteria. The specific activity of the plasmid DNA preparations lay in the range from 0.5 to 20 MBq/mg, their relative molecular weight was 1.7 x 106 dalton. Molecular weight, preparation purity, and the degree of damage of the plasmid DNA molecules were examined by UV absorption spectroscopy, by gel electrophoresis, and by electron micrography. The quality of the [thymine-2-14C] plasmid DNA was verified in a diagnostic test for the determination of the anti-dsDNA bonding activity in human serum. (author). 1 tab., 5 figs., 30 refs

  16. Molecular characterization of barley 3H semi-dwarf genes.

    Haobing Li

    Full Text Available The barley chromosome 3H accommodates many semi-dwarfing genes. To characterize these genes, the two-rowed semi-dwarf Chinese barley landrace 'TX9425' was crossed with the Australian barley variety 'Franklin' to generate a doubled haploid (DH population, and major QTLs controlling plant height have been identified in our previous study. The major QTL derived from 'TX9425' was targeted to investigate the allelism of the semi-dwarf gene uzu in barley. Twelve sets of near-isogenic lines and a large NILF2 fine mapping population segregating only for the dwarfing gene from 'TX9425' were developed. The semi-dwarfing gene in 'TX9425' was located within a 2.8 cM region close to the centromere on chromosome 3H by fine mapping. Molecular cloning and sequence analyses showed that the 'TX9425'-derived allele contained a single nucleotide substitution from A to G at position 2612 of the HvBRI1 gene. This was apparently the same mutation as that reported in six-rowed uzu barley. Markers co-segregating with the QTL were developed from the sequence of the HvBRI1 gene and were validated in the 'TX9425'/'Franklin' DH population. The other major dwarfing QTL derived from the Franklin variety was distally located on chromosome 3HL and co-segregated with the sdw1 diagnostic marker hv20ox2. A third dwarfing gene, expressed only in winter-sown trials, was identified and located on chromosome 3HS. The effects and interactions of these dwarfing genes under different growing conditions are discussed. These results improve our understanding of the genetic mechanisms controlling semi-dwarf stature in barley and provide diagnostic markers for the selection of semi-dwarfness in barley breeding programs.

  17. The enantiospecific synthesis of [5-2H]-5-epi-shikimic acid and of (6R) [6-2H]-, (6S) [6-2H]- and [6-2H2] shikimic acid

    The enantioselective synthesis of [5-2H]-5-epi-shikimic acid starting from commercially available L-shikimic acid has been accomplished in this work. The introduction of the stable isotope was facilitated by an enzymic reduction of a ketone. An interesting stereospecific enolisation was also observed during this reaction resulting in partial deuteration of the 6-equatorial position. In addition, the enantioselective syntheses of methyl (6R) [6-2H]-, and (6S) [6-2H] shikimate are described. The procedure is an adaptation of a reported enantiospecific synthesis of shikimic acid, with the inclusion of an enzymic reduction step. (author)

  18. SMA Observations of W3(OH) Complex: Physical and Chemical Differentiation between W3(H$_2$O) and W3(OH)

    Qin, Sheng-Li; Wu, Jingwen; Wu, Yuefang; Liu, Tie; Liu, Ying; Sánchez-Monge, Álvaro

    2015-01-01

    We report on the Submillimeter Array (SMA) observations of molecular lines at 270 GHz toward W3(OH) and W3(H$_2$O) complex. Although previous observations already resolved the W3(H$_2$O) into two or three sub-components, the physical and chemical properties of the two sources are not well constrained. Our SMA observations clearly resolved W3(OH) and W3(H$_2$O) continuum cores. Taking the advantage of the line fitting tool XCLASS, we identified and modeled a rich molecular spectrum in this complex, including multiple CH$_3$CN and CH$_3$OH transitions in both cores. HDO, C$_2$H$_5$CN, O$^{13}$CS, and vibrationally excited lines of HCN, CH$_3$CN, and CH$_3$OCHO were only detected in W3(H$_2$O). We calculate gas temperatures and column densities for both cores. The results show that W3(H$_{2}$O) has higher gas temperatures, and larger column densities than W3(OH) as previously observed, suggesting physical and chemical differences between the two cores. We compare the molecular abundances in W3(H$_2$O) to those i...

  19. The H+3 + H2 isotopic system. Origin of deuterium astrochemistry

    Dense cold molecular clouds reckoned to be stellar nurseries are the scene of an extreme molecular deuteration. Despite the cosmic D/H ratio of ∝10-5, molecular species in prestellar cores are observed to contain nearly as much deuterium as hydrogen. This astonishing deuterium enrichment promoted by low temperatures is the work of H+3. It is the key species which unlocks the deuterium from its HD reservoir via reactions like H+3+HD ↔ H2D++H2 and drags it further to other species in successive reactions. For this reason, the H+3+H2 isotopic system is outstandingly critical for the astrochemistry of cold environments. However, its understanding is yet incomplete and insufficient. This thesis thus focuses on the H+3+H2 isotopic system from a theoretical, experimental and astronomical point of view giving a particular look into the role of nuclear spins. As a first step, the stringent nuclear spin selection rules in associative, dissociative and reactive collisions are investigated. This purely theoretical study zooms into the details of the nuclear spin wavefunctions and shows that their permutation symmetry representation is necessary and sufficient, contrary to their angular momentum representation. Additionally, a new deterministic interpretation of nuclear spins in chemical reactions is proposed. Based on these considerations, a complete set of state-to-state rate coefficients for all H+3 + H2 isotopic variants is calculated using a microcanonical model leaned on phase space theory. An experimental study is conducted in parallel with a 22-pole ion trap apparatus in order to inspect the influences of temperature and H2 ortho-to-para ratio. The good overall agreement between experimental and theoretical results supports the validity and utility of the calculated set of rate coefficients. Furthermore, the potentiality of the 22-pole ion trap apparatus is explored via the Laser Induced Reaction (LIR) technique applied to our system of interest. High resolution

  20. Diaqua(5-methyl-1H-pyrazole-3-carboxylato(4-nitrobenzoatocopper(II

    Shan-shan Zhang

    2009-02-01

    Full Text Available In the title complex, [Cu(C7H4NO4(C5H5N2O2(H2O2], the CuII ion is coordinated in a slightly distorted square-pyramidal enviroment. The basal plane is formed by an N atom and an O atom from a 5-methyl-1H-pyrazole-3-carboxylate ligand and by two O atoms from two water ligands. The apical position is occupied by a carboxylate O atom from a 4-nitrobenzoate ligand. In the crystal structure, intermolecular O—H...O and N—H...O hydrogen bonds link complex moleclues, forming extended chains parallel to the a axis.

  1. 5-Ureido-3,3-diphenyl-3H-naphtho[2,1-b]pyrans: Photoswitchable self-assembling architectures

    Sallenave, X.; S. Delbaere; S. Ahmed; Vermeersch, G.; Pozzo, J. L.

    2004-01-01

    5-Ureido-3,3-diphenyl-3H-naphtho[2,1-b]pyrans have been synthesized and their photochromic properties have been quantified using UV-Visible spectroscopy. The urea pattern is responsive for the selfassembling properties under both colourless and coloured forms whereas the corresponding amino derivatives do not show any aggregative properties. The geometries of the different states have been assigned using 1H and 19F NMR spectroscopies, and thereafter their respective kind of aggregates could b...

  2. 3,4-Methylenedioxyamphetamine (MDA) analogues exhibit differential effects on synaptosomal release of 3H-dopamine and 3H-5-hydroxytryptamine

    McKenna, D.J.; Guan, X.M.; Shulgin, A.T. (Department of Neurology Neurological Sciences, Stanford University Medical Center, CA (USA))

    1991-03-01

    The effect of various analogues of the neurotoxic amphetamine derivative, MDA (3,4-methylenedioxyamphetamine) on carrier-mediated, calcium-independent release of 3H-5-HT and 3H-DA from rat brain synaptosomes was investigated. Both enantiomers of the neurotoxic analogues MDA and MDMA (3,4-methylenedioxymethamphetamine) induce synaptosomal release of 3H-5-HT and 3H-DA in vitro. The release of 3H-5-HT induced by MDMA is partially blocked by 10(-6) M fluoxetine. The (+) enantiomers of both MDA and MDMA are more potent than the (-) enantiomers as releasers of both 3H-5-HT and 3H-DA. Eleven analogues, differing from MDA with respect to the nature and number of ring and/or side chain substituents, also show some activity in the release experiments, and are more potent as releasers of 3H-5-HT than of 3H-DA. The amphetamine derivatives {plus minus}fenfluramine, {plus minus}norfenfluramine, {plus minus}MDE, {plus minus}PCA, and d-methamphetamine are all potent releasers of 3H-5-HT and show varying degrees of activity as 3H-DA releasers. The hallucinogen DOM does not cause significant release of either 3H-monoamine. Possible long-term serotonergic neurotoxicity was assessed by quantifying the density of 5-HT uptake sites in rats treated with multiple doses of selected analogues using 3H-paroxetine to label 5-HT uptake sites. In the neurotoxicity study of the compounds investigated, only (+)MDA caused a significant loss of 5-HT uptake sites in comparison to saline-treated controls. These results are discussed in terms of the apparent structure-activity properties affecting 3H-monoamine release and their possible relevance to neurotoxicity in this series of MDA congeners.

  3. 3,4-Methylenedioxyamphetamine (MDA) analogues exhibit differential effects on synaptosomal release of 3H-dopamine and 3H-5-hydroxytryptamine.

    McKenna, D J; Guan, X M; Shulgin, A T

    1991-03-01

    The effect of various analogues of the neurotoxic amphetamine derivative, MDA (3,4-methylenedioxyamphetamine) on carrier-mediated, calcium-independent release of 3H-5-HT and 3H-DA from rat brain synaptosomes was investigated. Both enantiomers of the neurotoxic analogues MDA and MDMA (3,4-methylenedioxymethamphetamine) induce synaptosomal release of 3H-5-HT and 3H-DA in vitro. The release of 3H-5-HT induced by MDMA is partially blocked by 10(-6) M fluoxetine. The (+) enantiomers of both MDA and MDMA are more potent than the (-) enantiomers as releasers of both 3H-5-HT and 3H-DA. Eleven analogues, differing from MDA with respect to the nature and number of ring and/or side chain substituents, also show some activity in the release experiments, and are more potent as releasers of 3H-5-HT than of 3H-DA. The amphetamine derivatives (+/-)fenfluramine, (+/-)norfenfluramine, (+/-)MDE, (+/-)PCA, and d-methamphetamine are all potent releasers of 3H-5-HT and show varying degrees of activity as 3H-DA releasers. The hallucinogen DOM does not cause significant release of either 3H-monoamine. Possible long-term serotonergic neurotoxicity was assessed by quantifying the density of 5-HT uptake sites in rats treated with multiple doses of selected analogues using 3H-paroxetine to label 5-HT uptake sites. In the neurotoxicity study of the compounds investigated, only (+)MDA caused a significant loss of 5-HT uptake sites in comparison to saline-treated controls. These results are discussed in terms of the apparent structure-activity properties affecting 3H-monoamine release and their possible relevance to neurotoxicity in this series of MDA congeners. PMID:1829838

  4. Selective labeling of serotonin uptake sites in rat brain by (/sup 3/H)citalopram contrasted to labeling of multiple sites by (/sup 3/H)imipramine

    D' Amato, R.J.; Largent, B.L.; Snowman, A.M.; Snyder, S.H.

    1987-07-01

    Citalopram is a potent and selective inhibitor of neuronal serotonin uptake. In rat brain membranes (/sup 3/H)citalopram demonstrates saturable and reversible binding with a KD of 0.8 nM and a maximal number of binding sites (Bmax) of 570 fmol/mg of protein. The drug specificity for (/sup 3/H)citalopram binding and synaptosomal serotonin uptake are closely correlated. Inhibition of (/sup 3/H)citalopram binding by both serotonin and imipramine is consistent with a competitive interaction in both equilibrium and kinetic analyses. The autoradiographic pattern of (/sup 3/H)citalopram binding sites closely resembles the distribution of serotonin. By contrast, detailed equilibrium-saturation analysis of (/sup 3/H)imipramine binding reveals two binding components, i.e., high affinity (KD = 9 nM, Bmax = 420 fmol/mg of protein) and low affinity (KD = 553 nM, Bmax = 8560 fmol/mg of protein) sites. Specific (/sup 3/H)imipramine binding, defined as the binding inhibited by 100 microM desipramine, is displaced only partially by serotonin. Various studies reveal that the serotonin-sensitive portion of binding corresponds to the high affinity sites of (/sup 3/H)imipramine binding whereas the serotonin-insensitive binding corresponds to the low affinity sites. Lesioning of serotonin neurons with p-chloroamphetamine causes a large decrease in (/sup 3/H)citalopram and serotonin-sensitive (/sup 3/H)imipramine binding with only a small effect on serotonin-insensitive (/sup 3/H)imipramine binding. The dissociation rate of (/sup 3/H)imipramine or (/sup 3/H)citalopram is not altered by citalopram, imipramine or serotonin up to concentrations of 10 microM. The regional distribution of serotonin sensitive (/sup 3/H)imipramine high affinity binding sites closely resembles that of (/sup 3/H)citalopram binding.

  5. Synthesis, characterization and biological activity of 2-methyl-3-aminoquinazolin-4(3H)-ones Schiff bases

    The 3-amino-2-methyl quinazoline/6-bromo-2-methyl quinazoline-4(3H)-ones, 2a,b, on treatment with 2,3-indolinedione in the presence of traces of glacial acetic acid yielded 3-{(2'-oxo-1',2'-dihydroindole-3'-ylidene)amino}-2-methylquinazolin/6-bromo -2-methylquinazolin-4-(3H)- ones, 3a,b, which on condensation with various secondary amines and formaldehyde in ethanol afforded title compounds 3-{(1'-alkyl/arylaminomethyl-2'-oxo-1',2'-dihydroindole-3'-ylidene) amino}-2-methyl-6-quinazolin-4-(3H)-ones, 4a1-6 and 4b1-6. C, H, N analysis, infrared spectroscopy, 1H NMR, and mass spectroscopy allowed the identification of the synthesized compounds, which were investigated for their antimicrobial, analgesic, anti-inflammatory and antihelmintic activities. The results of the biological activities revealed that the compounds 4a3, 4a4 and 4b6 exhibited significant analgesic and anti-inflammatory activities. Compounds 4b5 and 4b6 showed antihelmintic activity when tested against Pheretima posthuma. (author)

  6. Synthesis and antimicrobial activities of 1-(3-benzyl-4-oxo-3H-quinazolin-2-yl-4-(substitutedthiosemicarbazide derivatives

    Alagarsamy Veerachamy

    2015-01-01

    Full Text Available A series of 1-(3-benzyl-4-oxo-3H-quinazolin-2-yl-4-(substituted thiosemicarbazides (AS1-AS10 were obtained by the reaction of 2-hydrazino- 3-benzyl quinazolin-4(3H-one (6 with different dithiocarbamic acid methyl ester derivatives. The key intermediate 3-benzyl-2-thioxo-2,3-dihydro-1Hquinazolin-4-one (4 was obtained by reacting benzyl amine (1 with carbon disulphide and sodium hydroxide in dimethyl sulphoxide to give sodium dithiocarbamate, which was methylated with dimethyl sulfate to yield the dithiocarbamic acid methyl ester (2 and condensed with methyl anthranilate (3 in ethanol yielded the desired compound (4 via the thiourea intermediate. The SH group of compound (4 was methylated for the favorable nucleophilic displacement reaction with hydrazine hydrate, which afford 2-hydrazino-3- benzyl-3H-quinazolin-4-one (6. The IR, 1H, and 13C NMR spectrum of these compounds showed the presence of peaks due to thiosemicarbazides, carbonyl (C=O, NH and aryl groups. The quinazolin-4-one moiety molecular ion peaks (m/z 144 were observed all the mass spectrum of compounds (AS1-AS10. Elemental (C, H, N analysis satisfactorily confirmed purity of the synthesized compounds and elemental composition. All synthesized compounds were also screened for their antimicrobial activity against selective gram positive and gram negative by agar dilution method. In the present study compounds AS8 and AS9 were emerged as the most active compounds of the series.

  7. 脑胶质瘤的1H MRS

    杨桂芬; 田伟

    2005-01-01

    活体质子磁共振波谱(proton magnetic resonance spectroscopy,1H MRS)由于能够无创性检测肿瘤组织及正常表观组织代谢物的变化,目前在胶质瘤的分级、诊断、范围确定及鉴别诊断中有积极的应用价值。本文主要介绍1H MRS在胶质瘤中的研究现状。

  8. Localized double-quantum-filtered 1H NMR spectroscopy

    Thomas, M. A.; Hetherington, H. P.; Meyerhoff, D. J.; Twieg, D. B.

    The image-guided in vivo spectroscopic (ISIS) pulse sequence has been combined with a double-quantum-filter scheme in order to obtain localized and water-suppressed 1H NMR spectra of J-coupled metabolites. The coherence-transfer efficiency associated with the DQ filter for AX and A 3X spin systems is described. Phantom results of carnosine, alanine, and ethanol in aqueous solution are presented. For comparison, the 1H NMR spectrum of alanine in aqueous solution with the binomial (1331, 2662) spin-echo sequence is also shown.

  9. Synthesis of c-C3H2 in interstellar clouds

    The synthesis of c-C3H2 in interstellar clouds is exmained. It is argued that the reaction of C3H(+) with H2, which generates cyclic and linear isomers of C3H(3+), and dissociation recombination of these isomers produces c-C3H2 in interstellar clouds. Various ion-molecule reactions that could generate C3H(3+) in interstellar clouds are investigated. 20 references

  10. [6-chloro-3-pyridylmethyl-3H]neonicotinoids as high-affinity radioligands for the nicotinic acetylcholine receptor: preparation using NaB3H4 and LiB3H4

    NaB3H4 and LiB3H4 at 78% and 97% isotopic enrichments, respectively, were used in the synthesis of 3H-labeled 1-(6-chloro-3-pyridyl)-methyl-2-nitromethyleneimidazolidine (CH-IMI) and N'-[(6-chloro-3-pyridyl)methyl]-n''-cyano-n'-methylacetamidine (acetamiprid) (two very potent insecticides) and of 1-(6-chloro-3-pyridyl)methyl-2-iminoimidazolidine (desnitro-IMI) (a metabolite of the commercial insecticides imidacloprid). 6-Chloronicotinoyl chloride was treated with either NaB3H4 in methanol or LiB3H4 in tetrahydrofuran and the resulting alcohol transformed to 2-chloro-5-chloromethylpyridine, which was then coupled to N-cyano-N'-methylacetamidine to give [3H] acetamiprid (45 Ci/mmol). 2-Chloro-5-chloro[3H]methylpyridine was also reacted with ethylenediamine and the product was either refluxed in absolute ethanol with 1,1-bis(methylthio)-2-nitro-ethylene to provide [3H]CH-IMI or reacted in toluene with a solution of cyanogen bromide to produce [3H] desnitro-IMI (each 55 Ci/mmol. (author)

  11. Theoretical Studies on N2H+O Reaction

    L(U) Ying-wen; L(U) Wen-cai; SU Zhong-min

    2008-01-01

    The N2H+O potential energy profile was studied at the CCSD(T)/6-311G++(dfp)//MP2/6-311G(d,p) level.Reactions associated with four intermediates(cis-HNNO, trans-HNNO, NNHO, and NNOH) were investigated. The results indicate that N2H+O reaction toward H+N2O is more favored than that toward N2+OH, consistent with previous experimental studies. The pathways for the two reactions are found to go through cis-HNNO, transition state, and finally to the products. The N2H+O→NH+NO reaction was studied in detail. Product NO in such a reaction is likely to occur via cis-HNNO, followed by trans-HNNO, and finally dissociates into NH+NO. These results suggest that N2H+O→NH+NO is an important channel in NO production.

  12. Synthesis of 1-aryl-3-(3,4-dihydro-2H-chromen-5-yl)ureas as TNF-α inhibitors

    2007-01-01

    A new series of compounds, 1-aryl-3-(3,4-dihydro-2H-chromen-5-yl) ureas, have been synthesized and their structures were confirmed by FAB-MS and 1H NMR. The preliminary pharmacological screening showed that these compounds inhibited TNF-αproduction in lipopolysaccharide (LPS)-stimulated THP-1 cells.

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

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

    2009-03-01

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

  14. Preparation and synthetic applications of aryl tetraflates (ArOSO2CF2CF2H).

    Rostovtsev, Vsevolod V; Bryman, Lois M; Junk, Christopher P; Harmer, Mark A; Carcani, Liane G

    2008-01-18

    We have recently developed an improved synthetic route to 1,1,2,2-tetrafluoroethanesulfonic acid (HCF2CF2SO3H, TFESA) and explored the applications of this newly available superacid in catalysis. Low volatility, ease of handling, and a convenient 1H NMR handle make this acid an attractive alternative to triflic acid. TFESA can also be converted to several of its derivatives: anhydride, sulfonyl chloride, and sulfonyl fluoride, which provide a good entry point for the synthesis of aryl sulfonates. We prepared several aryl esters of 1,1,2,2-tetrafluoroethanesulfonic acid (aryl tetraflates) and showed that they can be used in a number of palladium-catalyzed coupling reactions (Suzuki, Heck, and Buchwald-Hartwig couplings). While the reactivity of tetraflates lies between that of triflates and chlorides, tetraflates appear to be more thermally stable. Additionally, the presence of a hydrogen atom in the tetraflate group facilitates monitoring of reactions and characterization of derivatives. PMID:18085791

  15. Enhancement of radiation effect by Ginkgo biloba extract in C3H mouse fibrosarcoma

    Background and purpose: Ginkgo biloba leaf extract (GBE) is known to increase peripheral blood circulation. The hypothesis that GBE may be able to enhance radiosensitivity of tumor by improving tumor blood flow and thus decreasing hypoxic fraction was tested. Materials and methods: Fibrosarcoma (FSaII) growing in C3H mouse leg muscle was used as a tumor model. GBE was given i.p. 1 h before irradiation with or without priming dose given 1 day earlier. Effect on tumor and normal tissue radiation reaction was investigated. Results: Tumor growth delay by radiation was more elongated after two doses (1-day interval) of GBE than after a single dose. Radiation dose for 3-day tumor growth delay was decreased from 12.45 (10.97-13.93) Gy to 6.06 (3.89-8.22) Gy by two doses of GBE [enhancement ratio=2.06 (1.32-2.79)]. Hypoxic cell fraction was 10.6% (6.3-18.2%) for control, 7.2% (3.8-14.0%) after a single dose (P=0.18) and 2.7% (1.5-5.0%) after two doses (P<0.001). Radiation effect on normal tissue, estimated by acute skin reaction and jejunal crypt assay, was not affected by GBE. Conclusion: Ginkgo biloba extract enhances radiation effect on tumor without increasing acute normal tissue radiation damage in this model system probably by increasing tumor blood flow and further investigation for this possible radiosensitizer is needed

  16. C2H observations toward the Orion Bar

    Nagy, Z.; Ossenkopf, V.; Van der Tak, F. F. S.; Faure, A.; Makai, Z.; Bergin, E. A.

    2015-06-01

    Context. The ethynyl radical (C2H) is one of the first radicals to be detected in the interstellar medium. Its higher rotational transitions have recently become available with the Herschel Space Observatory. Aims: We aim to constrain the physical parameters of the C2H emitting gas toward the Orion Bar. Methods: We analyze the C2H line intensities measured toward the Orion Bar CO+ Peak and Herschel/HIFI maps of C2H, CH, and HCO+ and a NANTEN map of [Ci]. We interpret the observed C2H emission using the combination of Herschel/HIFI and NANTEN data with radiative transfer and PDR models. Results: Five rotational transitions of C2H (from N = 6-5 up to N = 10-9) have been detected in the HIFI frequency range toward the CO+ peak of the Orion Bar. Based on the five detected C2H transitions, a single component rotational diagram analysis gives a rotation temperature of ~64 K and a beam-averaged C2H column density of 4 × 1013 cm-2. The rotational diagram is also consistent with a two-component fit, resulting in rotation temperatures of 43 ± 0.2 K and 123 ± 21 K and in beam-averaged column densities of ~8.3 × 1013 cm-2 and ~2.3 × 1013 cm-2 for the three lower-N and for the three higher-N transitions, respectively. The measured five rotational transitions cannot be explained by any single parameter model. According to a non-LTE model, most of the C2H column density produces the lower-N C2H transitions and traces a warm (Tkin ~ 100-150 K) and dense (n(H2) ~ 105-106 cm-3) gas. A small fraction of the C2H column density is required to reproduce the intensity of the highest-N transitions (N = 9-8 and N = 10-9) originating in a high-density (n(H2) ~5 × 106 cm-3) hot (Tkin ~ 400 K) gas. The total beam-averaged C2H column density in the model is 1014 cm-2. A comparison of the spatial distribution of C2H to those of CH, HCO+, and [Ci] shows the best correlation with CH. Conclusions: Both the non-LTE radiative transfer model and a simple PDR model representing the Orion Bar

  17. Metabolite Characterization in Peritoneal Dialysis Effluent Using High-resolution 1H and 1H-13C NMR Spectroscopy

    Guleria, Anupam; Rawat, Atul; Khetrapal, C L; Prasad, Narayan; Kumar, Dinesh

    2014-01-01

    Metabolite analysis of peritoneal dialysis (PD) effluent may provide information regarding onset and progression of complications associated with prolonged PD therapy. In this context, the NMR detectable small metabolites of PD effluent samples were characterized using high resolution 1H and 1H-13C NMR spectroscopy. The various spectra were recorded (at 800 MHz proton frequency) on PD effluent samples obtained after 4 hour (intraperitoneal) dwell time from patients with end stage renal failure (ESRF) and continuing normally on PD therapy. Inspite of devastating spectral feature of PD effluent due to the presence of intense resonances from glucose and lactate, we were able to identify about 53 small endogenous metabolites (including many complex coupled spin systems) and more than 90 % of the total CH cross peaks of 1H-13C HSQC spectrum were identified specific to various metabolites of PD effluent. We foresee that the characteristic fingerprints of various metabolites of control PD effluent samples will be us...

  18. Infrared Assisted Production of 3,4-Dihydro-2(1H-pyridones in Solvent-Free Conditions

    René Miranda

    2011-04-01

    Full Text Available A green approach for the synthesis of a set of ten 4-aryl substituted-5-alcoxy carbonyl-6-methyl-3,4-dihydro-2(1H-pyridones using Meldrum’s acid has been devised, the absence of solvent and the activation with infrared irradiation in addition to a multicomponent protocol are the main reaction conditions. The transformations proceeded with moderated yields (50–75% with a reasonable reaction rate (3 h. It is worth noting that two novel molecules of the new class of the bis-3,4-dihydropyridones were also obtained. In addition, a comparison without the use of infrared irradiation was performed.

  19. Triaquabis(1H-imidazolebis[μ2-2-(oxaloaminobenzoato(3−]dicopper(IIcalcium(II heptahydrate

    Peng Zhang

    2008-02-01

    Full Text Available In the title heterotrinuclear coordination compound, [CaCu2(C9H4NO52(C3H4N22(H2O3]·7H2O, the Ca2+ cation is in a pentagonal–bipyramidal geometry and bridges two (1H-imidazole[2-(oxaloaminobenzoato(3−]copper(II units in its equatorial plane. Each CuII atom has a normal square-planar geometry. The molecule has approximate local (non-crystallographic mirror symmetry and 23 classical hydrogen bonds are found in the crystal structure.

  20. Thermal condition of open KBS.3H tunnel

    This report contains the temperature calculations of open KBS-3H type spent nuclear fuel repository, where the fuel canisters are disposed at horizontal position in horizontal tunnels according to the preliminary SKB (Swedish Nuclear Fuel and Waste Management Co) and Posiva plan. The objective of the study is to simulate the operation phase atmospheric conditions in open horizontal tunnels, where the KBS-3H type canister containers and distance blocks are installed. The analyses concern BWR type canisters. The analyses were made as heat conduction problem by taking into account radiation over gaps. A perforated steel plate surrounds a canister and bentonite. Heat transfer through a perforated plate and surrounding air gaps is a complicated three-dimensional heat transfer problem. To simplify the analysis, the gaps around a container and a distance block were taken into account by describing them by a homogenous layer having effective thermal properties. Convection due to natural circulation of humid air in horizontal gaps between the container and rock was not considered. Convection could reduce the temperature variation in the gap. On the other hand, the perforated steel plate has good conductivity and transfers quite well heat in horizontal gaps. Since the actual temperatures of disposal canisters depend in a complicated way on considered time and position, two extreme cases were studied to make the analyses easier. In the first extreme case an infinite queue of canisters are disposed simultaneously. This case overestimates temperatures, since the actual number of canisters is finite and they are not disposed simultaneously. In other extreme case only the first single canister and the first distance block are disposed. This case underestimates temperatures, since the actual number of canisters is greater than one and the canisters heat each other in later phase. The analysis showed that temperatures differ only a little from each other in the two extreme cases

  1. In vivo labeling of cocaine receptors with sup 3 H-(-) cocaine, sup 3 H-WIN 35,065-2 and sup 3 H-WIN 35,428

    Scheffel, U.; Boja, J.W.; Stathis, M.; Kuhar, M.J. (Johns Hopkins Medical Institutions, Baltimore, MD (United States))

    1990-02-26

    {sup 11}C-(-)cocaine (-COC) has recently been employed to image -COC binding sites in vivo using PET. Two analogs of -COC, WIN 35,065-2 (WIN-2) and WIN 35,428 (CFT), have been shown in vitro to exhibit higher affinity for the -COC receptor than -COC. The present study evaluates {sup 3}H-WIN-2 and {sup 3}H-CFT as in vivo receptor labels in mice with a view towards the use of these compounds as PET ligands for -COC receptors in the living human brain. {sup 3}H-labeled -COC, WIN-2 and CFT were injected i.v. into mice and their specific binding in the CNS determined. Peak striatal/cerebellar (S/C) ratios were reached at 5 minutes post injection with -COC (1.56), at 45 minutes with {sup 3}H-WIN-2 (3.30) and 60 minutes with {sup 3}H-CFT (4.0). The specificity of in vivo binding of {sup 3}H-WIN-2 and {sup 3}H-CFT was tested by pre-injection of various drugs. Binding of {sup 3}H-WIN-2 and {sup 3}H-CFT was dose-dependently blocked by cold WIN-2 and CFT, and by dopamine uptake site inhibitors (mazindol, GBR 12,909, nomifensine), but not by (+)COC, paroxetine and desipramine. The data indicate that {sup 3}H-WIN-2 and {sup 3}H-CFT exhibit improved in vivo binding (higher S/C ratios, longer retention time at the -COC receptor/dopamine transporter) compared to -COC and support their testing in PET studies.

  2. 1H NMR spectroscopy-based interventional metabolic phenotyping

    Lauridsen, Michael B; Bliddal, Henning; Christensen, Robin;

    2010-01-01

    1H NMR spectroscopy-based metabolic phenotyping was used to identify biomarkers in the plasma of patients with rheumatoid arthritis (RA). Forty-seven patients with RA (23 with active disease at baseline and 24 in remission) and 51 healthy subjects were evaluated during a one-year follow-up with...

  3. Main: 1H1Y [RPSD[Archive

    Full Text Available 1H1Y イネ Rice Oryza sativa L. D-Ribulose-5-Phosphate ... 3-Epimerase Oryza Sativa Molecule: D-Ribul ... ose-5-Phosphate ... 3-Epimerase; Chain: A, B; Engineered: Yes Isomeras ... e 5.1.3.1 (D-Ribulose-5-Phosphate ... 3-Epimerase) S.Jelakovic, G.E.Schulz S.Jelakovic, ...

  4. Main: 1H1Z [RPSD[Archive

    Full Text Available 1H1Z イネ Rice Oryza sativa L. D-Ribulose-5-Phosphate ... 3-Epimerase Oryza Sativa Molecule: D-Ribul ... ose-5-Phosphate ... 3-Epimerase; Chain: A, B; Engineered: Yes Isomeras ... e 5.1.3.1 (D-Ribulose-5-Phosphate ... 3-Epimerase) S.Jelakovic, G.E.Schulz S.Jelakovic, ...

  5. Liver Metabolite Concentrations Measured with 1H MR Spectroscopy

    Ouwerkerk, Ronald; PETTIGREW, RODERIC I.; Gharib, Ahmed M.

    2012-01-01

    In vivo measurement of liver choline concentrations in healthy humans is feasible, and even measurement of glycogen can be achieved in some patients at 3.0 T with point-resolved 1H MR spectroscopy by using navigator-guided synchronization to respiratory motion and state-of-the-art B0 field shimming techniques.

  6. Applications of 1H-NMR to Biodiesel Research

    Biodiesel is an alternative diesel fuel derived from vegetable oils, animal fats, or used cooking oils. It is produced by reacting these materials with an alcohol in the presence of a catalyst to give the corresponding mono-alkyl esters. 1H-NMR is a routine analytical method that has been used for...

  7. Co(III)-Carbene Radical Approach to Substituted 1H-Indenes.

    Das, Braja Gopal; Chirila, Andrei; Tromp, Moniek; Reek, Joost N H; Bruin, Bas de

    2016-07-20

    A new strategy for the catalytic synthesis of substituted 1H-indenes via metalloradical activation of o-cinnamyl N-tosyl hydrazones is presented, taking advantage of the intrinsic reactivity of a Co(III) carbene radical intermediate. The reaction uses readily available starting materials and is operationally simple, thus representing a practical method for the construction of functionalized 1H-indene derivatives. The cheap and easy to prepare low spin cobalt(II) complex [Co(II)(MeTAA)] (MeTAA = tetramethyltetraaza[14]annulene) proved to be the most active catalyst among those investigated, which demonstrates catalytic carbene radical reactivity for a nonporphyrin cobalt(II) complex, and for the first time catalytic activity of [Co(II)(MeTAA)] in general. The methodology has been successfully applied to a broad range of substrates, producing 1H-indenes in good to excellent yields. The metallo-radical catalyzed indene synthesis in this paper represents a unique example of a net (formal) intramolecular carbene insertion reaction into a vinylic C(sp(2))-H bond, made possible by a controlled radical ring-closure process of the carbene radical intermediate involved. The mechanism was investigated computationally, and the results were confirmed by a series of supporting experimental reactions. Density functional theory calculations reveal a stepwise process involving activation of the diazo compound leading to formation of a Co(III)-carbene radical, followed by radical ring-closure to produce an indanyl/benzyl radical intermediate. Subsequent indene product elimination involving a 1,2-hydrogen transfer step regenerates the catalyst. Trapping experiments using 2,2,6,6-tetra-methylpiperidine-1-oxyl (TEMPO) radical or dibenzoylperoxide (DBPO) confirm the involvement of cobalt(III) carbene radical intermediates. Electron paramagnetic resonance spectroscopic spin-trapping experiments using phenyl N-tert-butylnitrone (PBN) reveal the radical nature of the reaction. PMID

  8. Photobinding of 3H 8-methoxypsoralen to monkey intraocular tissues

    Young (less than 1 year) and old (greater than 15 years) Rhesus monkeys were utilized in this study in order to determine whether ultraviolet (UV) radiation at ambient levels induces psoralen photobinding in primate eyes (in particular the lens and retina). Unilateral aphakia or pseudophakia was induced surgically and the eyes were allowed to heal. The animals then were given a single intraperitoneal injection of 3H 8-methoxypsoralen (8-MOP) and immediately exposed to BLB lights (of measured radiation intensity at the corneal surface). The animals were killed at varying time periods (2-6 weeks), and the eyes were removed immediately. One-half of each cornea and lens was frozen for subsequent optical spectroscopy and the remaining ocular tissues were fixed for histopathologic studies and autoradiography. These data demonstrate that low level UV radiation (less than 0.4 mW/cm2) can cause 8-MOP photobinding to lens proteins and DNA and to aphakic, pseudophakic, and young phakic primate retinas. The older phakic primate lens serves as a protective UV filter and prevents psoralen photobinding within the retina. These data suggest that older aphakes and pseudophakes may require UV radiation protection to prevent direct as well as photosensitized retinal photodamage

  9. Monitoring of atmospheric 3H around Kakrapar Atomic Power Station

    Atmospheric tritium activity was measured regularly around Kakrapar Atomic Power Station (KAPS) since gaseous waste which contains tritium is being released through a 100 m high stack at KAPS site. Data collected shows a large variation of 3H concentration in air, fluctuating in the range of ≤0.2-19.9 Bq x m-3. Significantly, higher tritium levels were measured in samples at the site boundary (1.6 km) of KAPS compared to off-site locations. The atmospheric dilution factor was found to be in the range of 1.1 x 10-7 - 2.9 x 10-7 s x m-3. The scavenging ratio of KAPS site was found to be varying from 0.4 x 104 to 16.7 x 104 (Bq x m-3 rain water per Bq x m-3 air). The inhalation dose to a member of general public at different distances (1.6-30 km) from KAPS site was found to be 0.07 μSv x y-1. (author)

  10. Monitoring of atmospheric 3H around Narora Atomic Power Station

    Atmospheric tritium activity is measured regularly around Narora Atomic Power Station (NAPS) since gaseous waste, which contains tritium, is being released through a 145 m high stack at NAPS site. Atmospheric data collected during 2004-2008 shows a large variation of 3H concentration in air, fluctuating in the range of ≤0.2-91.6 Bq m-3. Significantly, higher tritium levels were measured in samples near the site boundary (1.6 km) of NAPS compared to off-site locations. The atmospheric dilution factor was found to be in the range of 1.1 x 10-7-7.3 x 10-7 s m-3. The scavenging ratio of NAPS site was found to be varying from 0.2 x 104 to 14.1 x 104 (Bq m-3 rain water per Bq m-3 air). The inhalation dose to a member of general public at different distances (1.6-30 km) from NAPS site was found to be ranged from 0.08-0.21 μSv year-1. (author)

  11. Tissue Distribution of [3H]—Nicotine in Rats

    ParimalChowdhury; RyuichiroDOI; 等

    1993-01-01

    This study was conducted in adult male Sprageue-Dawley rats to determine the distribution of [3H]-nicotine in blood and tissues following a bolus injection and a constant infusion of pure nicotine.The animalw were anesthetized and injectd with either 0.5ml of nicotine solution or given a constant infusion of the same nicotine solution with indentical amounts of radioactive nicotine.After sacrifice.blood,brain,trachea,salivery gland, esophagus,lung,heart,liver,fundus,antrum,spleen,pancreas,duodenum,jejunum,ileum, cecum,colon,kidneys,adrenal gland,and testes were collected and measured for radioactivity by scintillation counting.The distribution of nicotine was found highest in kidneys by both routes of administration.Higher accumulations were also found in salivary and adrenal glands,fundus,antrum,duodenum,jejunum,ileum and colon.Retention of nicotine via constant infusion was significantly higher in esophagus,fundus antrum,spleen,cecum, pancreas,testes,heart and muscle when compared with bolus injection,Six-fold increase in retention of blood levels of nicotine were ofund with constant infusion.(P<0.05).The results indicate that longer retention of nicotine occurs in blood and other specific tissues such as esophagus,fundus,antrum,spleen,cecum,pancreas,testes,heart and muscle via constant exposure.These data may implicate the predisposition of these tissues to patologic manifestations.

  12. Elimination of 3H-methylguanidine at limited renal function

    The serum levels, hepatic and renal excretions and the tissue concentrations of 3H methyl guanidine 60 to 90 minutes after intravenous injection were measured in rats with healthy kidneys and rats with experimental renal insufficiences. The following results were obtained: Methyl guanidine is quickly eliminated through the kidney and the liver of organisms with healthy kidneys. In the case of experimental renal insufficiency, the renal excretion of methyl guanidine is reduced, whilst the hepatic excretion is increased. Methyl guanidine is subject to an enterohepatic circuit. Methyl guanidine can accumulate to much higher levels in various tissues examined than in serum. The highest organ accumulation level of methyl guanidine was found in the case of renal insufficiency. The most important finding of the study accordingly is the partial rehabilitation of methyl guanidine as a potential uremic poison. In the author's opinion, too much attention has so far been paid to the serum concentration, and too little attention to the tissue level of the substance. (orig.)

  13. Atmospheric chemistry of CF3OCF2CF2H and CF3OC(CF3)2H

    Andersen, Mads Peter Sulbæk; Nielsen, O J; Wallington, T J;

    2005-01-01

    gives CF3OC(O)CF3 and COF2 in molar yields that are indistinguishable from 100%. Quantitative infrared spectra were recorded and used to estimate global warming potentials of 3690 and 8230 (100 year time horizon, relative to CO2) for CF3OCF2CF2H and CF3OC(CF3)2H, respectively. All experiments were...

  14. The effect of adriamycin on dentinogenesis and 3H-thymidine incorporation into the enamel organ of the rat incisor

    The effect of adriamycin (5 mg/kg) on 3H-thymidine incorporation and on dentin formation was studied in rat incisors. Male Sprague Dawley rats received an intravenous injection of adriamycin. Some of these also received a subcutaneous injection of 3H-thymidine at a dose of 2 mCi/kg one day later. One group of control animals received an intravenous injection of a volume of physiological saline equal to that of the adriamycin dose. Another group received physiological saline, and one hour later was given an additional injection of 3H-thymidine at a similar dose as above. All the animals were killed 1 h, 1 d, 4 d, 8 d, 16 d, 28 d, and 32 d after 3H-thymidine treatment. Light microscopy revealed irregular dentin deposits between the mantle and circumpulpal layer of the labial dentin at 16 d. Within these deposits were trapped cells. The latter, through radioautographic labelling, appeared to be cells from the odontoblast layer. Also, the labelling pattern of the enamel organ in both the control and experimental groups indicated that the eruption rate of the tooth was not affected. Serial sectioning and examination of the lingual portion of the incisors at 28 d revealed a lack of dentin formation and a failure in the closure of the apical foramen. Electron microscopic observations showed an irregular and random arrangement of collagen fibers within the deposits of irregular dentin, and the presence of twisted odontoblastic processes. Examination of the lingual surface showed the presence of fibroblasts and collagen fibers bridging the gap that resulted from the failure in dentin formation. These cells, which were similar to periodontal ligament cells, appeared to have arisen from that area. (author)

  15. 1H NMR studies of insulin: histidine residues, metal binding, and dissociation in alkaline solution

    The shifts of the H2 histidine B5 and B10 resonances of 2-Zn insulin hexamer were followed in 2H2O by 1H NMR spectroscopy at 270 MHz from pH 9.85 to 7. The two resonances present at high pH, previously assigned to H2 histidine B5 and B10 residues, moved slightly downfield and split into four resonances at pH 8.95 and also at pH 7. By use of a paramagnetic broadening probe (Mn2+) and the addition of Zn2+ to metal-free insulin, it was deduced that the four resonances arose from histidines B10 and B5 in two different magnetic environments, probably either bound to Zn2+ or not bound to Zn2+. The pK' values of the B5 and B10 histidines were determined in 60% 2H2O-40% dioxan, in which insulin was soluble throughout the pH range, to be 7.1 and 6.8, respectively at 37 degrees C. Studies at higher pH indicated that at a concentration level suitable for 1H NMR (approximately 1 mM) at 37 degrees C in 2H2O the 2-Zn hexamer was largely dissociated to dimer at pH 10.3 and to monomer at pH 10.8. Addition of paramagnetic shift probe Ni2+ to metal-free insulin caused changes to the spectrum similar to those produced on addition of diamagnetic Zn2+. Addition of Co2+ gave a different result, but there was no paramagnetic shift of the H2 histidine B10 resonance, probably because of rapid exchange at the binding site. Addition of Cd2+ and of Cd2+ and Ca2+ produced changes that were similar to each other but were different from those observed on addition of Zn2+, probably due to the binding of Cd2+ and Ca2+ at glutamate B13

  16. Bis[6-(3,5-dimethyl-1H-pyrazol-1-ylpicolinato]nickel(II–aqua[6-(3,5-dimethyl-1H-pyrazol-1-ylpicolinic acid]dithiocyanatonickel(II (1/1

    Kai Zhao

    2008-01-01

    Full Text Available In the title cocrystal, [Ni(C11H10N3O22]·[Ni(NCS2(C11H11N3O2(H2O], both NiII ions are in disorted octahedral coordination environments. One NiII ion is coordinated by four N atoms and two O atoms from two tridentate 6-(3,5-dimethyl-1H-pyrazol-1-ylpicolinate (DPP ligands, while the other NiII ion is coordinated by a tridentate 6-((3,5-dimethyl-1H-pyrazol-1-ylpicolinic acid (DPPH ligand and by two N atoms and one O atom from two thiocyanate and one water ligand, respectively. In the crystal structure, molecules are linked by intermolecular O—H...O and O—H...S hydrogen bonds, forming extended chains along [010].

  17. Differential effect of detergents on [3H]Ro 5-4864 and [3H]PK 11195 binding to peripheral-type benzodiazepine-binding sites

    The present study demonstrates a differential effect of various detergent treatments on [3H]Ro 5-4864 and [3H]PK 11195 binding to peripheral benzodiazepine binding sites (PBS). Triton X-100 caused a decrease of about 70% in [3H]Ro 5-4864 binding to membranes from various peripheral tissues of rat, but had only a negligible effect on [3H]PK 11195 binding. A similar effect of Triton X-100 was observed on guinea pig and rabbit kidney membranes. The decrease in [3H]Ro 5-4864 binding after treatment with Triton X-100 was apparently due to a decrease in the density of PBS, since the affinity remained unaltered. The detergents 3-[(3-cholamidopropyl)-dimethylammonio]-1-propane sulfonate (CHAPS), Tween 20, deoxycholic acid, or digitonin (0.0125%) caused only a minor change in [3H]Ro 5-4864 and [3H]PK 11195 binding to rat kidney membranes; but when concentrations were substantially increased (0.1%), all detergents caused a decrease of at least 50% in [3H]Ro 5-4864 binding, while [3H]PK 11195 binding to rat kidney membranes remained unaffected by the first three detergents, with only a minor decrease (15%) after treatment with digitonin

  18. Size determination of binding polymers for (/sup 3/H)imipramine and (/sup 3/H)paroxetine in human platelet membranes

    Mellerup, E.T.; Plenge, P. (Rigshospitalet, Copenhagen (Denmark)); Nielsen, M. (Sct. Hans Mental Hospital, Roskilde (Denmark))

    1984-11-13

    Imipramine and paroxetine both inhibit the transport of serotonin in serotonergic neurons and in platelets; furthermore specific high affinity binding sites for (/sup 3/H)imipramine and (/sup 3/H)paroxetine are located in these two cell types, probably on the serotonin transport mechanism. However, previous studies indicated that the binding site for (/sup 3/H)imipramine was different from the binding site for (/sup 3/H)paroxetine. The authors report that the polymers on which the two binding sites are located have different molecular weights.

  19. Parkinson's disease: decreased density of /sup 3/H-imipramine and /sup 3/H-paroxetine binding sites in putamen

    Raisman, R.; Cash, R.; Agid, Y.

    1986-04-01

    The density of high-affinity /sup 3/H-imipramine and /sup 3/H-paroxetine binding sites (two serotonin-uptake blockers) was decreased in the putamen of parkinsonian patients. The correlation between serotonin levels and the number of /sup 3/H-imipramine and /sup 3/H-paroxetine binding sites suggests that they are located on serotoninergic nerve terminals and could be used to study serotoninergic innervation in the human brain. Since imipramine and paroxetine are powerful antidepressants, these results furthermore suggest that decreased serotoninergic transmission may be implicated in the pathophysiology of depression in Parkinson's disease.

  20. Ethanol intake and sup 3 H-serotonin uptake II: A study in alcoholic patients using platelets sup 3 H-paroxetine binding

    Daoust, M.; Boucly, P. (U.F.R. de Medecine et Pharmacie, Saint Etienne du Rouvrary (France)); Ernouf, D. (Institut du Medicament, Tours (France)); Breton, P. (Centre National de Transfusion Sanguine de Rouen (France)); Lhuintre, J.P.

    1991-01-01

    The kinetic parameters of {sup 3}H-paroxetine binding and {sup 3}H-serotonin uptake were studied in platelets of alcoholic patients. There was no difference between alcoholic and non alcoholic subjects in {sup 3}H-paroxetine binding. When binding and {sup 3}H-serotonin uptake were studied, in the same plasma of the same subjects, the Vmax of serotonin uptake was increased in alcoholics. The data confirm the involvement of serotonin uptake system in alcohol dependance and suggest that serotonin uptake and paroxetine binding sites may be regulated independently in this pathology.

  1. High pressure oxidation of C2H4/NO mixtures

    Giménez-López, J.; Alzueta, M.U.; Rasmussen, C.T.;

    2011-01-01

    An experimental and kinetic modeling study of the interaction between C2H4 and NO has been performed under flow reactor conditions in the intermediate temperature range (600–900K), high pressure (60bar), and for stoichiometries ranging from reducing to oxidizing conditions. The main reaction...... reaction HOCH2CH2OO+NO→CH2OH+CH2O+NO2, which pushes a complex system of partial equilibria towards products. This is a confirmation of the findings of Doughty et al. [3] for a similar system at atmospheric pressure. Under reducing conditions and temperatures above 700K, a significant fraction of the NOx is...... pathways of the C2H4/O2/NOx conversion, the capacity of C2H4 to remove NO, and the influence of the presence of NOx on the C2H4 oxidation are analyzed. Compared to the C2H4/O2 system, the presence of NOx shifts the onset of reaction 75–150K to lower temperatures. The mechanism of sensitization involves the...

  2. (2S*-2-Ammonio-3-(1H-indol-3-ylpropionate pyridine-2,4-dicarboxylic acid ethanol solvate

    Kai Di

    2010-05-01

    Full Text Available In the title compound, C11H12N2O2·C7H5NO4·C2H6O, the (2S*-2-amino-3-(1H-indol-3-ylpropionic acid is present in the zwitterionic form. In the crystal structure, 2-amino-3-(1H-indol-3-ylpropionic acid molecules and pyridine-2,4-dicarboxylic acid molecules are linked through strong intermolecular O—H...O and N—H...O hydrogen bonds, forming layers parallel to (100. The layers are linked through the ethanol molecules via somewhat weaker intermolecular O—H...O and N—H...O hydrogen bonds, forming thus a three-dimensional network. Weak C—H...O and N—H...N hydrogen bonding and π–π interactions between the aromatic rings are also present.

  3. 5-Pentyl-4-phenylsulfonyl-1H-pyrazol-3-ol

    Tara Shahani

    2010-06-01

    Full Text Available In the title compound, C14H18N2O3S, the 1H-pyrazole ring is approximately planar, with a maximum deviation of 0.005 (1 Å. The dihedral angle formed between the 1H-pyrazole and phenyl rings is 79.09 (5°. Pairs of intermolecular N—H...O and O...H...N hydrogen bonds form dimers between neighboring molecules, generating R22(10 ring motifs. These dimers are further linked byintermolecular N—H...O and O—H...N hydrogen bonds into a two-dimensional array parallel to the ac plane. The crystal structure is also stabilized by C—H...π interactions.

  4. 2-Methyl-1H-benzimidazol-3-ium hydrogen phthalate

    YuanQi Yu; Haidong He; Kai Tong; Shouwen Jin; Feng Lin

    2011-01-01

    The asymmetric unit of the title compound, C8H9N2+·C8H5O4−, contains two independent ion pairs. In each 2-methyl-1H-benzimidazolium ion, an intramolecular O—H...O bond forms an S(7) graph-set motif. In the crystal, the components are linked by N—H...O hydrogen bonds, forming chains along [210]. Further stabilization is provided by weak C—H...O hydrogen bonds.

  5. Laundering and Deinking Applications of 1H NMR Imaging

    Tutunjian, P. N.; Borchardt, J. K.; Prieto, N. E.; Raney, K. H.; Ferris, J. A.

    One-dimensional 1H NMR imaging techniques are used to visualize oil removal from fabrics and paper fibers immersed in aqueous solutions of nonionic detergents. The method provides a unique approach to the study of oil-removal kinetics in nonionic detergent systems where traditional optical techniques fail due to solution turbidity. The only requirement of the NMR experiment is the use of deuterated water in order to selectively image the hydrocarbon phase. Preliminary applications to laundering and paper deinking are discussed.

  6. Hochfeld 1H-NMR-Mikroskopie zur biophysikalischen Grundlagenforschung

    Haddad, Daniel

    2005-01-01

    Dank der mit modernen NMR-Spektrometern (Kernspintomographen) routinemäßig realisierbaren isotropen räumlichen Auflösungen von wenigen Mikrometern, ergeben sich für die 1H NMR-Mikroskopie zahlreiche neue Anwendungsgebiete. Allerdings sind die Möglichkeiten und Grenzen der NMR-Mikroskopie bezüglich ihrer praktischen Anwendbarkeit bisher nur wenig untersucht worden. Die vorliegende Arbeit ist im Bereich der biophysikalischen Grundlagenforschung angesiedelt und soll die praktische Anwendbarkeit ...

  7. sigma opiates and certain antipsychotic drugs mutually inhibit (+)-[3H]SKF 10,047 and [3H]haloperidol binding in guinea pig brain membranes

    The relationship between binding of antipsychotic drugs and sigma psychotomimetic opiates to binding sites for the sigma agonist (+)-[3H]SKF 10,047 (N-allylnormetazocine) and to dopamine D2 sites was investigated. In guinea pig brain membranes, (+)-[3H]SKF 10,047 bound to single class of sites with a K/sub d/ of 4 x 10-8 M and a B/sub max/ of 333 fmol/mg of protein. This binding was different from μ, kappa, or delta opiate receptor binding. It was inhibited by opiates that produce psychotomimetic activities but not by opiates that lack such activities. Some antipsychotic drugs inhibited (+)-[3H]SKF 10,047 binding with high to moderate affinities in the following order of potency: haloperidol > perphenazine > fluphenazine > acetophenazine > trifluoperazine > molindone greater than or equal to pimozide greater than or equal to thioridazine greater than or equal to chlorpromazine greater than or equal to triflupromazine. However, there were other antipsychotic drugs such as spiperone and clozapine that showed low affinity for the (+)-[3H]SKF 10,047 binding sites. Affinities of antipsychotic drugs for (+)-[3H]SKF 10,047 binding sites did not correlate with those for [3H]spiperone (dopamine D2) sites. [3H]-Haloperidol binding in whole brain membranes was also inhibited by the sigma opiates pentazocine, cyclazocine, and (+)-[3H]SKF 10,047. In the striatum, about half of the saturable [3H]haloperidol binding was to [3H]spiperone (D2) sites and the other half was to sites similar to (+)-[3H]SKF 10,047 binding sites. 15 references, 4 figures, 1 table

  8. Temperature Dependent Product Yields for the Spin Forbidden Singlet Channel of the C(3P) + C2H2 Reaction

    Hickson, Kevin M; Wakelam, Valentine

    2016-01-01

    The atomic hydrogen formation channels of the C + C2H2 reaction have been investigated using a continuous supersonic flow reactor over the 52 K 296 K temperature range. H-atoms were detected directly at 121.567 nm by vacuum ultraviolet laser induced fluorescence. Absolute H-atom yields were determined by comparison with the H-atom signal generated by the C + C2H4 reaction. The product yields agree with earlier crossed beam experiments employing universal detection methods. Incorporating these branching ratios in a gas-grain model of dense interstellar clouds increases the cC3H abundance. This reaction is a minor source of C3 containing molecules in the present simulations.

  9. N2H+ Observations of Molecular Cloud Cores in Taurus

    Tatematsu, K; Umemoto, T; Kandori, R.; Y. Sekimoto

    2004-01-01

    N2H+ observations of molecular cloud cores in Taurus with the Nobeyama 45 m radio telescope are reported. We compare ``cores with young stars'' with ``cores without young stars''. The differences in core radius, linewidth, and core mass are small. Linewidth is dominated by thermal motions in both cases. N2H+ maps show that the intensity distribution does not differ much between cores without stars and those with stars. This is in contrast to the result previously obtained in H13CO+ toward Tau...

  10. Binding of [3H]ethyl-β-carboline-3-carboxylate to brain benzodiazepine receptors

    It is reported that in contrast to the changes in affinity of [3H]benzodiazepines elicited by halide ions, barbiturates, and pyrazolopyridines, the apparent affinity of β-[3H]CCE (ethyl-β-carboline-3-carboxylate) is unaffected by these agents. Furthermore, Scatchard analysis of β-[3H]CCE binding to cerebral cortical and cerebellar membranes revealed a significantly greater number of binding sites than was observed with either [3H]diazepam or [3H]flunitazepam, suggesting that at low concentrations benzodiazepines selectively label a subpopulation of the receptors labelled with β-[3H]CCE. Alternatively, β-[3H]CCE may bind to sites that are distinct from those labelled with [3H]-benzodiazepines. (Auth.)

  11. Proton-detected 3D 1H/13C/1H correlation experiment for structural analysis in rigid solids under ultrafast-MAS above 60 kHz

    Zhang, Rongchun; Nishiyama, Yusuke; Ramamoorthy, Ayyalusamy

    2015-10-01

    A proton-detected 3D 1H/13C/1H chemical shift correlation experiment is proposed for the assignment of chemical shift resonances, identification of 13C-1H connectivities, and proximities of 13C-1H and 1H-1H nuclei under ultrafast magic-angle-spinning (ultrafast-MAS) conditions. Ultrafast-MAS is used to suppress all anisotropic interactions including 1H-1H dipolar couplings, while the finite-pulse radio frequency driven dipolar recoupling (fp-RFDR) pulse sequence is used to recouple dipolar couplings among protons and the insensitive nuclei enhanced by polarization transfer technique is used to transfer magnetization between heteronuclear spins. The 3D experiment eliminates signals from non-carbon-bonded protons and non-proton-bonded carbons to enhance spectral resolution. The 2D (F1/F3) 1H/1H and 2D 13C/1H (F2/F3) chemical shift correlation spectra extracted from the 3D spectrum enable the identification of 1H-1H proximity and 13C-1H connectivity. In addition, the 2D (F1/F2) 1H/13C chemical shift correlation spectrum, incorporated with proton magnetization exchange via the fp-RFDR recoupling of 1H-1H dipolar couplings, enables the measurement of proximities between 13C and even the remote non-carbon-bonded protons. The 3D experiment also gives three-spin proximities of 1H-1H-13C chains. Experimental results obtained from powder samples of L-alanine and L-histidine ṡ H2O ṡ HCl demonstrate the efficiency of the 3D experiment.

  12. Proton-detected 3D 14N/14N/1H isotropic shift correlation experiment mediated through 1H-1H RFDR mixing on a natural abundant sample under ultrafast MAS

    Pandey, Manoj Kumar; Nishiyama, Yusuke

    2015-09-01

    In this contribution, we have demonstrated a proton detection-based approach on a natural abundant powdered L-Histidine HCl-H2O sample at ultrafast magic angle spinning (MAS) to accomplish 14N/14N correlation from a 3D 14N/14N/1H isotropic shift correlation experiment mediated through 1H finite-pulse radio frequency-driven recoupling (fp-RFDR). Herein the heteronuclear magnetization transfer between 14N and 1H has been achieved by HMQC experiment, whereas 14N/14N correlation is attained through enhanced 1H-1H spin diffusion process due to 1H-1H dipolar recoupling during the RFDR mixing. While the use of ultrafast MAS (90 kHz) provides sensitivity enhancement through increased 1H transverse relaxation time (T2), the use of micro-coil probe which can withstand strong 14N radio frequency (RF) fields further improves the sensitivity per unit sample volume.

  13. The effects of surgical and chemical lesions on striatal [3H]threo-(+-)-methylphenidate binding: correlation with [3H]dopamine uptake

    The specific binding of [3H]threo-(+-)-methylphenidate to membranes prepared from rat striatum was significantly reduced following either surgical lesions of the medial forebrain bundle or intracerebroventricular administration of 6-hydroxydopamine. The decrease in the density of [3H]threo-(+-)-methylphenidate binding sites in striatum following chemical or surgical denervation was highly correlated with the decrease in [3H]dopamine uptake. In contrast, intracerebroventricular administration of 5,7-dihydroxytryptamine, AF64A, or chronic parenteral administration of reserpine did not alter either the number or apparent affinity of [3H]threo-(+-)-methylphenidate binding sites. These data suggest that the specific binding sites for [3H]threo-(+-)-methylphenidate in striatum are localized to dopaminergic nerve terminals, and may be associated with the dopamine transport complex. (orig.)

  14. Effects of surgical and chemical lesions on striatal (/sup 3/H)threo-(+-)-methylphenidate binding: correlation with (/sup 3/H)dopamine uptake

    Janowsky, A.; Berger, P.; Long, R.; Paul, S.M. (National Inst. of Mental Health, Bethesda, MD (USA)); Schweri, M.M.; Skolnick, P. (National Institutes of Health, Bethesda, MD (USA))

    1985-01-22

    The specific binding of (/sup 3/H)threo-(+-)-methylphenidate to membranes prepared from rat striatum was significantly reduced following either surgical lesions of the medial forebrain bundle or intracerebroventricular administration of 6-hydroxydopamine. The decrease in the density of (/sup 3/H)threo-(+-)-methylphenidate binding sites in striatum following chemical or surgical denervation was highly correlated with the decrease in (/sup 3/H)dopamine uptake. In contrast, intracerebroventricular administration of 5,7-dihydroxytryptamine, AF64A, or chronic parenteral administration of reserpine did not alter either the number or apparent affinity of (/sup 3/H)threo-(+-)-methylphenidate binding sites. These data suggest that the specific binding sites for (/sup 3/H)threo-(+-)-methylphenidate in striatum are localized to dopaminergic nerve terminals, and may be associated with the dopamine transport complex.

  15. New Convenient Strategy for Annulation of Pyrimidines to Thiophenes or Furans via the One-pot Multistep Cascade Reaction of 1H-Tetrazoles with Aliphatic Amines.

    Pokhodylo, Nazariy T; Shyyka, Olga Ya; Matiychuk, Vasyl S; Obushak, Mykola D

    2015-07-13

    A versatile, convenient, efficient and high-yield synthetic method for 2-R(3),R(4)-amino-5-R(1)-6-R(2)-thieno[2,3-d]pyrimidin-4(3H)-ones, 2-R(3),R(4)-amino-5-R(1)-6-R(2)-thieno[3,2-d]pyrimidin-4(3H)-ones, and benzofuro[3,2-d]pyrimidin-4(3H)-ones preparation has been developed. The reaction proceeded without using solvents and included several steps. A variety of thieno[2,3-d]pyrimidine and thieno[3,2-d]pyrimidine derivatives with substituents of different nature were obtained in high yields from substituted alkyl 2-(1H-tetrazol-1-yl)thiophene-3-carboxylates, 3-(1H-tetrazol-1-yl)thiophene-2-carboxylates, and 3-(1H-tetrazol-1-yl)benzofuran-2-carboxylate after their treatment with aliphatic amines. PMID:26091557

  16. Dynamic 1H NMR Studies of Schiff Base Derivatives

    Köylü, M. Z.; Ekinci, A.; Böyükata, M.; Temel, H.

    2016-01-01

    The spin-lattice relaxation time T 1 and the spin-spin relaxation time T 2 of two Schiff base derivatives, N,N'-ethylenebis(salicylidene)-1,2-diaminoethane (H2L1) and N,N'-ethylenebis (salicylidene)-1,3-diaminopropane (H2L2), in DMSO-d6 solvent were studied as a function of temperature in the range of 20-50°C using a Bruker Avance 400.132 MHz 1H NMR spectrometer. Based on the activation energy ( E a) and correlation time (τc), we believe that the Schiff base derivatives perform a molecular tumbling motion.

  17. Localization of epileptogenic focus by 1H MR spectroscopy

    In fourteen patients suffering from pharmacoresistant epilepsy with partial complex seizures, 1H MR spectra from the left and right hippocampus were assessed. From the ratios NAA/Cr, NAA/Cho and NAA/(Cr+Cho) the asymmetry coefficient was calculated which characterizes the reduced NAA (N-acetyl aspartate) concentration in the assumed epileptogenic focus. An agreement between MRS and the EEG findings was found in 10 out of 14 cases, i.e. in 71%. MR spectroscopy is therefore another non-invasive diagnostic method suitable for the assessment of lateralization of an epileptic focus before epileptosurgery. (author) 2 tabs., 3 figs., 30 refs

  18. 2-Methyl-1H-benzimidazol-3-ium hydrogen phthalate

    YuanQi Yu

    2011-10-01

    Full Text Available The asymmetric unit of the title compound, C8H9N2+·C8H5O4−, contains two independent ion pairs. In each 2-methyl-1H-benzimidazolium ion, an intramolecular O—H...O bond forms an S(7 graph-set motif. In the crystal, the components are linked by N—H...O hydrogen bonds, forming chains along [210]. Further stabilization is provided by weak C—H...O hydrogen bonds.

  19. 1H MR spectroscopy characteristics of cerebral alveolar echinococcosis

    Objective: To investigate the characteristics of proton magnetic resonance spectroscopy (1H MRS) in patients with cerebral alveolar echinococcosis (CAE). Methods: Thirteen patients with 33 lesions proven to be CAE histologically and clinically were examined by conventional MRI and 2D multi-voxel spectroscopy with a 3.0 T double gradient superconductivity magnetic resonance scanner. Concentrations of the metabolites containing N-acetyl-aspartic-acid (NAA), Choline (Cho), Creatine (Cr), lipids and lactic acid (Lip + Lac), myo-Inositol (mI) were detected and the value of Cho/Cr, NAA/Cr, (Lip + Lac)/Cr, mI/Cr were calculated. The values of Cho/Cr, NAA/Cr, (Lip + Lac)/Cr, mI/Cr were compared between the lesions and the contralateral normal brain parenchyma. Statistical analysis was performed using the Wilcoxon signed-rank test. Results: CAE 1H MRS in the lesions was characterized by the decrease of Cho, NAA to varying degrees, and a visible lipid with or without lactate peak. Compared with the control group, the ratio of NAA/Cr was decreased markedly, whereas Cho/Cr, mI/Cr increased mildly and (Lip + Lac)/Cr increased markedly in the lesions. The medians and interquartile ranges of Cho/Cr, NAA/Cr, (Lip + Lac)/Cr and mI/Cr in the lesions were: 1.88 (1.24-2.23), 1.32 (1.07-1.58), 32.96 (24.59-47.30) and 0.91 (0.67-1.08), respectively. The medians and interquartile ranges of Cho/Cr, NAA/Cr, (Lip + Lac)/Cr and mI/Cr of control group were 0.84 (0.704-0.98), 2.00 (1.80-2.18), 0.90 (0.74-0.99) and 0.26 (0.18-0.31), respectively. There were statistically significant differences of the measures between the lesions and the control regions (Z=-5.932, -6.086, -6.946, -6.984, P<0.01). Conclusions: Multi-voxel 1H MRS can reflect pathological characteristics of CAE. 1H MRS provides metabolic information for diagnosis of CAE and may be a supplement to conventional magnetic resonance examination. (authors)

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

    Śmist, Małgorzata; Kwiecień, Halina; Krawczyk, Maria

    2016-06-01

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

  1. Determination of Isotopic Abundance of 2H, 13C, 18O, and 37Cl in Biofield Energy Treated Dichlorophenol Isomers

    Mahendra Kumar Trivedi

    2015-01-01

    2,4-Dichlorophenol (2,4-DCP) and 2,6-dichlorophenol (2,6-DCP) are two isomers of dichlorophenols, have been used as preservative agents for wood, paints, vegetable fibers and as intermediates in the production of pharmaceuticals and dyes. The aim of the study was to evaluate the impact of biofield energy treatment on the isotopic abundance ratios of 2H/1H or 13C/12C, and 18O/16O or 37Cl/35Cl, in dichlorophenol isomers using gas chromatography-mass spectrometry (GC-MS). The 2,4- DCP and 2,6-DC...

  2. Search for the isomers of C2H3NO and C2H3NS in the Interstellar Medium

    Etim, Emmanuel; Chakrabarti, Sandip Kumar; Das, Ankan; Gorai, Prasanta; Arunan, Elangannan

    2016-07-01

    With about 40% of all the known interstellar and circumstellar molecules having their isomeric analogues as known astromolecules, isomerism remains one of the leading themes in interstellar chemistry. In this regard, the recent detection of methyl isocyanate (with a number of isomeric analogues) in the Sgr B2(N) giant molecular cloud opens a new window for the possible astronomical detection of other C_2H_3NO isomers. The present work looks at the possibility of detecting other isomers of methyl isocyanate by considering different factors such as thermodynamic stability of the different isomers with respect to the Energy, Stability and Abundance (ESA) relationship, effect of interstellar hydrogen bonding with respect to the formation these isomers on the surface of the interstellar dust grains, possible formation routes for these isomers, spectroscopic parameters for potential astromolecules among these isomers, chemical modeling among other studies. The same studies are repeated for the C_2H_3NS isomers which are the isoelectroninc analogues of the C_2H_3NO isomers taking into account the unique chemistry of S and O-containing interstellar molecular species. Among the C_2H_3NS isomers, methyl isothiocyanate remains the most potential candidate for astronomical observation.

  3. Photoaffinity labeling of [3H]flunitrazepam- and [3H]Ro15-4513-bound pellets in rat cerebral cortex and cerebellum

    Irreversible incorporation of [3H]flunitrazepam and [3H]Ro15-4513 into GABA/benzodiazepine receptor subunits was studied by UV/irradiation using ligand-bound membrane pellets from rat cerebral cortical and cerebellar synaptic membranes. Specific incorporation for [3H]flunitrazepam was greater in the pellet than in the suspension. The incorporation was identical for [3H]Ro15-4513 in both pellet and suspension. With the ligand-bound pellets, 50% of the available binding sites were photolabeled by both ligands in cortex and cerebellum. SDS polyacrylamide gel electrophoresis and fluorography of [3H]flunitrazepam photo-labeled receptor revealed the same number of major sites in both brain regions. In contrast, [3H]Ro15-4513 appears to label fewer sites in cortex and cerebellum. Photoaffinity labeling with [3H]flunitrazepam in ligand-bound membrane pellet provides a more selective and reliable method for studying the subunit structure of GABA/benzodiazepine receptor complex

  4. Alterations in [3H] thymidine incorporation into DNA and [3H] uridine incorporation into RNA induced by 5-azacytidine in vivo

    Administration in vivo 5-azacytidine (5-aza-CR) caused suppression of [3H] thymidine ([3H]TdR) incorporation into DNA of bone marrow and gastrointestinal mucosa of mice and a more prolonged suppression of L1210 ascites tumor. Single doses of 5-aza-CR caused a modest and short-lived suppression of incorporation of [3H] uridine ([3H]UR) into nuclear RNA of L1210 ascites tumor cells. No suppression of [3H]UR incorporation into RNA of bone marrow or gastrointestinal mucosa was observed. L1210 tumor cells resistant to the other active cytidine analogue, cytosine arabinoside, demonstrated less disruption of [3H]TdR incorporation after exposure to 5-aza-CR, suggesting some cross resistance in the effects of these two drugs on DNA synthesis. Survival studies carried out in mice bearing both the sensitive and resistant L1210 tumor cell lines confirmed cross resistance of the anti-tumor effects of the two cytidine analogues. Second doses of 5-aza-CR, with the timing of administration based upon the differing patterns of recovery of [3H]TdR incorporation between normal tissues and tumor cells, led to a prolongation of survival in mice bearing the sensitive L1210 ascites tumor. (author)

  5. The H{sup +}{sub 3} + H{sub 2} isotopic system. Origin of deuterium astrochemistry

    Hugo, Edouard Jean-Marie

    2008-07-01

    Dense cold molecular clouds reckoned to be stellar nurseries are the scene of an extreme molecular deuteration. Despite the cosmic D/H ratio of {proportional_to}10{sup -5}, molecular species in prestellar cores are observed to contain nearly as much deuterium as hydrogen. This astonishing deuterium enrichment promoted by low temperatures is the work of H{sup +}{sub 3}. It is the key species which unlocks the deuterium from its HD reservoir via reactions like H{sup +}{sub 3}+HD {r_reversible} H{sub 2}D{sup +}+H{sub 2} and drags it further to other species in successive reactions. For this reason, the H{sup +}{sub 3}+H{sub 2} isotopic system is outstandingly critical for the astrochemistry of cold environments. However, its understanding is yet incomplete and insufficient. This thesis thus focuses on the H{sup +}{sub 3}+H{sub 2} isotopic system from a theoretical, experimental and astronomical point of view giving a particular look into the role of nuclear spins. As a first step, the stringent nuclear spin selection rules in associative, dissociative and reactive collisions are investigated. This purely theoretical study zooms into the details of the nuclear spin wavefunctions and shows that their permutation symmetry representation is necessary and sufficient, contrary to their angular momentum representation. Additionally, a new deterministic interpretation of nuclear spins in chemical reactions is proposed. Based on these considerations, a complete set of state-to-state rate coefficients for all H{sup +}{sub 3} + H{sub 2} isotopic variants is calculated using a microcanonical model leaned on phase space theory. An experimental study is conducted in parallel with a 22-pole ion trap apparatus in order to inspect the influences of temperature and H{sub 2} ortho-to-para ratio. The good overall agreement between experimental and theoretical results supports the validity and utility of the calculated set of rate coefficients. Furthermore, the potentiality of the 22-pole

  6. Nicotinic binding in rat brain: autoradiographic comparison of [3H]acetylcholine, [3H]nicotine, and [125I]-alpha-bungarotoxin

    Three radioligands have been commonly used to label putative nicotinic cholinoceptors in the mammalian central nervous system: the agonists [3H]nicotine and [3H]acetylcholine ([3H]ACh--in the presence of atropine to block muscarinic receptors), and the snake venom extract, [125I]-alpha-bungarotoxin([125I]BTX), which acts as a nicotinic antagonist at the neuromuscular junction. Binding studies employing brain homogenates indicate that the regional distributions of both [3H]nicotine and [3H]ACh differ from that of [125I]BTX. The possible relationship between brain sites bound by [3H]nicotine and [3H]ACh has not been examined directly. The authors have used the technique of autoradiography to produce detailed maps of [3H]nicotine, [3H]ACh, and [125I]BTX labeling; near-adjacent tissue sections were compared at many levels of the rat brain. The maps of high affinity agonist labeling are strikingly concordant, with highest densities in the interpeduncular nucleus, most thalamic nuclei, superior colliculus, medial habenula, presubiculum, cerebral cortex (layers I and III/IV), and the substantia nigra pars compacta/ventral tegmental area. The pattern of [125I]BTX binding is strikingly different, the only notable overlap with agonist binding being the cerebral cortex (layer I) and superior colliculus. [125I]BTX binding is also dense in the inferior colliculus, cerebral cortex (layer VI), hypothalamus, and hippocampus, but is virtually absent in thalamus. Various lines of evidence suggest that the high affinity agonist-binding sites in brain correspond to nicotinic cholinergic receptors similar to those found at autonomic ganglia; BTX-binding sites may also serve as receptors for nicotine and are possibly related to neuromuscular nicotinic cholinoceptors

  7. 3H-radioactivity measurement in the rat kidney after single injection of folic acid and continuous infusion of 3H-Thymidine

    Male Sprague-Dawley rats received a single i.v. injection of folic acid. Immediately afterwards, continuous intravenous infusion of 3H-Thymidine has been started. The animals have been sacrified after 0.5 up to 10.0 days for determination of the vital weight of the kidneys, of the wet weight of kidney sections (thickness 20 μ) after removal of the paraffine coat, and of the radioactivity per dry weight unit of the kidney in the 20 μ kidney section after residue-free incineration of tissue. The radioactivity per total kidney and the percentage of 3H-Thymidine radioactivity utilized by the whole kidney in relation to the infused 3H-Thymidine radioactivity have been calculated. The various data have been compared with results obtained by autoradiographic investigations on the same model under fully identical conditions. Excellent agreement has been found between the autoradiographically obtained curves of the 3H-Thymidine labelling indices in the epithelium and in the mesenchyma of the kidney on the one hand and the curves of the 3H-Radioactivity per dry weight unit of the kidney on the other. The method of sample preparation applied largely excludes unwanted 'radioactive contamination', so that the 3H-Thymidine radioactivity measurements in agreement with the autoradiographic data can be assumed to show an incorporation of 3H-Thymidine into newly developed DNA. The percentages of 3H-Thymidine radioactivity utilized by the kidney in relation to the quantity of infused 3H-Thymidine radioactivity are almost constant during folic acid induced proliferation. The strong decline in radioactivity per dry weight unit between 3.0 and 3.5 days coincides with the occurrence of blackened, desquamated tubulus epithelia in the tubular lumen which became necrotic, and with the simultaneous occurrence of radioactively labelled, monocytic cells in the blood. These phenomena are related to the cell loss. (orig./MG)

  8. Study of the system: Lu(NO3)3-Rb2CO3-H2O

    The interaction in the Lu(NO3)3-Rb2CO3-H2O system at 25 deg C and molar relation (R)CO32-:Lu3+=0.5-20 is studied by the method of residual concentrations. From the data on chemical analysis it follows that depending on the R value three compounds are consequently formed in the system: Lu2(CO3)3x3H2O(1) (R=0.5-20); Rb(Lu(CO3)2)x2H2O(2) (R=2.5-5.0); Rb3(Lu(CO3)3))x6H2O(3) (R=3-10). The first two compounds are the precipitates, and the latter is the well-soluble salt. Thermal decomposition of compound 2 proceeds through stages of step-by-step dehydration in the 20-200 deg C interval and decarbonization (200-520 deg C) with Rb2OxLu2O3 formation

  9. Sandwich SrTiO3/TiO2/H-Titanate nanofiber composite photocatalysts for efficient photocatalytic hydrogen evolution

    Graphical abstract: - Highlights: • SrTiO3/TiO2/H-titanate nanofiber composites with sandwich heterojunctions are prepared. • Sandwich heterojunctions largely improves the charge separation efficiency. • Photo-excited electrons exclusively transfer to photocatalytically active TiO2 component. • Sandwich composites are most active in the photocatalytic H2 evolution reaction. • Multi-heterojunctions strategy is proposed for efficient photocatalysts. - Abstract: SrTiO3/TiO2/H-Titanate nanofiber composites were synthesized through facile thermal treatment of Sr(OH)2 and H-titanate nanofibers in an ethanol/water solution and their photocatalytic activities for H2 evolution from a methanol/water solution under simulated solar irradiation were evaluated. TiO2/H-titanate nanofiber composites were acquired without Sr(OH)2 addition. At low Sr/Ti molar ratios, SrTiO3/TiO2/H-titanate nanofiber composites form. SrTiO3 nanoparticles were found to selectively grow on the surface of TiO2 nanoparticles, forming a unique SrTiO3-TiO2-H-titanate sandwich heterojunction. Upon increasing the Sr/Ti molar ratio, the fraction of TiO2 in the resultant composites decreases and eventually SrTiO3/H-titanate nanofiber composites form. SrTiO3/TiO2/H-titanate nanofiber composites are significantly more photocatalytically active than SrTiO3/H-titanate nanofiber and TiO2/H-titanate nanofiber composites due to the mitigated charge recombination and the accumulation of photo-excited electrons on the photocatalytically active TiO2 component. These results demonstrate an effective strategy of multi-heterojunctions with both appropriately-aligned band structures and appropriately-arranged composite structures to fabricate efficient composite photocatalysts

  10. Hydrocalcite (CaCO3 * H2O) and Nesquehonite (MgCO3 * 3H2O) in Carbonate Scales.

    Marschner, H

    1969-09-12

    Hydrocalcite (CaCO(3) * H(2)O) with exactly one molecule of hydrate water is the main component of carbonate scales deposited from cold water in contact with air. When the magnesium content of the water is high, the hydrocalcite occurs together with MgCO(3) * 3H(2)O (nesquehonite). From the conditions under which hydrocalcite is transformed into calcite and aragonite, it appears that in some cases aragonite in nature may be formed by way of an intermediary of CaCO(3) * H(2)O. PMID:17779803

  11. The synthesis of 3H-putrescine and subsequent biosynthesis of 3H-jacobine, a pyrrolizidine alkaloid from Senecio jacobaea

    A new method was developed for the preparation of tritiated putrescine dihydrochloride ([2,3-3H]-1,4-diaminobutane dihydro-chloride) from succinonitrile (1,4-butanedinitrile) and 3H2O, with a radiochemical yield of 16%. Tritiated jacobine and other pyrrolizidine alkaloids were then biosynthesized in Senecio jacobaea using 3H-putrescine-2HCl as the precursor with a radiochemical yield of 0.9% into total pyrrolizidine alkaloids. Jacobine accounted for 36% of the total. This synthetic method provides a relatively inexpensive source for the preparation of these labelled compounds. (author)

  12. Incorporation of [3H]Leucine and [3H]Valine into Protein of Freshwater Bacteria: Uptake Kinetics and Intracellular Isotope Dilution

    Jørgensen, Niels O. G.

    1992-01-01

    Incorporation of [3H]leucine and [3H]valine into proteins of freshwater bacteria was studied in two eutrophic lakes. Incorporation of both amino acids had a saturation level of about 50 nM external concentration. Only a fraction of the two amino acids taken up was used in protein synthesis. At 100 nM, the bacteria respired 91 and 78% of leucine and valine taken up, respectively. Respiration of 3H and 14C isotopes of leucine gave similar results. Most of the nonrespired leucine was recovered i...

  13. Effect of beta-amino-propionitrile on the regenerating newt limb evaluated by uptake of 3H-proline and 3H-lysine

    Newt forelimbs were unilaterally amputated and Beta-amino propionitrile (BAPN) was added to the water in which the newts were maintained. Sixty-three days after amputation, animals were injected with either 3H-proline or 3H-lysine. Forelimbs distal to the elbow of both amputated and non-amputated sides were removed 72 hours later. Uptake of 3H-proline and 3H-lysine in whole limbs was assessed by liquid scintillation and in cartilage cells and matrix by autoradiography. Amputation was a potent stimulus to both collagen formation and maturation during regeneration. BAPN reduced the stimulatory effect of amputation on collagen formation but not on its maturation. Collagen synthesis and maturation are independent events and, in intact non-regenerating limbs, BAPN adversely affected collagen maturation while collagen synthesis was unaltered

  14. Compounds extracted from Phyllantus and Jatropha elliptica inhibit the binding of [3H]glutamate and [3H]GMP-PNP in rat cerebral cortex membrane.

    Martini, L H; Souza, C R; Marques, P B; Calixto, J B; Yunes, R A; Souza, D O

    2000-02-01

    Glutamate is to be considered a nociceptive neurotransmitter and glutamatergic antagonists present antinoceptive activity. In this study we investigated the effects of the naturally occurring antinociceptive compounds rutin, geraniin and quercetine extracted from Phyllanthus, as well as the diterpene jatrophone, extracted from Jatropha elliptica on the binding of [3H]glutamate and [3H]GMP-PNP [a GTP analogue which binds to extracellular site(s), modulating the glutamatergic transmission] in rat brain membrane. Jatrophone inhibited [3H]glutamate binding and geraniin inhibited [3H]GMP-PNP binding. Quercetine inhibited the binding of both ligands. These results may indicate a neurochemical parameter possibly related to the antinoceptive activity of these natural compounds. PMID:10786704

  15. Preparation of 2'-O-succinyl[8-3H]cGMP and of 2'-O-([2,3-3H]succinyl)cGMP

    The methods are described of the preparation of 2'-O-succinyl[8-3H]cGMP of a molar activity of 416 GBq mmol-1 and 2'-O-([2,3-3H]succinyl)cGMP of a molar activity of 1.722 TBq mmol-1. In tracer tests the effect was studied of molar concentration of succinic anhydride on reaction yield. Also identified were reaction conditions under which the isotopic exchange of tritium in [8-3H]cGMP is limited [2,3-3H]succinic anhydride was prepared by tritiation of maleinic anhydride in anhydrous dioxane catalyzed by 10% Pd/C. (author). 1 fig., 7 tabs., 6 refs

  16. Thermodynamic properties and crystal structure refinement of ferricopiapite, coquimbite, rhomboclase, and Fe2(SO4)3(H2O)5

    Majzlan, J.; Navrotsky, A.; McCleskey, R.B.; Alpers, C.N.

    2006-01-01

    Enthalpies of formation of ferricopiapite [nominally Fe4.67(SO4)6(OH)2 (H2O)20]. coquimbite [Fe2(SO4)3(H2O)9], rhomboclase [(H3O)Fe(SO4)2 (H2O)3], and Fe2(SO4)3(H2O)5 were measured by acid (5 N HCl) solution calorimetry. The samples were characterized by wet chemical analyses and synchrotron powder X-ray diffraction (XRD). The refinement of XRD patterns gave lattice parameters, atomic positions, thermal factors, and occupancies of the sites. The calculated formulae differ slightly from the nominal compositions: Fe4.78(SO4)6 (OH)2.34(H2O)20.71 (ferricopiapite), (Fe1.47Al0.53)(SO4)3 (H2O)9.65 (coquimbite), (H3O)1.34Fe(SO4)2.17 (H2O)3.06 (rhomboclase), and Fe2(SO4)3 (H2O)5.03. All thermodynamic data are given per mole of these formulae. The measured standard enthalpies (in kJ/mol) of formation from the elements (crystalline Fe, Al, S, and ideal gases O2 and H2) at T = 298.15 K are -4115.8??4.1 [Fe2(SO4)3 (H2O)5.03], -12045.1??9.2 (ferricopiapite), -5738.4??3.3 (coquimbite), and -3201.1??2.6 (rhomboclase). Standard entropy (S??) was estimated as a sum of entropies of oxide, hydroxide, and sulfate components. The estimated S?? (in J/mol.K) values for the iron sulfates are 488.2 [Fe2(SO4)3 (H2O)5.03], 1449.2 (ferricopiapite), 638.3 (coquimbite), and 380.1 (rhomboclase). The calculated Gibbs free energies of formation (in kJ/mol) are -3499.7??4.2 [Fe2(SO4)3 (H2O)5.03], -10089.8??9.3 (ferricopiapite), -4845.6??3.3 (coquimbite), and -2688.0??2.7 (rhomboclase). These results combined with other available thermodynamic data allow construction of mineral stability diagrams in the FeIII2(SO4)3-FeII SO4-H2O system. One such diagram is provided, indicating that the order of stability of ferric sulfate minerals with decreasing pH in the range of 1.5 to -0.5 is: hydronium jarosite, ferricopiapite, and rhomboclase. ?? 2006 E. Schweizerbart'sche Verlagsbuchhandlung.

  17. Lethal Infection of C3H/HeJ and C3H/SCID Mice with an Isolate of Leptospira interrogans Serovar Copenhageni

    Nally, Jarlath E.; Fishbein, Michael C.; Blanco, David R.; Lovett, Michael A.

    2005-01-01

    Leptospira interrogans serovar Copenhageni strain RJ16441, a blood isolate from humans with the severe pulmonary form of leptospirosis, has previously been shown to cause fatal pulmonary hemorrhage in guinea pigs and asymptomatic chronic renal tubular colonization with urinary shedding in rats. In this study, RJ16441 caused lethal infection of both C3H/HeJ and C3H/SCID mice, but no hemorrhagic phenomena were observed.

  18. A new one-dimensional Cd(II) coordination polymer with a two-dimensional layered structure incorporating 2-[(1H-imidazol-1-yl)methyl]-1H-benzimidazole and benzene-1,2-dicarboxylate ligands.

    Huang, Qiu Ying; Lin, Xiao Yi; Meng, Xiang Ru

    2016-06-01

    The N-heterocyclic ligand 2-[(1H-imidazol-1-yl)methyl]-1H-benzimidazole (imb) has a rich variety of coordination modes and can lead to polymers with intriguing structures and interesting properties. In the coordination polymer catena-poly[[cadmium(II)-bis[μ-benzene-1,2-dicarboxylato-κ(4)O(1),O(1'):O(2),O(2')]-cadmium(II)-bis{μ-2-[(1H-imidazol-1-yl)methyl]-1H-benzimidazole}-κ(2)N(2):N(3);κ(2)N(3):N(2)] dimethylformamide disolvate], {[Cd(C8H4O4)(C11H10N4)]·C3H7NO}n, (I), each Cd(II) ion exhibits an irregular octahedral CdO4N2 coordination geometry and is coordinated by four O atoms from two symmetry-related benzene-1,2-dicarboxylate (1,2-bdic(2-)) ligands and two N atoms from two symmetry-related imb ligands. Two Cd(II) ions are connected by two benzene-1,2-dicarboxylate ligands to generate a binuclear [Cd2(1,2-bdic)2] unit. The binuclear units are further connected into a one-dimensional chain by pairs of bridging imb ligands. These one-dimensional chains are further connected through N-H...O hydrogen bonds and π-π interactions, leading to a two-dimensional layered structure. The dimethylformamide solvent molecules are organized in dimeric pairs via weak interactions. In addition, the title polymer exhibits good fluorescence properties in the solid state at room temperature. PMID:27256695

  19. Radio observations of the CMa OB1 H II regions

    A sensitive 100 x 150 13-cm map made of the CMa OB1 H II regions' radio emission shows a strong similarity to Hα emission photographs. Sharpless 296 is shown to consist of a prominent central and western arc completed by a weaker southern loop, and with a faint northern bar. The emission is thermal, superimposed over a predominantly non-thermal background. The H142α recombination line has been detected at eight positions in S296, and in S292 and S297. The average electron temperature in S296 is 6900 +- 1300 K. The UV fluxes from the CMa OB1 stars account for the observed emission measures of the H II regions. The H142α 1sr velocities indicate that the ionized material is in contact with the molecular clouds. (author)

  20. 4-Methyl-5-phenyl-1H-pyrazol-3-ol

    Tara Shahani

    2010-07-01

    Full Text Available The title compound, C10H10N2O, crystallizes with two independent molecules in the asymmetric unit, having closely comparable geometries. The dihedral angles between the 1H-pyrazole and benzene rings in the two molecules are 39.57 (14 and 41.95 (13°. The two molecules are each connected to neighbouring molecules by pairs of intermolecular O—H...N hydrogen bonds, forming dimers with R22(8 ring motifs. These dimers are further linked into R44(10 ring motifs by intermolecular N—H...O hydrogen bonds, forming chains along [101]. The crystal structure is further stabilized by a C—H...π interaction.

  1. Baclofen (β-p-chlorophenyl-γ-aminobutyric acid) enhances [3H]γ-aminobutyric acid (3H-GABA) release from rat globus pallidus in vitro

    The rat globus pallidus has been investigated as a possible model in which to study pre-synaptic GABA mechanisms in vitro. (+ -)-Baclofen (300μM-1 mM) significantly enhanced the release of radioactivity from superfused slices of rat globus pallidus prelabelled with 3H-GABA in vitro. This releasing action was specific to the (+)-isomer of baclofen. Neither the (-)-isomer nor another neuronal depressant DL-α-upsilon-diaminopimelic acid had any significant effect. The releasing effect of baclofen appeared unrelated to the phenethylamine moiety of its structure as neither β-phenethylamine nor dopamine evoked release of 3H-GABA from pallidal slices. Baclofen increased the efflux of radioactivity from pallidal slices prelabelled with either [3H]β-alanine or 3H diaminobutric acid in vitro. The use of specific glial and neuronal GABA uptake blocking compounds (β-alanine and (+ -)-cis-1,3-aminocyclohexanecarboxylic acid) did not permit resolution of the elements from which baclofen was evoking [3H]GABA release. Baclofen also inhibited uptake of [3H]GABA into pallidal slices with an IC50 value of 6 x 10-4m. The GABA-like properties of baclofen may be related to the (+)-isomer while non-specific neuronal depressant actions are an effect of the (-)-isomer. The potential of the (+)-isomer as an antipyschotic agent while (-)-baclofen remains the effective antispastic drug free from unwanted side-effects is discussed. (author)

  2. In vitro metabolism of [3H] corticosterone by mammary glands from lactating rats. Isolation and identification of 21-acyl[3H]corticosterone

    [3H] Corticosterone undergoes extensive 21-acylation on incubation with minced mammary glands from lactating rats. A purified 21-acyl [3H] corticosterone fraction was obtained by subjecting extracts of the incubated tissues to Sephadex LH-20 column chromatography followed by partitioning between n-heptane/methanol. Mass spectral analysis of the 21-acyl [3H] corticosterone 3,20-dimethoxime and synthetic corticosterone 21-oleate 3,20-dimethoxime suggested identity. Confirmation of the precise nature of the 21-acyl moiety was obtained by isotope dilution analysis of the underivatized radiometabolite with corticosterone 21-oleate. The composition of the 21-acyl [3H] corticosterone fraction was ascertained by isotope dilution analysis with various corticosterone esters. It appears that [3H] corticosterone 21-oleate is a major component of this fraction, representing 80% of the radioactivity; [3H] corticosterone 21-linoleate is a minor component, i.e. 8.6%. It is suggested that bioacylation of corticosterone serves to modulate the biological action of the glucocorticoid hormone on the mammary glands during lactation

  3. Synthesis and structure of [(UO2(OH)(C6NO2H4)(C6NO2H5)

    [(UO2(OH)(C6NO2H4)(C6NO2H5)] (1) monocrystals are synthesized and studied by the method of x-ray diffraction. The compound is crystallized into monoclinic lattice with parameters: space group P21/n, Z=2, a=8.789(1), b=16.635(7), c=9.238(1), β=97.89(1). Basic structural units of the crystal are chains with composition coincidental with composition of compound belonging to crystal-chemical group AM2B2M1 (A=UO22+; M2=OH-, B2 and M1 - molecules of isonicotinic acid or isonicotinate-ions) of uranyl complexes. Reciprocal packing of the chains into three-dimensional skeleton is determined by hydrogen bonds

  4. (H)N(COCA)NH and HN(COCA)NH experiments for 1H-15N backbone assignments in 13C/15N-labeled proteins

    Bracken, Clay; Palmer, Arthur G. III [Columbia University, Department of Biochemistry and Molecular Biophysics (United States); Cavanagh, John [New York State Department of Health, NMR Structural Biology Facility, Wadsworth Center (United States)

    1997-01-15

    Triple resonance HN(COCA)NH pulse sequences for correlating 1H(i), 15N(i),1H(i-1), and 15N(i-1) spins that utilize overlapping coherence transfer periods provide increased sensitivity relative to pulse sequences that utilize sequential coherence transfer periods. Although the overlapping sequence elements reduce the overall duration of the pulse sequences, the principal benefit derives from a reduction in the number of 180 deg. pulses. Two versions of the technique are presented: a 3D (H)N(COCA)NH experiment that correlates 15N(i),1H(i-1), and 15N(i-1) spins, and a 3D HN(COCA)NH experiment that correlates 1H(i), 15N(i),1H(i-1), and 15N(i-1) spins by simultaneously encoding the 1H(i) and 15N(i) chemical shifts during the t1 evolution period. The methods are demonstrated on a 13C/15N-enriched sample of the protein ubiquitin and are easily adapted for application to 2H/13C/15N-enriched proteins.

  5. Synthesis of fatty trichloromethyl-{beta}-diketones and new 1H-Pyrazoles as unusual FAMEs and FAEEs

    Flores, Alex F.C.; Souto, Alynne A.; Malavolta, Juliana L.; Flores, Darlene C., E-mail: alex.fcf@ufsm.br [Universidade Federal de Santa Maria (UFSM), RS (Brazil). Departamento de Quimica; Blanco, Rogerio F. [Uniao de Ensino do Sudoeste do Parana (UNISEP), Dois Vizinhos, PR (Brazil). Faculdade de Farmacia

    2013-12-01

    The efficient synthesis of new fatty 1,1,1-trichloro-4-methoxy-3-alken-2-ones [Cl{sub 3}CC(O)C(R{sup 2})=C(R{sup 1})OMe, where R{sup 1} = n-hexyl, heptyl, nonyl, undecyl, tridecyl and R{sup 2} = H] and 1,1,1-trichloro-2,4-alkanediones [Cl{sub 3}CC(O)CHR{sup 2}C(O)R{sup 1}, where R{sup 1} = n-pentyl and R{sup 2} = Me, R{sup 1} = Et and R{sup 2} = n-butyl, R{sup 1} = n-butyl and R{sup 2} = n-propyl] in good yields (85-95%) from acetal acylation with trichloroacetyl chloride is reported. The fatty 1,1,1-trichloro-4-methoxy-3-alken-2-ones and 1,1,1-trichloro-2,4-alkanediones were reacted with hydrazine hydrochloride, leading to respective {sup 1}H-pyrazole-5-carboxylates, unusual class of fatty acid methyl (FAMEs) and ethyl (FAEEs) esters. Their structures were confirmed by elemental analysis and {sup 1}H and {sup 13}C nuclear magnetic resonance (NMR). The fatty 1,1,1-trichloro-4-methoxy-3-alken-2-ones and {sup 1}H-pyrazole derivatives are new oleochemicals with potentially interesting and differential properties. (author)

  6. Solution NMR Experiment for Measurement of (15)N-(1)H Residual Dipolar Couplings in Large Proteins and Supramolecular Complexes.

    Eletsky, Alexander; Pulavarti, Surya V S R K; Beaumont, Victor; Gollnick, Paul; Szyperski, Thomas

    2015-09-01

    NMR residual dipolar couplings (RDCs) are exquisite probes of protein structure and dynamics. A new solution NMR experiment named 2D SE2 J-TROSY is presented to measure N-H RDCs for proteins and supramolecular complexes in excess of 200 kDa. This enables validation and refinement of their X-ray crystal and solution NMR structures and the characterization of structural and dynamic changes occurring upon complex formation. Accurate N-H RDCs were measured at 750 MHz (1)H resonance frequency for 11-mer 93 kDa (2)H,(15)N-labeled Trp RNA-binding attenuator protein tumbling with a correlation time τc of 120 ns. This is about twice as long as that for the most slowly tumbling system, for which N-H RDCs could be measured, so far, and corresponds to molecular weights of ∼200 kDa at 25 °C. Furthermore, due to the robustness of SE2 J-TROSY with respect to residual (1)H density from exchangeable protons, increased sensitivity at (1)H resonance frequencies around 1 GHz promises to enable N-H RDC measurement for even larger systems. PMID:26293598

  7. Nuclear magnetic resonance study of the ferroelastic phase transition of order-disorder type in [N(C2H5)4]2CdCl4

    Lim, Ae Ran; Kim, Min Soo; Lim, Kye-Young

    2016-08-01

    This study uses nuclear magnetic resonance (NMR) techniques to examine the detailed changes in [N(C2H5)4]2CdCl4 around its phase transition at the temperature TC = 284 K. The chemical shifts and spin-lattice relaxation times in the rotating frame (T1ρ) were determined from 1H magic angle spinning (MAS) NMR and 13C cross-polarization (CP)/MAS NMR spectra. The two sets of inequivalent 1H and 13C nuclei in CH3 and CH2 were distinguished. A ferroelastic phase transition was observed at TC, without structural symmetry change. The phase transition is mainly attributed to the orientational ordering of the [N(C2H5)4]+ cations, and the spectral splitting at low temperature is associated with different ferroelastic domains.

  8. Synthesis of 2,3-Dihydro-6-methyl-2-thiopyrimidin-4(1H-one (6-Methylthiouracil Derivatives and Their Reactions

    Mohammad Barmaki

    2013-01-01

    Full Text Available The synthesis and characterization of 2,3-dihydro-6-methyl-2-thioxopyrimidin-(1H-one (I and some of its derivatives has been performed in our lab. Ring-closing cyclization, as a result of the condensation of ethyl-3-oxobutanoate with thiourea in KOH in an ethanol medium produced 2,3-dihydro-6-methy -2-thioxopyrimidin-(1H-one (I. The reaction of compound (I with 2- chloroacetic acid in an alkaline KOH solution produced the carboxylate derivative, 2-(2,6-dihydro-4-methyl-6-oxopyrimidin-2-yl-thioethanoic acid (II. The reaction of the resulted derivative of carboxylate (II with the salt of copper sulphate, produced a new copper salt (III. A substitution reaction between synthesized compound (I and 2-chloroethanol in an aqueous solution of KOH, created 2-(2-hydroxyethylthio-6-methylpyrimidin-4(3H-one (IV. The reaction of compound (I with 2-(chloromethyloxirane in the presence of an aqueous solution of KOH, resulted yielded 2-(3-chloro-2-hydroxy-propylthio-6-methylpyrimidin-4(3H-one (V. Sodium mercaptide compound (VI, was produced by the reaction of (I with NaOH and then the sodium salt of 2,3-dihydro-6-methyl-2-thioxopyrimidin-(1H-one (VI was reacted with 2-(chloromethyloxirane to result in 2-((oxiran-2-yl methyl-thio-6-methyl-pyrimidin-4(3H-one (VII. Different acylation reagents (acetyl chloride, benzoyl chloride were reacted with compound (I, in dimethylformamide, acylation happens on sulfur and furnished S-acylified derivatives of (VIII-IX. All the synthesized and obtained products were confirmed by IR, 1H, and 13C NMR and elemental analysis.

  9. Inelastic incoherent neutron and Raman scattering from the [K1-x(NH4)x]3H(SO4)2 mixed crystals

    Complete text of publication follows. There are known investigations of the vibrational spectrum of K2H(SO4)2 carried out by inelastic incoherent neutron scattering (IINS) (1) and Raman scattering (RS) (2). There is interest to study the influence of ammonium ions on the change of vibrational spectra of the (K1-x(NH4)x)3H(SO4)2 mixed crystals. There are presented results of vibrational spectrum study of these crystals obtained by IINS and RS in wide temperature interval for ammonium concentrations x = 0.0, 0.1 and 0.7. (author)

  10. The phonon splitting and anisotropic effect of B2H6 molecular in the C2v minima

    Based on Jahn-Teller effect theory, quantum theory and group theory, the phonon splitting and anisotropic phenomena of the E ⊗e' system for B2H6 molecules with D3h symmetry are studied in the C2v minima. The vibration frequency of the system after Jahn-Teller distortion is calculated using the unitary shift transformation and modified scale transformation, it is found that the doubly degenerate vibration state e' is split into two states and its degeneration is completely lifted because of Jahn-Teller distortion. No matter which of the four C2v minima the system is in, the phonon splitting of the system is completely same. The Jahn-Teller distortion results in that the ground state of the system has lower energy after the distortion than before the distortion, B2H6 molecules will achieve a more stable state after the distortion just for the energy lessening. The phonon splitting is further discussed using group theory in this paper, the discussed results show that the vibration state e' of the system is split into two states respectively with a1 and b2 symmetries under the group C2v. The phonon splitting signifies that the isotropy of B2H6 molecules is destroyed and its anisotropy should appear. (authors)

  11. A facile synthesis and fungicidal activities of 2-(alkylamino-5,6-dimethylthieno[2,3-d]pyrimidin-4(3H-ones

    2008-12-01

    Full Text Available The aza-Wittig reactions of iminophosphorane 3 with aromatic isocyanates generated carbodiimides 4, which were reacted with alkylamines under mild conditions to give a series of 2-(alkylamino-5,6-dimethylthieno[2,3-d]pyrimidin-4(3H-ones 6 and 8 in satisfactory yield. Their structures were confirmed by 1H NMR, EI-MS, IR and elementary analysis, and compound 8c was further analyzed by single-crystal X-ray diffraction. The preliminary bioassays indicated that these compounds showed excellent fungicidal activities against six kinds of fungi.

  12. 1-Benzyl-1H-benzotriazole 3-oxide–1-hydroxy-1H-benzotriazole (1/1

    P. Selvarathy Grace

    2012-08-01

    Full Text Available In the title compound, C6H5N3O·C13H11N3O, the benzotriazole ring system in the 1-benzyl-1H-benzotriazole 3-oxide (A molecule is close to being planar (r.m.s. deviation = 0.011 Å; its mean plane forms a dihedral angle of 67.56 (7° with that of the attached phenyl ring. The benzotriazole ring system in the 1-hydroxybenzotriazole (B molecule is also close to being planar (r.m.s. deviation = 0.010 Å. In the crystal, weak C—H...O and C—H...π interactions are present. The A and B molecules are linked by an O—H...N hydrogen bond.

  13. [3H]-DOB(4-bromo-2,5-dimethoxyphenylisopropylamine) and [3H] ketanserin label two affinity states of the cloned human 5-hydroxytryptamine2 receptor

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

  14. Chanabayaite, Cu2(N3C2H2)Cl(NH3,Cl,H2O,□)4, a new mineral containing triazolate anion

    Chukanov, N. V.; Zubkova, N. V.; Möhn, G.; Pekov, I. V.; Pushcharovsky, D. Yu.; Zadov, A. E.

    2015-12-01

    A new mineral, chanabayaite, has been discovered at a guano deposit located at Mt. Pabellón de Pica near the village of Chanabaya, Iquique Province, Tarapacá region, Chile. It is associated with salammoniac, halite, joanneumite, nitratine and earlier chalcopyrite. Chanabayaite occurs as blue translucent imperfect prismatic crystals, up to 0.05 × 0.1 × 0.5 mm in size, and their radial aggregates. Chanabayaite is brittle, with a Mohs' hardness of 2. The cleavage is perfect on (001) and imperfect on (100) and (010). D meas = 1.48(2) g/cm3, D calc = 1.464 g/cm3. The mineral is optically biaxial (-), α = 1.561(2), β = 1.615(3), γ = 1.620(2), 2 V meas = 25(10)°, 2 V calc = 33°. Pleochroism is strong, Z ≈ Y (deep blue) ≫ X (pale blue with gray tint). IR spectrum is given. The chemical composition (electron microprobe data for Cu, Fe and Cl; gas chromatography data for H, N, C and O) is as follows (wt %): 32.23 Cu, 1.14 Fe, 16.13 Cl, 3.1 H, 29.9 N, 12.2 C, 3.4 O, total is 98.1. The empirical formula is ( Z = 4): Cu1.92Fe0.08Cl1.72N8.09C3.85H11.66O0.81. The structural model was based on the single-crystal X-ray diffraction data ( R = 0.1627). Chanabayaite is orthorhombic, space group Imma, a = 19.484(3), b = 7.2136(10), c = 11.999(4) Å, V = 1686.5(7) Å3, Z = 2. In chanabayaite, chains of the corner-sharing Cu(l)-centered octahedra and single Cu(2)-centered octahedra are linked via 1,2,4-triazolate anions C2N3H2 -. NH3 and Cl- are additional ligands coordinating Cu2+. Chanabayaite is a transformational mineral species formed by leaching of Na and one third of Cl and partial dehydration of the protophase Na2Cu2Cl3(N3C2H2)2(NH3)2 • 4H2O. The strongest reflections in the powder X-ray diffraction pattern [ d, Å ( I, %) ( hkl)] are detected: 10.19 (100) (101), 6.189 (40) (011), 5.729 (23) (301), 5.216 (75) (211, 202), 4.964 (20) (400), 2.830 (20) (602, 413, 503), 2.611 (24) (123, 422, 404).

  15. Specificity of the activation of [3H]hemicholinium-3 binding by phospholipase A2

    Phospholipase A2 (PLA2) treatment has been shown previously to stimulate the sodium-dependent high-affinity choline uptake system as assessed by both the specific binding of [3H]hemicholinium-3 ([ 3H]HCh-3) and the uptake of [3H]choline. In the present study, the specificity of PLA2-induced stimulation upon [3H]HCh-3 binding has been examined. PLA2, as well as phospholipase C (PLC), treatment of synaptic membranes produced a dose-dependent increase in the specific binding of [3H]HCh-3 whereas neither phospholipase B nor phospholipase D had any effect. PLC-induced stimulation of [3H]HCh-3 binding resulted from a significant decrease in the Kd without a change in the maximum binding of [3H]HCh-3 binding. PLC treatment of synaptosomes resulted in an inhibition of [3H]choline uptake accompanied by an inhibition of Na+, K+-adenosine triphosphatase activity. In contrast to the increase of [3H]HCh-3 binding, the specific binding of both [3H]desipramine and [3H]mazindol was decreased by PLA2 treatment. After PLA2 treatment, [3H]HCh-3 binding was increased about 2.5-fold over basal levels in different regions of the brain. Electrolytic lesions of the medial septal nucleus and kainic acid-induced lesions of the striatum resulted in a marked reduction of [3H]HCh-3 binding in the hippocampus and the striatum, respectively. Residual [3H]HCh-3 binding in the denervated hippocampus and lesioned striatum was increased by PLA2 treatment but remained lower than that in PLA2-treated controls. Finally, atropine-induced up-regulation of [3H]HCh-3 binding in vivo was not additive with PLA2-induced stimulation. These results support the hypothesis that PLA2 might be involved in the regulation of the sodium-dependent high-affinity choline uptake

  16. Synthesis and characterization of optically pure [3H](+)-azidophenazocine ([3H](+)-AZPH), a novel photoaffinity label for sigma receptors

    [3H](+)-cis-N-(2-(4-Azidophenyl)ethyl)-2'-hydroxy-2,6-dimethyl-6,7-benzomorphan [3H]1) ([3H](+)-AZPH), a novel high affinity and high selectivity benzomorphan based photoaffinity label for sigma receptors was synthesized in 4 steps starting with optically pure (+)-normetazocine and 2-(p-azidophenyl)ethyl methanesulfonate ester. Condensation of these compounds in DMF in the presence of NaHCO3 afforded 1 in 77% yield. The tritiation precursor (+)-cis-N-(2-(4-azidophenyl)ethyl-2'-hydroxy-1',3'-dibromo-2,6-dimethyl-6,7-benzomorphan (4) for medium specific activity [3H]1 was obtained in 96% yield by bromination of 1 with 2 equivalents of bromine. The sequence of catalytic tritiation of 4, treatment of the resulting aniline ([3H]5) (13.5% radiochemical yield, specific activity 22.9 Ci/mmol) with nitrous acid followed by sodium azide afforded the target compound in 78% chemical yield. (author)

  17. 1H NMR spectroscopic identification of a glue sniffing biomarker.

    Kwon, Bobae; Kim, Siwon; Kim, Sosun; Lee, Dong-Kye; Park, Yu-Jin; Kim, Myung-Duck; Lee, Jae-Shin; Kim, Suhkmann

    2011-06-15

    Organic solvent abuse typically involves sniffing organic solvents to experience the mind-altering conditions they induce. In Republic of Korea, organic solvent abuse is a serious social problem, especially among teenagers. Several studies have addressed the effects of organic solvent abuse on mind and body, but there are no simple methods by which such abuse can be positively identified. In this report, we describe a method for analyzing toluene metabolites (toluene is the main ingredient of glue) in glue-sniffers' urine using (1)H NMR spectroscopy. Toluene is a commonly used solvent in the rubber, paint, plastics, leather, printing, and chemical industries. Inhaled toluene is metabolized to hippuric acid in the liver and excreted in the urine. Hippuric acid is known as a good biomarker for biological monitoring of toluene exposure. We have scanned hippuric acid and other toluene metabolites by NMR spectroscopy and performed statistical multivariate analysis of the data. Based on this analysis, we sought to determine parameters by which glue-sniffing (toluene inhalation) behavior may be verified. We also demonstrate the use of a pattern recognition method for accurate and efficient analysis of NMR data. In comparison to conventional methods, such as mass spectroscopy coupled with liquid chromatography or gas chromatography, nuclear magnetic resonance spectroscopy has several advantages, including simple sample preparation, non-destructive sampling, accuracy, short acquisition time, and reproducibility in the determination of urinary hippuric acid. PMID:21316881

  18. 1H homonuclear editing of rat brain using semiselective pulses

    The authors have used a semiselective Hahn spin-echo sequence of the form (1331)-tau-(2662)-tau-AQ, delivered by a surface coil to obtain high-resolution 1H NMR spectra from the brains of intact dead rats. This sequence gave suppression of the tissue water resonance by a factor of 80,000 when tau = 68 ms. Delivery of a frequency-selective Dante pulse train to the alpha-CH resonance of lactate at 4.11 ppm, simultaneously with the 2662 refocusing pulse, altered the j-modulation in the spin-coupled beta-CH3 protons. Subtraction of this spectrum from one in which the Dante was ineffective gave an edited spectrum containing only the beta-CH3 resonance of lactate at 1.31 ppm. When the position of the Dante was shifted to 3.78 ppm to selectively invert the alpha-CH protons of alanine, an edited spectrum of alanine was obtained

  19. Modeling and validating tritium transfer in a grassland ecosystem in response to 3H releases

    Tritium (3H) is a major radionuclide released in several forms (HTO, HT) by nuclear facilities under normal operating conditions. In terrestrial ecosystems, tritium can be found under two forms: tritium in tissue free water (TFWT) following absorption of tritiated water by leaves or roots and Organically Bound Tritium (OBT) resulting from TFWT incorporation by the plant organic matter during photosynthesis. In order to study transfers of tritium from atmospheric releases to terrestrial ecosystem such as grasslands, an in-situ laboratory has been set up by IRSN on a ryegrass field plot located 2 km downwind the AREVA NC La Hague nuclear reprocessing plant (North-West of France), as was done in the past for the assessment of transfer of radiocarbon in grasslands. The objectives of this experimental field are: (i) to better understand the OBT formation in plant by photosynthesis, (ii) to evaluate transfer processes of tritium in several forms (HT, HTO) from the atmosphere (air and rainwater) to grass and soil, (iii) to develop a modeling allowing to reproduce the dynamic response of the ecosystem to tritium atmospheric releases depending of variable environmental conditions. For this purpose, tritium activity measurements will be carried out in grass (monthly measurements of HTO, OBT), in air, rainwater, soil (daily measurements of HT, HTO) and CO2, H2O fluxes between soil and air compartments will be carried out. Then, the TOCATTA-c model previously developed to simulate 14C transfers to pasture on a hourly time-step basis will be adapted to take account for processes specific to tritium. The model will be tested by a comparison between simulated results and measurements. The objectives of this presentation are (1) to present the organization of the experimental design of the VATO study (Validation of TOCATTA) dedicated to transfers of tritium in a grassland ecosystem, (2) to document the major assumptions, conceptual modelling and mathematical formulations of

  20. First-principles study of structural, electronic and thermodynamic properties of EuMg{sub 2} and EuMg{sub 2}H{sub 6}

    Bian, Nan; Mo, Zhou-Sheng; Pan, Rong-Kai; Wang, Ming-Hui; Li, Peng-Bo [School of Chemistry and Chemical Engineering, Guangxi University, Nanning 530004 (China); Tang, Bi-Yu, E-mail: tangbiyu@gxu.edu.cn [School of Chemistry and Chemical Engineering, Guangxi University, Nanning 530004 (China); Department of Physics, Xiangtan University, Hunan Province 411105 (China)

    2013-02-15

    Within framework of the density functional theory, the structural and electronic properties of EuMg{sub 2} and its hydride EuMg{sub 2}H{sub 6} have been investigated. The calculated structural parameters are in good agreement with the experimental results, and the obtained formation enthalpies indicate that the stability of EuMg{sub 2} is lower than that of EuMg{sub 2}H{sub 6}. The calculated electronic structures show that both compounds exhibit a strong spin polarization feature near the Fermi level owing to the localized Eu-f electrons, and the EuMg{sub 2}H{sub 6} demonstrates mainly ionic characteristic. For thermodynamics of hydrogenation/dehydrogenation process of this system, the calculated reaction enthalpies along possible five reaction routes show that the most possible hydrogenation pathway is EuMg{sub 2}+3H{sub 2}{yields}EuMg{sub 2}H{sub 6}, while the favorable dehydrogenation pathway is EuMg{sub 2}H{sub 6}{yields}EuH{sub 2}+2Mg+2H{sub 2}. - The charge difference distribution (e/Bohr{sup 3}) (a) on (1010) plane of EuMg{sub 2}, (b) on (110) and (c) (020) planes of its hydride EuMg{sub 2}H{sub 6}. Highlights: Black-Right-Pointing-Pointer The Eu-f electron has important effects on stability and hydrogen storage behavior. Black-Right-Pointing-Pointer The hydride exhibits primary ionic characteristics. Black-Right-Pointing-Pointer Three types of Mg--H bonding display also obvious ionic feature with some covalence. Black-Right-Pointing-Pointer The dehydrogenation temperature of EuMg{sub 2}H{sub 6} is further determined.

  1. Groundwater dating with 3H and SF6 in relation to mixing patterns, transport modelling and hydrochemistry

    Zuber, A.; Witczak, S.; Róaski, K.; Liwka, I.; Opoka, M.; Mochalski, P.; Kuc, T.; Karlikowska, J.; Kania, J.; Jackowicz-Korczyski, M.; Duliski, M.

    2005-07-01

    A comprehensive study of a sandy aquifer of deltaic origin in southern Poland included water chemistry, isotopes, dissolved trace gases and transport modelling. Tritium, sulphur hexafluoride (SF6) and freons (F-11, F-12 and F-113) showed the presence of modern waters in the recharge areas and shallow confined parts of the aquifer. The presence of older Holocene waters farther from the recharge areas was indicated by lack of 3H, SF6 contents 0.02 fmol l-1 and relatively low 14C values. The discharge from the system is by upward seepage in the valley of a major river. Pre-Holocene waters of a cooler climate, identified on the basis of 18O, 2H, 14C, Ne and Ar data, were found in some distant wells. Concentrations of N2, Ne and Ar determined by gas chromatography were used for calculating the noble gas temperatures, air excess needed for correction of SF6, and nitrogen content released by denitrification process. The time series of 3H content available for some wells supplied quantitative information on age distributions and the total mean ages of flow through the unsaturated and saturated zones. The derived 3H age distributions turned out to be very wide, with mean values in the range of about 30 to 160 years. For each well with determined 3H age, the SF6 data showed either a lower age range or the possibility of a lower age as expected due to shorter travel times of SF6 through the unsaturated zone, which most probably also resulted in different types of age distributions of these tracers. Freons appeared to be of little use for individual age determinations. A quantitative estimation of two-component mixing from SF63H relations is not possible unless the travel time of 3H through the unsaturated zone is comparable to that of SF6. The ratio of integrals of the response function over the age range with tracer and the whole response function yields the ratio of water with tracer to total flow of water. That ratio is a tracer-dependent function of time. Transport

  2. [3H]methylcarbamylcholine, a new radioligand for studying brain nicotinic receptors

    A new radioligand, [3H]methylcarbamylcholine, has been developed for the study of the nicotinic cholinergic and nicotine-like binding sites in rat brain membranes. A Scatchard analysis with the radioligand yielded a Ksub(d) of 1.1 x 10-9 M and a Bsub(max) of 4.0 x 10-14 moles/mg protein which compares with a lower affinity site for (-)-[3H]nicotine having a Ksub(d) of 3 x 10-9 M and a Bsub(max) of 2x 10-14 moles/mg. Comparable values for the Ksub(d) were obtained from a Hill plot and from calculations based on rate constants for association and dissociation. A comparison of the binding affinities of various nicotine analogues, nicotinic cholinergic agents, and other neurotropic agents revealed a close similarity between the two radioligands, with the exception that quaternization of nicotine or carbamate esters increased affinity by at least an order of magnitude with [3H]methylcarbamylcholine and resulted in a comparable decrease in affinity with [3H]nicotine as the ligand. The binding of [3H]methylcarbamylcholine, like [3H]nicotine, was not displaceable by muscarinic cholinergic antagonists. It was concluded that, although [3H]methylcarbamylcholine and [3H]nicotine bind to a common receptor in brain, the functional and chemical characteristics of the receptor(s) differ in some respects from peripheral nicotinic cholinergic receptors. (author)

  3. Morphine enhances the release of /sup 3/H-purines from rat brain cerebral cortical prisms

    Wu, P.H.; Phillis, J.W.; Yuen, H.

    1982-10-01

    In vitro experiments have shown that /sup 3/H-purines can be released from /sup 3/H-adenosine preloaded rat brain cortical prisms by a KCl-evoked depolarization. The KCl-evoked release of /sup 3/H-purines is dependent on the concentration of KCl present in the superfusate. At concentrations of 10(-7) approximately 10(-5)M morphine did not influence the basal release of /sup 3/H-purines from the prisms, although it enhanced the KCl-evoked release of /sup 3/H-purines. The enhancement of KCl-evoked /sup 3/H-purine release by morphine was concentration-dependent and was antagonized by naloxone, suggesting the involvement of opiate receptors. Uptake studies with rat brain cerebral cortical synaptosomes show that morphine is a very weak inhibitor of adenosine uptake. Comparisons with dipyridamole, a potent inhibitor of adenosine uptake, suggest that this low level of inhibition of the uptake did not contribute significantly to the release of /sup 3/H-purine by morphine seen in our experiments. It is therefore suggested that morphine enhances KCl-evoked /sup 3/H-purine release by an interaction with opiate receptors and that the resultant increase in extracellular purine (adenosine) levels may account for some of the actions of morphine.

  4. Morphine enhances the release of 3H-purines from rat brain cerebral cortical prisms

    In vitro experiments have shown that 3H-purines can be released from 3H-adenosine preloaded rat brain cortical prisms by a KCl-evoked depolarization. The KCl-evoked release of 3H-purines is dependent on the concentration of KCl present in the superfusate. At concentrations of 10(-7) approximately 10(-5)M morphine did not influence the basal release of 3H-purines from the prisms, although it enhanced the KCl-evoked release of 3H-purines. The enhancement of KCl-evoked 3H-purine release by morphine was concentration-dependent and was antagonized by naloxone, suggesting the involvement of opiate receptors. Uptake studies with rat brain cerebral cortical synaptosomes show that morphine is a very weak inhibitor of adenosine uptake. Comparisons with dipyridamole, a potent inhibitor of adenosine uptake, suggest that this low level of inhibition of the uptake did not contribute significantly to the release of 3H-purine by morphine seen in our experiments. It is therefore suggested that morphine enhances KCl-evoked 3H-purine release by an interaction with opiate receptors and that the resultant increase in extracellular purine (adenosine) levels may account for some of the actions of morphine

  5. Measurement of specific [3H]-ouabain binding to different types of human leucocytes

    Boon, Arnold; Oh, V M; Taylor, John E.; Johansen, Torben; Aronson, J K; Grahame-Smith, D G

    1984-01-01

    We have studied the specific binding of [3H]-ouabain to intact mononuclear leucocytes (82% lymphocytes) and polymorphonuclear leucocytes. In both types of cells [3H]-ouabain binding was saturable, confined to a single site of high affinity, slow to reach equilibrium, slow to reverse, temperature-...

  6. Behavior of substances labeled with /sup 3/H-proline and /sup 3/H-fucose in the cellular processes of odontoblasts and ameloblasts

    Warshawsky, H.; Josephsen, K.

    1981-05-01

    Odontoblasts are cells with single cytoplasmic processes that grow longer as more dentin is elaborated. Ameloblasts also have single processes and it has been postulated that they too grow longer as more enamel is made. Support for this hypothesis was obtained using rat incisors to investigate the behavior of substances labeled with /sup 3/H-proline and /sup 3/H-fucose. A comparison was made between odontoblasts, which have processes known to grow and remain within the dentin, and the ameloblasts whose Tomes' processes are hypothesized to grow and leave remnants in the completed enamel. With /sup 3/H-proline, the odontoblast bodies are labeled at the early time intervals. With /sup 3/H-fucose, the cell bodies are labeled at the early intervals and the newly formed glycoproteins are deposited into the predentin. Almost immediately, these are progressively added to the dentin at the calcification front. With time a gradient of labeling extends from the unlabeled dentin toward the odontoblast bodies. Unlike the behavior of labeled proteins, by 1 and 2 days labeled glycoproteins appear along the entire length of the odontoblast processes. In the enamel, no Tomes' processes are present during maturation. With /sup 3/H-proline, reactions are adjacent to the cells and diffuse toward, but do not reach the dentino-enamel junction by 1 and 2 days. With /sup 3/H-fucose, reactions appear over the enamel near the cells. By 1 and 2 days no diffusive pattern is seen, but grains are concentrated near the dentino-enamel junction, in a region containing holes known to be the beginning of Tomes' processes. Since odontoblast glycoproteins migrate along odontoblast processes, it was postulated that cytoplasmic remnants were present in enamel along which ameloblast glycoproteins could also migrate to reach the holes at the dentino-enamel junction.

  7. Behavior of substances labeled with 3H-proline and 3H-fucose in the cellular processes of odontoblasts and ameloblasts

    Odontoblasts are cells with single cytoplasmic processes that grow longer as more dentin is elaborated. Ameloblasts also have single processes and it has been postulated that they too grow longer as more enamel is made. Support for this hypothesis was obtained using rat incisors to investigate the behavior of substances labeled with 3H-proline and 3H-fucose. A comparison was made between odontoblasts, which have processes known to grow and remain within the dentin, and the ameloblasts whose Tomes' processes are hypothesized to grow and leave remnants in the completed enamel. With 3H-proline, the odontoblast bodies are labeled at the early time intervals. With 3H-fucose, the cell bodies are labeled at the early intervals and the newly formed glycoproteins are deposited into the predentin. Almost immediately, these are progressively added to the dentin at the calcification front. With time a gradient of labeling extends from the unlabeled dentin toward the odontoblast bodies. Unlike the behavior of labeled proteins, by 1 and 2 days labeled glycoproteins appear along the entire length of the odontoblast processes. In the enamel, no Tomes' processes are present during maturation. With 3H-proline, reactions are adjacent to the cells and diffuse toward, but do not reach the dentino-enamel junction by 1 and 2 days. With 3H-fucose, reactions appear over the enamel near the cells. By 1 and 2 days no diffusive pattern is seen, but grains are concentrated near the dentino-enamel junction, in a region containing holes known to be the beginning of Tomes' processes. Since odontoblast glycoproteins migrate along odontoblast processes, it was postulated that cytoplasmic remnants were present in enamel along which ameloblast glycoproteins could also migrate to reach the holes at the dentino-enamel junction

  8. Inelastic neutron scattering study of proton dynamics in Cs3H(SeO4)2 and Rb3H(SeO4)2

    The proton dynamics of the Cs3H(SeO4)2 and Rb3H(SeO4)2 have been studied by inelastic neutron scattering in a temperature range from 5 K to 60 K. The results are discussed in comparison with the isostructural acid sulphates, however the dynamics of the selenates is quite different. The splitting of selenate bands at low temperatures for both Cs and Rb salts indicate a phase transition to low symmetry. The anomalous temperature dependence of hydrogen bond bending modes in the Cs salt is discussed in the framework of interactions between strongly anharmonic stretching modes and bending vibrations. (orig.)

  9. A 1H NMR study of human calcitonin in solution

    Human calcitonin (hCT) has been investigated by NMR at 400 MHz in DMSOd6 and in an 85% DMSOd6-15% 1H2O (v/v) cryoprotective mixture. All backbone and side-chain resonances have been assigned and the secondary structure has been determined in both solvents. In DMSOd6, the simultaneous presence of dαN, dNN, and some specific weak medium-range nuclear Overhauser effects, together with the amide temperature coefficients and the analysis of the NH-αCH spin-spin coupling constants, indicates that hCT is highly flexible but with three domains (comprising segments Asn3-Gly10, Gln14-Thr21, and Thr25-Ala31) in extended conformations which dynamically transform into isolated β turns in the N- and C-terminal regions and into adjacent tight turns, resembling a 310 helix structure, in the central part. The DMSO-water mixture rigidifies the polypeptide chain, favoring and ordered, extended conformation. NOESY data indicate the presence of a short double-stranded antiparallel β sheet in the central region made by residues 16-21 and connected by a two-residue hairpin loop formed by residues 18 and 19. Two tight turns, formed by residues 3-6 and 28-31, were also identified. The central β sheet does not favor an amphipathic distribution of the residues as found for salmon calcitonin. This is in agreement with the smaller tendency of hCT to form the amphipathic α helix, postulated to be responsible for the interaction of hCT with lipids. The possible role of the cis-trans isomerism of Pro is discussed

  10. Binding of ( sup 3 H)idazoxan and of its methoxy derivative ( sup 3 H) RX821002 in human fat cells: ( sup 3 H)idazoxan but not ( sup 3 H) RX821002 labels additional non-alpha 2-adrenergic binding sites

    Langin, D.; Paris, H.; Lafontan, M. (Universite Paul Sabatier, Toulouse (France))

    1990-06-01

    Binding studies were carried out in human fat cell membranes with two alpha 2-adrenergic antagonists, (3H)idazoxan and its methoxy derivative (3H)RX821002. Inhibition studies with epinephrine enantiomers indicate that (3H)RX821002 only binds to alpha 2-adrenoceptors, whereas (3H)idazoxan labels alpha 2-adrenoceptors and additional nonadrenergic sites (NAIBS). NAIBS and alpha 2-adrenoceptors display different affinities towards drugs from various chemical families. Imidazoline and some guanidine derivatives exhibit a high affinity for NAIBS. Pharmacological studies of human NAIBS indicate that they are slightly different from those previously reported in the rabbit, suggesting the existence of several subtypes of NAIBS. Furthermore, NAIBS are different from the previously described imidazoline-preferring sites. (3H)idazoxan and (3H)RX821002 saturation analyses were performed in human adipocytes from different anatomical locations, in order to compare the number of NAIBS and alpha 2-adrenoceptors. Although there was an important variation in NAIBS and alpha 2-adrenoceptor numbers in the studied samples, a very poor correlation was obtained between the Bmax values of the two sites. Moreover, alkylation of alpha 2-adrenoceptors by phenoxybenzamine produces a 90% reduction in accessible (3H)RX821002 binding sites, without modification of (3H)idazoxan binding. These data show that NAIBS are not closely related to the alpha 2-adrenergic molecule. In addition, benextramine appears to be a reversible competitor at NAIBS. (3H)idazoxan binding, but not (3H)RX821002 binding, is sensitive to K+, suggesting that the domains involved in the ligand-NAIBS interaction are different from those involved in the ligand-alpha 2-adrenoceptor interaction.

  11. Photoaffinity labeling of the dopamine reuptake carrier protein with 3-azido 3H GBR-12935

    A high affinity tritiated azido-diphenylpiperazine derivative, 3-azido 3H GBR-12935, was synthesized as a potential photoaffinity probe of the dopamine transporter. Initially, the reversible binding of 3-azido 3H GBR-12935 to crude synaptosomal membranes from the rat striatum was characterized. Specific binding was sodium dependent and inhibited by a variety of drugs that are known to potently inhibit dopamine uptake. Other neurotransmitter uptake inhibitors, as well as cis-flupenthixol, a potent inhibitor of 3H GBR-12935 binding to piperazine binding sites, failed to inhibit specific binding at concentrations of less than or equal to 10 microM. A good correlation was observed between the relative potencies of these drugs in inhibiting dopamine uptake into synaptosomes and in inhibiting specific 3-azido 3H GBR-12935 binding to rat striatal membranes. These data suggest that 3-azido 3H GBR-12935, like other diphenylpiperazines such as 3H GBR-12935 and 3H GBR-12909, binds primarily to the dopamine transporter under defined assay conditions. After UV photolysis of crude synaptosomal membranes preincubated with 3-azido 3H GBR-12935 (1-2 nM), a single radiolabeled polypeptide with an apparent molecular mass of 80 kDa was observed by sodium dodecyl sulfate-polyacrylamide gel electrophoresis and fluorography. Photoincorporation of 3-azido 3H GBR-12935 into this polypeptide was inhibited selectively by compounds that inhibit the uptake of dopamine and was completely dependent on the presence of Na+. No photolabeled proteins were observed when cerebellar membranes were substituted for striatal membranes. Essentially complete adsorption of the radiolabeled 80-kDa polypeptide to wheat germ agglutinin and elution with N-acetyl-D-glucosamine strongly suggest that the dopamine transporter polypeptide photolabeled by 3-azido 3H GBR-12935 is glycosylated

  12. Electrochromic properties of multicolored novel polymer synthesized via combination of benzotriazole and N-functionalized 2,5-di(2-thienyl)-1H-pyrrole units

    Synthesis of new conducting polymers is desired since their electrochemical and optical properties enable them to be used as active layers in many device applications. Benzotriazole and N-functionalized 2,5-di(2-thienyl)-1H-pyrrole (SNS Series) containing polymers showed very promising results as electrochromic materials. In order to observe the effect of the combination of these two units, three new monomers; 2-(6-(2,5-bis(5-methylthiophen-2-yl)-1H-pyrrol-1-yl)hexyl)-4,7-di (thiophen-2-yl)-2H benzo[d][1,2,3]triazole (M1), 2-(6-(2,5-di(thiophen-2-yl)-1H-pyrrol-1-yl)hexyl)-4,7-di(thiophen-2-yl) -2H-benzo[d][1,2,3]triazole (M2) and 2-(6-(2,5-di(thiophen-2-yl)-1H-pyrrol-1-yl)hexyl)-4,7-bis (5-methylthiophen-2-yl)-2H-benzo[d][1,2,3]triazole (M3) were synthesized. To better characterize the electronic and spectroscopic properties of the monomers, density functional theory (DFT) and its time-dependent generalization (TD-DFT) were used to calculate their vertical ionization potentials, vertical electron affinity and to simulate and interpret their infrared and UV-vis spectra. The monomers were electrochemically polymerized and the resultant polymers were characterized with cyclic voltammetry and UV-vis-NIR spectroscopy techniques. An electrochromic device was constructed with electrochemical polymer of M2. The device switched between red and blue colors and showed exceptional optical memory

  13. Detailed Studies of Hydrocarbon Radicals: C2H Dissociation

    Wittig, Curt

    2014-10-06

    A novel experimental technique was examined whose goal was the ejection of radical species into the gas phase from a platform (film) of cold non-reactive material. The underlying principle was one of photo-initiated heat release in a stratum that lies below a layer of CO2 or a layer of amorphous solid water (ASW) and CO2. A molecular precursor to the radical species of interest is deposited near or on the film's surface, where it can be photo-dissociated. It proved unfeasible to avoid the rampant formation of fissures, as opposed to large "flakes." This led to many interesting results, but resulted in our aborting the scheme as a means of launching cold C2H radical into the gas phase. A journal article resulted that is germane to astrophysics but not combustion chemistry.

  14. 2H NMR studies of supercooled and glassy aspirin

    Nath, R.; Nowaczyk, A.; Geil, B.; Bohmer, R.

    2007-11-01

    Acetyl salicylic acid, deuterated at the methyl group, was investigated using 2H-NMR in its supercooled and glassy states. Just above the glass transition temperature the molecular reorientations were studied using stimulated-echo spectroscopy and demonstrated a large degree of similarity with other glass formers. Deep in the glassy phase the NMR spectra look similar to those reported for the crystal [A. Detken, P. Focke, H. Zimmermann, U. Haeberlen, Z. Olejniczak, Z. T. Lalowicz, Z. Naturforsch. A 50 (1995) 95] and below 20 K they are indicative for rotational tunneling with a relatively large tunneling frequency. Measurements of the spin-lattice relaxation times for temperatures below 150 K reveal a broad distribution of correlation times in the glass. The dominant energy barrier characterizing the slow-down of the methyl group is significantly smaller than the well defined barrier in the crystal.

  15. Doping dependent plasmon dispersion in 2 H -transition metal dichalcogenides

    Müller, Eric; Büchner, Bernd; Habenicht, Carsten; König, Andreas; Knupfer, Martin; Berger, Helmuth; Huotari, Simo

    2016-07-01

    We report the behavior of the charge carrier plasmon of 2 H -transition metal dichalcogenides (TMDs) as a function of intercalation with alkali metals. Intercalation and concurrent doping of the TMD layers have a substantial impact on plasmon energy and dispersion. While the plasmon energy shifts are related to the intercalation level as expected within a simple homogeneous electron gas picture, the plasmon dispersion changes in a peculiar manner independent of the intercalant and the TMD materials. Starting from a negative dispersion, the slope of the plasmon dispersion changes sign and grows monotonously upon doping. Quantitatively, the increase of this slope depends on the orbital character (4 d or 5 d ) of the conduction bands, which indicates a decisive role of band structure effects on the plasmon behavior.

  16. 2H and 18O Freshwater Isoscapes of Scotland

    Meier-Augenstein, Wolfram; Hoogewerff, Jurian; Kemp, Helen; Frew, Danny

    2013-04-01

    Scotland's freshwater lochs and reservoirs provide a vital resource for sustaining biodiversity, agriculture, food production as well as for human consumption. Regular monitoring of freshwaters by the Scottish Environment Protection Agency (SEPA) fulfils legislative requirements with regards to water quality but new scientific methods involving stable isotope analysis present an opportunity combining these mandatory monitoring schemes with fundamental research to inform and deliver on current and nascent government policies [1] through gaining a greater understanding of Scottish waters and their importance in the context of climate change, environmental sustainability and food security. For example, 2H and 18O isoscapes of Scottish freshwater could be used to underpin research and its applications in: • Climate change - Using longitudinal changes in the characteristic isotope composition of freshwater lochs and reservoirs as proxy, isoscapes will provide a means to assess if and how changes in temperature and weather patterns might impact on precipitation patterns and amount. • Scottish branding - Location specific stable isotope signatures of Scottish freshwater have the potential to be used as a tool for provenancing and thus protecting premium Scottish produce such as Scottish beef, Scottish soft fruit and Scottish Whisky. During 2011 and 2012, with the support of SEPA more than 110 samples from freshwater lochs and reservoirs were collected from 127 different locations across Scotland including the Highlands and Islands. Here we present the results of this sampling and analysis exercise isotope analyses in form of 2H and 18O isoscapes with an unprecedented grid resolution of 26.5 × 26.5 km (or 16.4 × 16.4 miles). [1] Adaptation Framework - Adapting Our Ways: Managing Scotland's Climate Risk (2009): Scotland's Biodiversity: It's in Your Hands - A strategy for the conservation and enhancement of biodiversity in Scotland (2005); Recipe For Success - Scotland

  17. Nonempirical LCAO-MO-SCF calculations of geometric structure and force field of Be2H4 molecule and Be2H3+ ion

    Determination of equilibrium geometry, of the most general force field and frequencies of normal oscillations of Be2H4 molecule and Be2H3+ ion have been carried out. The ''Orbital 8'' programme has been used for nonempirical calculations on the basis of linear combinations of nodalless gauss functions. It is shown that flat bridge Dsub(2h) symmetry configuration is the only one of nuclei in Be2H4 molecule and linear configuration of D infinity h symmetry in Be2H3+ ion. A complete set of molecular constants of Be2H4 and Be2H3+ is obtained, which permits to carry out calculations of thermodynamical functions of these compounds by the methods of statistical physics

  18. Methodological issues in the preparation and assay of platelet 3H-imipramine binding.

    Severson, J A; Schneider, L S; Fredrickson, E R

    1990-07-01

    Several methodological factors in the preparation of platelets and the determination of platelet 3H-imipramine (3H-IMI) binding were examined. The ionic composition of the assay significantly affected platelet 3H-IMI binding. Approximately 25% of the specific binding of 3H-IMI to intact platelet preparations was retained in the absence of sodium and chloride ions. The addition of sodium ions enhanced the specific binding of 3H-IMI, but the addition of chloride in the presence of sodium had a more pronounced effect, enhancing binding approximately five-fold over that observed with the addition of sodium. Sodium was the only cation tested that enhanced binding. Only halides enhanced binding in the presence of sodium with the following order of potency: Cl- greater than Br- greater than I- = F-. Ions increased the density of binding sites (Bmax) and did not affect the affinity of the binding sites for 3H-IMI. In the presence of sodium and chloride, the use of serotonin (5HT) to define nonspecific binding in saturation experiments resulted in lower binding densities (Bmax) than when desipramine was used to define nonspecific binding. The component of binding that was insensitive to 5HT was roughly equal to the Bmax of 3H-IMI binding obtained in the absence of sodium and chloride using desipramine to define nonspecific binding. Overall, these data suggest that not all 3H-IMI binding that is displaced by desipramine is related to serotonergic mechanisms, and suggest that 5HT is a better choice than desipramine for the determination of the nonspecific binding of 3H-IMI. In addition, the binding of 3H-IMI to different platelet preparations was compared. The binding of 3H-IMI to intact platelets was less than that obtained using lysed platelet membranes when data were expressed per mg protein. The Coomassie Blue dye-binding method to determine platelet protein resulted in greater Bmax values than were obtained with the Folin phenol reagent method. The method of platelet

  19. Automated data processing of { 1H-decoupled} 13C MR spectra acquired from human brain in vivo

    Shic, Frederick; Ross, Brian

    2003-06-01

    In clinical 13C infusion studies, broadband excitation of 200 ppm of the human brain yields 13C MR spectra with a time resolution of 2-5 min and generates up to 2000 metabolite peaks over 2 h. We describe a fast, automated, observer-independent technique for processing { 1H-decoupled} 13C spectra. Quantified 13C spectroscopic signals, before and after the administration of [1- 13C]glucose and/or [1- 13C]acetate in human subjects are determined. Stepwise improvements of data processing are illustrated by examples of normal and pathological results. Variation in analysis of individual 13C resonances ranged between 2 and 14%. Using this method it is possible to reliably identify subtle metabolic effects of brain disease including Alzheimer's disease and epilepsy.

  20. Diaquabis(4-carboxy-2-ethyl-1H-imidazole-5-carboxylato-κ2N3,O4cadmium dihydrate

    Gang Zhang

    2011-07-01

    Full Text Available The asymmetric unit of the title compound, [Cd(C7H7N2O42(H2O2]·2H2O, consists of one CdII ion, one 4-carboxy-2-ethyl-1H-imidazole-5-carboxylate anion, one coordinated water molecule and one lattice water molecule. The CdII ion lies on a twofold axis, and is hexacoordinated by four O atoms from water molecules and carboxylate groups and two N atoms from two imidazole rings, in a distorted octahedral arrangement. An extensive framework of N—H...O and O—H...O hydrogen bonds with the participation of coordinated and free water molecules is found in the crystal structure, which contributes to the formation of a three-dimensional structure.

  1. Sterically demanding aryloxides as supporting ligands in organoactinide chemistry. Synthesis, structural characterization, and reactivity of Th(O-2,6-t-Bu2C6H3)2(CH2SiMe3)2 and formation of the trimeric thorium hydride Th3H6(O-2,6-t-Bu2C6H3)6

    Reactions of ThBr4(THF)4 with 2 equiv of KOAr (Ar = 2,6-t-Bu2C6H3) produces the bis-(aryloxide) complex ThBr2(OAr)2(THF)2(1) in 67% yield. Alkylation of 1 with 2 equiv of Me3SiCH2MgCl allows the isolation of Th(OAr)2(CH2SiMe3)2 (2) in 61% yield. Thermolysis of 2 (benzene, 60 degree C, 36 h) in the presence of NEt3 results in the formation of the cyclometalated ligand redistribution product Th(OC6H3-t-BuCMe2CH2)(OAr)2 (3). Reaction of 2 with 1 equiv of 2,6-dimethylphenyl isocyanate leads to insertion into the Th-C bond to yield (ArO)2Th[C(=NR)CH2SiMe3] (CH2SiMe3) (4; R = 2,6-Me2C6H3). Aminolysis of 2 with 2 equiv of 2,6-diisopropylaniline allows the isolation of the bis(amido) species TH(OAr)2(NH-2,6-i-Pr2C6H3)2 (5) in 92% yield. 2 reacts with dihydrogen (1.5 atm) over a period of 7 days to form the trimeric dihydride complex Th3(μ3-H)2(μ2-H)4(OAr)6 (6). In the presence of 1 equiv of [HNMe2Ph][B(C6F5)4], 2 catalyzes the hydrogenation of 1-hexene (Nt = 1 h-1), while 6 is found to be a single-component catalyst for the analogous process (Nt = 3 h-1). Complexes 1-6 have been characterized by 1H NMR and IR spectroscopy, microanalysis, and, in the case of 2 and 6, by single-crystal X-ray diffraction studies. Results are presented in this paper. 45 refs., 2 figs., 5 tabs

  2. Depletion of [3H]methyltrienolone cytosol binding in glucocorticoid-induced muscle atrophy (42001)

    The present study was undertaken to determine cytosol binding properties of [3H]methyltrienolone, a synthetic androgen, in comparison with [3]dexamethasone, a synthetic glucocorticoid, under conditions of glucocorticoid excess in skeletal muscle. Male hypophysectomized rats received either seven daily subcutaneous injections of cortisone acetate (CA) (100 mg x kg-1 body wt) or the vehicle, 1% carboxymethyl cellulose. Following treatment, both [3H]dexamethansone and [3H]methyltrienolone-receptor concentrations were decreased from those in vehicle-treated rats by more than 90 and 80%, respectively, in CA-treated animals. Scatchard analysis of [3H]methyltrienolone binding in muscles of vehicle-treated animals became nonlinear at high concentrations of labeled ligand and were reanalyzed by a two-component binding model. The lower affinity, higher capacity component, which was attributed to binding of methyltrienolone to a dexamethasone component, which was attributed to binding of methyltrienolone to a dexamethasone component, disappeared in muscles of CA-treated rats and Scatchard plots were linear. Receptor concentrations of the higher affinity lower capacity methyltrienolone component were similar in muscles of vehicle-treated and CA-treated groups. From competition studies, the high relative specificities of glucocorticoids for [3H]methyltrienolone binding in muscles of vehicle-treated animals were markedly reduced by CA treatment. In addition, the binding specificity data also showed strong competition by progesterone and methyltrienolone for [3H]dexamethasone binding and estradiol-17β for [3H]methyltrienolone binding

  3. APOBEC3H polymorphisms and susceptibility to HIV-1 infection in an Indian population.

    Naruse, Taeko K; Sakurai, Daisuke; Ohtani, Hitoshi; Sharma, Gaurav; Sharma, Surendra K; Vajpayee, Madhu; Mehra, Narinder K; Kaur, Gurvinder; Kimura, Akinori

    2016-03-01

    Human APOBEC3H (A3H) is a member of APOBEC cytidine deaminase family intensively constraining the HIV-1 replication. A3H is known to be polymorphic with different protein stability and anti-HIV-1 activity in vitro. We recently reported that A3H haplotypes composed of two functional polymorphisms, rs139292 (N15del) and rs139297 (G105R), were associated with the susceptibility to HIV-1 infection in Japanese. To confirm the association of A3H and HIV-1 infection in another ethnic group, a total of 241 HIV-1-infected Indian individuals and ethnic-matched 286 healthy controls were analyzed for the A3H polymorphisms. The frequency of 15del allele was high in the HIV-1-infected subjects as compared with the controls (0.477 vs 0.402, odds ratio (OR)=1.36, P=0.014). Haplotype analysis showed that the frequencies of 15del-105R was high (0.475 vs 0.400, OR=1.36, permutation P=0.037) in the HIV-1-infected subjects, confirming the association of A3H polymorphisms with the susceptibility to HIV-1 infection. PMID:26559750

  4. Quantitative autoradiography of 3H-nomifensine binding sites in rat brain

    The distribution of 3H-nomifensine binding sites in the rat brain has been studied by quantitative autoradiography. The binding of 3H-nomifensine to caudate putamen sections was saturable, specific, of a highly affinity (Kd = 56 nM) and sodium-dependent. The dopamine uptake inhibitors benztropine, nomifensine, cocaine, bupropion and amfonelic acid were the most potent competitors of 3H-nomifensine binding to striatal sections. The highest levels of (benztropine-displaceable) 3H-nomifensine binding sites were found in the caudate-putamen, the olfactory tubercle and the nucleus accumbens. 6-Hydroxy-dopamine-induced lesion of the ascending dopaminergic bundle resulted in a marked decrease in the 3H-ligand binding in these areas. Moderately high concentrations of the 3H-ligand were observed in the bed nucleus of the stria terminalis, the anteroventral thalamic nucleus, the cingulate cortex, the lateral septum, the hippocampus, the amygdala, the zona incerta and some hypothalamic nuclei. There were low levels of binding sites in the habenula, the dorsolateral geniculate body, the substantia nigra, the ventral tegmental area and the periaqueductal gray matter. These autoradiographic data are consistent with the hypothesis that 3H-nomifensine binds primarily to the presynaptic uptake site for dopamine but also labels the norepinephrine uptake site. 33 references, 2 figures, 1 table

  5. Quantitative autoradiography of /sup 3/H-nomifensine binding sites in rat brain

    Scatton, B.; Dubois, A.; Dubocovich, M.L.; Zahniser, N.R.; Fage, D.

    1985-03-04

    The distribution of /sup 3/H-nomifensine binding sites in the rat brain has been studied by quantitative autoradiography. The binding of /sup 3/H-nomifensine to caudate putamen sections was saturable, specific, of a highly affinity (Kd = 56 nM) and sodium-dependent. The dopamine uptake inhibitors benztropine, nomifensine, cocaine, bupropion and amfonelic acid were the most potent competitors of /sup 3/H-nomifensine binding to striatal sections. The highest levels of (benztropine-displaceable) /sup 3/H-nomifensine binding sites were found in the caudate-putamen, the olfactory tubercle and the nucleus accumbens. 6-Hydroxy-dopamine-induced lesion of the ascending dopaminergic bundle resulted in a marked decrease in the /sup 3/H-ligand binding in these areas. Moderately high concentrations of the /sup 3/H-ligand were observed in the bed nucleus of the stria terminalis, the anteroventral thalamic nucleus, the cingulate cortex, the lateral septum, the hippocampus, the amygdala, the zona incerta and some hypothalamic nuclei. There were low levels of binding sites in the habenula, the dorsolateral geniculate body, the substantia nigra, the ventral tegmental area and the periaqueductal gray matter. These autoradiographic data are consistent with the hypothesis that /sup 3/H-nomifensine binds primarily to the presynaptic uptake site for dopamine but also labels the norepinephrine uptake site. 33 references, 2 figures, 1 table.

  6. High affinity binding of [3H]cocaine to rat liver microsomes

    ]3H]cocaine bound reversible, with high affinity and stereospecificity to rat liver microsomes. Little binding was detected in the lysosomal, mitochondrial and nuclear fractions. The binding kinetics were slow and the kinetically calculated K/sub D/ was 2 nM. Induction of mixed function oxidases by phenobarbital did not produce significant change in [3H]cocaine binding. On the other hand, chronic administration of cocaine reduced [3H]cocaine binding drastically. Neither treatment affected the affinity of the liver binding protein for cocaine. Microsomes from mouse and human livers had less cocaine-binding protein and lower affinity for cocaine than those from rat liver. Binding of [3H]cocaine to rat liver microsomes was insensitive to monovalent cations and > 10 fold less sensitive to biogenic amines than the cocaine receptor in rat striatum. However, the liver protein had higher affinity for cocaine and metabolites except for norcocaine. Amine uptake inhibitors displaced [3H]cocaine binding to liver with a different rank order of potency than their displacement of [3H]cocaine binding to striatum. This high affinity [3H]cocaine binding protein in liver is not likely to be monooxygenase, but may have a role in cocaine-induced hepatotoxicity

  7. [3H] glycogen hydrolysis in brain slices: responses to meurotransmitters and modulation of noradrenaline receptors

    Different agents have been investigated for their effects on [3H] glycogen synthesized in mouse cortical slices. Of these noradrenaline, serotonin and histamine induced clear concentration-dependent glycogenesis. [3H] glycogen hydrolysis induced by noradrenaline appears to be mediated by beta-adrenergic receptors because it is completely prevented by timolol, while phentolamine is ineffective. It seems to involve cyclic AMP because it is potentiated in the presence of isobutylmethylxanthine; in addition dibutyryl cyclic AMP (but not dibutyryl cyclic GMP) promotes glycogenolysis. Lower concentrations of noradrenaline were necessary for [3H] glycogen hydrolysis (ECsub(50) 0.5μM) than for stimulation of cyclic AMP accumulation (ECsub(50) = 8μM). After subchronic reserpine treatment the concentration-response curve to noradrenaline was significantly shifted to the left (ECsub(50) = 0.09 +- 0.02 μM as compared with 0.49 +- 0.08μM in saline-pretreated mice) without modifications of either the basal [3H] glycogen level, maximal glycogenolytic effect, or the dibutyryl cAMP-induced glycogenolytic response. In addition to noradrenaline, clear concentration-dependent [3H] glycogen hydrolysis was observed in the presence of histamine or serotonin. In contrast to the partial [3H] glycogen hydrolysis elicited by these biogenic amines, depolarization of the slices by 50 mM K+ provoked a nearly total [3H] glycogen hydrolysis. (author)

  8. Quantitative autoradiography of [3H]CTOP binding to mu opioid receptors in rat brain

    [3H]H-D-Phe-Cys-Tyr-D-Trp-Orn-Thr-Pen-Thr-NH2 ([3H]CTOP), a potent and highly selective mu opioid antagonist, was used to localize the mu receptors in rat brain by light microscopic autoradiography. Radioligand binding studies with [3H]CTOP using slide-mounted tissue sections of rat brain produced a Kd value of 1.1 nM with a Bmax value of 79.1 fmol/mg protein. Mu opioid agonists and antagonists inhibited [3H]CTOP binding with high affinity (IC50 values of 0.2-2.4nM), while the delta agonist DPDPE, delta antagonist ICI 174,864, and kappa agonist U 69,593 were very weak inhibitors of [3H]CTOP binding. Light microscopic autoradiography of [3H]CTOP binding sites revealed regions of high density and regions of moderate labeling. The cerebral cortex showed a low density of [3H]CTOP binding

  9. 298 K rate coefficients for the reaction of OH with i-C3H7I, n-C3H7I and C3H8

    J. N. Crowley

    2001-09-01

    Full Text Available The kinetics of the title reactions were investigated using the laser photolysis - resonance fluorescence method, employing the sequential two-photon dissociation of NO2 in the presence of H2 as the OH source. The 298 K rate constant for OH + C3H8 was found to be (1.15±0.1 × 10-12 cm3 s-1, in excellent agreement with the literature recommendation, and with a separate determination using HNO3 photolysis at 248 nm as the OH source. The 298 K rate constants for OH + n-C3H7I and i-C3H7I were measured for the first time and found to be (1.47±0.08 and (1.22±0.06 × 10-12 cm3 s-1, respectively. The errors include an assessment of systematic error due to concentration measurement, which, for the propyl-iodides was minimised by on-line UV-absorption spectroscopy. The implications of these results for the reactive iodine budget of the marine boundary layer are discussed.

  10. Effects of hyperglycemia on glucose production and utilization in humans. Measurement with [3H]-2-, [3H]-3-, and [14C]-6-glucose

    Studies with tritiated isotopes of glucose have demonstrated that hyperglycemia per se stimulates glucose utilization and suppresses glucose production in humans. These conclusions rely on the assumption that tritiated glucose provides an accurate measure of glucose turnover. However, if in the presence of hyperglycemia the isotope either loses its label during futile cycling or retains its label during cycling through glycogen, then this assumption is not valid. To examine this question, glucose utilization and glucose production rates were measured in nine normal subjects with a simultaneous infusion of [3H]-2-glucose, an isotope that may undergo futile cycling but does not cycle through glycogen; [14C]-6-glucose, an isotope that may cycle through glycogen but does not futile cycle; and [3H]-3-glucose, an isotope that can both undergo futile cycling and cycle through glycogen. In the postabsorptive state at plasma glucose concentration of 95 mg X dl-1, glucose turnover determined with [14C]-6-glucose (2.3 +/- 0.1 mg X kg-1 X min-1) was greater than that determined with [33H]glucose (2.1 +/- 0.1 mg X kg-1 X min-1, P = 0.002) and slightly less than that determined with [3H]-2-glucose (2.7 +/- 0.2 mg X kg-1 X min-1, P = 0.08). Plasma glucose was then raised from 95 to 135 to 175 mg X dl-1 while insulin secretion was inhibited, and circulating insulin, glucagon, and growth hormone concentrations were maintained constant by infusion of these hormones and somatostatin. Glucose production and utilization rates determined with [14C]-6-glucose continued to be less than those determined with [3H]-2-glucose and greater than those seen with [3H]-3-glucose

  11. Autoradiographic localization of 3H-paroxetine-labeled serotonin uptake sites in rat brain

    Paroxetine is a potent and selective inhibitor of serotonin uptake into neurons. Serotonin uptake sites have been identified, localized, and quantified in rat brain by autoradiography with 3H-paroxetine; 3H-paroxetine binding in slide-mounted sections of rat forebrain was of high affinity (KD = 10 pM) and the inhibition affinity constant (Ki) values of various drugs in competing 3H-paroxetine binding significantly correlated with their reported potencies in inhibiting synaptosomal serotonin uptake. Serotonin uptake sites labeled by 3H-paroxetine were highly concentrated in the dorsal and median raphe nuclei, central gray, superficial layer of the superior colliculus, lateral septal nucleus, paraventricular nucleus of the thalamus, and the islands of Calleja. High concentrations of 3H-paroxetine binding sites were found in brainstem areas containing dopamine (substantia nigra and ventral tegmental area) and norepinephrine (locus coeruleus) cell bodies. Moderate concentrations of 3H-paroxetine binding sites were present in laminae I and IV of the frontal parietal cortex, primary olfactory cortex, olfactory tubercle, regions of the basal ganglia, septum, amygdala, thalamus, hypothalamus, hippocampus, and some brainstem areas including the interpeduncular, trigeminal, and parabrachial nuclei. Lower densities of 3H-paroxetine binding sites were found in other regions of the neocortex and very low to nonsignificant levels of binding were present in white matter tracts and in the cerebellum. Lesioning of serotonin neurons with 3,4-methylenedioxyamphetamine caused large decreases in 3H-paroxetine binding. The autoradiographic distribution of 3H-paroxetine binding sites in rat brain corresponds extremely well to the distribution of serotonin terminals and cell bodies as well as with the pharmacological sites of action of serotonin

  12. Felbamate increases [3H]glycine binding in rat brain and sections of human postmortem brain.

    McCabe, R T; Sofia, R D; Layer, R T; Leiner, K A; Faull, R L; Narang, N; Wamsley, J K

    1998-08-01

    The anticonvulsant compound felbamate (2-phenyl-1,3-propanediol dicarbamate; FBM) appears to inhibit the function of the N-methyl-D-aspartate (NMDA) receptor complex through an interaction with the strychnine-insensitive glycine recognition site. Since we have demonstrated previously that FBM inhibits the binding of [3H]5, 7-dichlorokynurenic acid (DCKA), a competitive antagonist at the glycine site, we assessed the ability of FBM to modulate the binding of an agonist, [3H]glycine, to rat forebrain membranes and human brain sections. In contrast to its ability to inhibit [3H]5,7-DCKA binding, FBM increased [3H]glycine binding (20 nM; EC50 = 485 microM; Emax = 211% of control; nH = 1.8). FBM, but not carbamazepine, phenytoin, valproic acid or phenobarbital, also increased [3H]glycine binding (50 nM; EC50 = 142 microM; Emax = 157% of control; nH = 1.6) in human cortex sections. Autoradiographic analysis of human brain slices demonstrated that FBM produced the largest increases in [3H]glycine binding in the cortex, hippocampus and the parahippocampal gyrus. Because various ions can influence the binding of glycine-site ligands, we assessed their effects on FBM-modulation of [3H]glycine binding. FBM-enhanced [3H]glycine binding was attenuated by Zn++ and not inhibited by Mg++ in human brain. These results suggest that FBM increases [3H]glycine binding in a manner sensitive to ions which modulate the NMDA receptor. These data support the hypothesis that FBM produces anticonvulsant and neuroprotective effects by inhibiting NMDA receptor function, likely through an allosteric modulation of the glycine site. PMID:9694960

  13. Autoradiographic localization of /sup 3/H-paroxetine-labeled serotonin uptake sites in rat brain

    De Souza, E.B.; Kuyatt, B.L.

    1987-01-01

    Paroxetine is a potent and selective inhibitor of serotonin uptake into neurons. Serotonin uptake sites have been identified, localized, and quantified in rat brain by autoradiography with 3H-paroxetine; 3H-paroxetine binding in slide-mounted sections of rat forebrain was of high affinity (KD = 10 pM) and the inhibition affinity constant (Ki) values of various drugs in competing 3H-paroxetine binding significantly correlated with their reported potencies in inhibiting synaptosomal serotonin uptake. Serotonin uptake sites labeled by 3H-paroxetine were highly concentrated in the dorsal and median raphe nuclei, central gray, superficial layer of the superior colliculus, lateral septal nucleus, paraventricular nucleus of the thalamus, and the islands of Calleja. High concentrations of 3H-paroxetine binding sites were found in brainstem areas containing dopamine (substantia nigra and ventral tegmental area) and norepinephrine (locus coeruleus) cell bodies. Moderate concentrations of 3H-paroxetine binding sites were present in laminae I and IV of the frontal parietal cortex, primary olfactory cortex, olfactory tubercle, regions of the basal ganglia, septum, amygdala, thalamus, hypothalamus, hippocampus, and some brainstem areas including the interpeduncular, trigeminal, and parabrachial nuclei. Lower densities of 3H-paroxetine binding sites were found in other regions of the neocortex and very low to nonsignificant levels of binding were present in white matter tracts and in the cerebellum. Lesioning of serotonin neurons with 3,4-methylenedioxyamphetamine caused large decreases in 3H-paroxetine binding. The autoradiographic distribution of 3H-paroxetine binding sites in rat brain corresponds extremely well to the distribution of serotonin terminals and cell bodies as well as with the pharmacological sites of action of serotonin.

  14. Human organic cation transporter 2 (hOCT2): Inhibitor studies using S2-hOCT2 cells

    Highly expressed in kidney and located on the basolateral membrane, human organic cation transporter 2 (hOCT2) can transport various compounds (i.e. drugs and toxins) into the proximal tubular cell. Using cultured proximal tubule cells stably expressing hOCT2 (i.e. S2-hOCT2 cells), we sought to probe different compound classes (e.g. analgesics, anti-depressants, anti-psychotics, disinfectant, herbicides, insecticides, local anesthetic, muscarinic acetylcholine receptor antagonist, sedatives, steroid hormone, stimulants and toxins) for their ability to inhibit 14C-TEA uptake, a prototypical OCT2 substrate. Aconitine, amitriptyline, atropine, chlorpyrifos, diazepam, fenitrothion, haloperidol, lidocaine, malathion, mianserin, nicotine and triazolam significantly inhibited 14C-TEA uptake; IC50 values were 59.2, 2.4, 2.0, 20.7, 32.3, 13.2, 32.5, 104.6, 71.1, 17.7, 52.8 and 65.5 μM, respectively. In addition, aconitine, amitriptyline, atropine, chlorpyrifos, fenitrothion, haloperidol, lidocaine, and nicotine displayed competitive inhibition with Ki values of 145.6, 2.5, 2.4, 24.8, 16.9, 51.6, 86.8 and 57.7 μM, respectively. These in vitro data support the notion that compounds pertaining to a wide variety of different drug classes have the potential to decrease renal clearance of drugs transported via hOCT2. Consequently, these data warrant additional studies to probe hOCT2 and its role to influence drug pharmacokinetics

  15. Radiotracer studies on the formation of 2,5-dimethyl-4-hydroxy-3(2H)-furanone in detached ripening strawberry fruits

    The transformation of 12 radioactively labeled compounds into 2,5-dimethyl-4-hydroxy-3(2H)-furanone (DMHF), glycosidically bound DMHF, and 2,5-dimethyl-4-methoxy-3(2H)-furanone (DMMF) was investigated in detached ripening strawberry fruits (Fragaria x ananassa) over a 3-day period. Radiochemical analysis of the different fruit parts revealed that major portions of the applied radioactivity (up to 66%) remained in the stems and calyx. Incorporation levels of [2-14C]-dihydroxyacetone, D-[1-3H]glucose, D-[U-14C]-glucose, D-[U-14C]glucose 6-phosphate, D-[U-14C]fructose, and D-[U-14C]fructose 1,6-bisphosphate into the total amount of furanone derivatives were 0.022, 0.032, 0.035, 0.147, 0.202, and 0.289% of the radioactivity entering the fruits, respectively. Minor amounts of radioactivity (0.001%) were detected in the furanone structures after the administration of [1-14C]acetate and [3-14C]pyruvate. L-[1-14C]Fucose, L-[6-3H]fucose, L-[1-3H]rhamnose, L-[U-14C]-threonine, L-[U-14C]lactaldehyde, and [2-14C]malonic acid were not transformed into DMHF or a derivative thereof. (author)

  16. Identification, synthesis and characterization of an unknown process related impurity in eslicarbazepine acetate active pharmaceutical ingredient by LC/ESI-IT/MS, 1H, 13C and 1H-1H COSY NMR

    Saji Thomas; Saroj Kumar Paul; Subhash Chandra Joshi; Vineet Kumar; Ashutosh Agarwal; Dharam Vir

    2014-01-01

    A new impurity was detected during high performance liquid chromatographic (HPLC) analysis of eslicarbazepine acetate active pharmaceutical ingredient. The structure of unknown impurity was postulated based on liquid chromatography mass spectrometry using electrospray ionization and ion trap analyzer (LC/ESI-IT/MS) analysis. Proposed structure of impurity was unambiguously confirmed by synthesis followed by characterization using 1H, 13C nuclear magnetic resonance spectrometry (NMR), 1H-1H correlation spectro-scopy (COSY) and infrared spectroscopy (IR). Based on the spectroscopic and spectrometric data, unknown impurity was characterized as 5-carbamoyl-10,11-dihydro-5H-dibenzo[b,f]azepin-10-yl propionate.

  17. Collisional excitation of doubly and triply deuterated ammonia ND$_2$H and ND$_3$ by H$_2$

    Daniel, F; Faure, A; Roueff, E; Gérin, M; Lis, D C; Hily-Blant, P; Bacmann, A; Wiesenfeld, L

    2016-01-01

    The availability of collisional rate coefficients is a prerequisite for an accurate interpretation of astrophysical observations, since the observed media often harbour densities where molecules are populated under non--LTE conditions. In the current study, we present calculations of rate coefficients suitable to describe the various spin isomers of multiply deuterated ammonia, namely the ND$_2$H and ND$_3$ isotopologues. These calculations are based on the most accurate NH$_3$--H$_2$ potential energy surface available, which has been modified to describe the geometrical changes induced by the nuclear substitutions. The dynamical calculations are performed within the close--coupling formalism and are carried out in order to provide rate coefficients up to a temperature of $T$ = 50K. For the various isotopologues/symmetries, we provide rate coefficients for the energy levels below $\\sim$ 100 cm$^{-1}$. Subsequently, these new rate coefficients are used in astrophysical models aimed at reproducing the NH$_2$D, ...

  18. Understanding the $\\rm C_3H_2$ cyclic-to-linear ratio in L1544

    Sipilä, O.; Spezzano, S.; Caselli, P.

    2016-01-01

    Aims. We aim to understand the high cyclic-to-linear $\\rm C_3H_2$ ratio ($32 \\pm 4$) observed toward L1544 by Spezzano et al. (2016). Methods. We combine a gas-grain chemical model with a physical model for L1544 to simulate the column densities of cyclic and linear $\\rm C_3H_2$ observed toward L1544. The most important reactions for the formation and destruction of both forms of $\\rm C_3H_2$ are identified, and their relative rate coefficients are varied to find the best match to the observa...

  19. Liquid scintillation counting of 3H-thymidine incorporated into rat lens DNA

    DNA synthesis in the lens has previously been localized by autoradiography following incorporation of 3H-thymidine. For the quantification of DNA synthesis in the lens, pooling of lenses and extraction of the DNA for liquid scintillation counting, has formerly been adapted. In the present investigation a method has been developed for the extraction of the unincorporated tracer from whole lenses after short time incubation in a medium containing 3H-thymidine. The 3H-thymidine incorporated into individual lenses was then detected by liquid scintillation counting after dissolution of the lenses. The sources of the variation in the method are evaluated. (author)

  20. Ligand-Promoted Borylation of C(sp(3))-H Bonds with Palladium(II) Catalysts.

    He, Jian; Jiang, Heng; Takise, Ryosuke; Zhu, Ru-Yi; Chen, Gang; Dai, Hui-Xiong; Dhar, T G Murali; Shi, Jun; Zhang, Hao; Cheng, Peter T W; Yu, Jin-Quan

    2016-01-11

    A quinoline-based ligand effectively promotes the palladium-catalyzed borylation of C(sp(3))-H bonds. Primary β-C(sp(3))-H bonds in carboxylic acid derivatives as well as secondary C(sp(3))-H bonds in a variety of carbocyclic rings, including cyclopropanes, cyclobutanes, cyclopentanes, cyclohexanes, and cycloheptanes, can thus be borylated. This directed borylation method complements existing iridium(I)- and rhodium(I)-catalyzed C-H borylation reactions in terms of scope and operational conditions. PMID:26611496