caa a22 4500 475758978 CHVBK 20180406123545.0 cr unu---uuuuu 170329e20000601xx s 000 0 eng 10.1007/BF02494881 doi (NATIONALLICENCE)springer-10.1007/BF02494881 Coordination of nitroxyl radical probes to the Lewis acid sites on the surface of gallium oxide: A quantum-chemical analysis [Elektronische Daten] [A. Tokmachev, Yu. Pushkar, A. Fionov, E. Lunina, N. Chuvylkin] The results of ESR investigations and quantum-chemical studies on the coordination of 2,2,6,6-tetramethylpiperidine-N-oxyl to the Lewis acid sites (LAS) on the surface of gallium oxide are reported and analyzed. The structural, spin, electrostatic, and energy characteristics of the coordination of the simplest nitroxyl radical, H2NO., to the Ga(OH)3 model cluster-type LAS were calculated by the unrestricted Hartree—Fock method in the 6-31G basis set and using the semiempirical PM3 approximation. The properties of gallium-containing nitroxyl surface complexes and their aluminium-containing analogs are compared. According to the results of cluster quantum-chemical calculations, the LAS on the surface of gallium oxide are stronger than those on the alumina surface. Kluwer Academic/Plenum Publishers, 2000 quantum-chemical analysis nationallicence gallium oxide nationallicence nitroxyl radical probes nationallicence surface donor-acceptor complexes nationallicence structural, magnetic resonance, electrostatic, and energy characteristics of coordination nationallicence Tokmachev A. Department of Chemistry, M. V. Lomonosov Moscow State University, Leninskie Gory, 119899, Moscow, Russian Federation aut Pushkar Yu Department of Chemistry, M. V. Lomonosov Moscow State University, Leninskie Gory, 119899, Moscow, Russian Federation aut Fionov A. Department of Chemistry, M. V. Lomonosov Moscow State University, Leninskie Gory, 119899, Moscow, Russian Federation aut Lunina E. Department of Chemistry, M. V. Lomonosov Moscow State University, Leninskie Gory, 119899, Moscow, Russian Federation aut Chuvylkin N. N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, 47 Leninsky prosp., 117913, Moscow, Russian Federation aut Russian Chemical Bulletin Kluwer Academic Publishers-Plenum Publishers 49/6(2000-06-01), 991-996 1066-5285 49:6<991 2000 49 11172 https://doi.org/10.1007/BF02494881 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/BF02494881 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Tokmachev A. Department of Chemistry, M. V. Lomonosov Moscow State University, Leninskie Gory, 119899, Moscow, Russian Federation aut NATIONALLICENCE 700 1- Pushkar Yu Department of Chemistry, M. V. Lomonosov Moscow State University, Leninskie Gory, 119899, Moscow, Russian Federation aut NATIONALLICENCE 700 1- Fionov A. Department of Chemistry, M. V. Lomonosov Moscow State University, Leninskie Gory, 119899, Moscow, Russian Federation aut NATIONALLICENCE 700 1- Lunina E. Department of Chemistry, M. V. Lomonosov Moscow State University, Leninskie Gory, 119899, Moscow, Russian Federation aut NATIONALLICENCE 700 1- Chuvylkin N. N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, 47 Leninsky prosp., 117913, Moscow, Russian Federation aut NATIONALLICENCE 773 0- Russian Chemical Bulletin Kluwer Academic Publishers-Plenum Publishers 49/6(2000-06-01), 991-996 1066-5285 49:6<991 2000 49 11172 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer