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1994 (1)
1993 (1)
1Author    HorstW. Eber, Andreas Grzesiok3, Reiner Sustmannb, H. Ans-, Gert Korthb, Herrn Prof, H J Dr, RothRequires cookie*
 Title    Stabile und instabile Produkte bei der Reaktion von 2.2-Diphenyl-l,2-dihydrochinolinnitroxid-Radikalen mit Stickstoffmonoxid Stable and Unstable Products on the Reaction of 2.2-Diphenyl-l,2-dihydroquinolinenitroxide Radicals with Nitric Oxide  
 Abstract    The stable 2,2-diphenyl-l,2-dihydroquinolinenitroxide radicals 1 react with nitric oxide (NO) to form the stable nitro compounds 2 and 3 as main products. The stable dinitro compounds 6 and 1,2-dihydroquinolines 7 are formed in minor yield as side-products accom­ panied with the unstable N-nitroso compounds 4 and 5, which further decompose to form the stable products mentioned above. The proposed mechanism of the reaction is discussed in terms of homolytical processes and is supported by PM 3 calculations. 
  Reference    Z. Naturforsch. 49b, 1041—1050 (1994); eingegangen am 15. März 1994 
  Published    1994 
  Keywords    Nitroxide Radicals, Nitric Oxide, PM3 Calculations, Homolysis 
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 TEI-XML for    default:Reihe_B/49/ZNB-1994-49b-1041.pdf 
 Identifier    ZNB-1994-49b-1041 
 Volume    49 
2Author    Jiahu Wang, VedeneH. SmithRequires cookie*
 Title    Ab initio Study of the Spin Density of Nitroxide Radicals  
 Abstract    The spin densities of the nitroxides H 2 NO, (CH 3)HNO and (CH 3) 2 NO have been studied by iterative CI methods. Calculations at different geometries with various basis sets were performed. It is found that the spin distribution is delocalized within the N-O group, and substitution of the hydrogen atoms on the nitroxyl group by methyl groups changes the spin distribution significantly. Electron correlation, as well as the basis-set quality, plays an important role for the fluctuation of spin populations in the nitroxide radicals. It has been found that the spin density map can be predicted fairly well when correlation was included at certain levels and reasonable quality basis sets were employed. The spin polarization mechanism has been studied through a core excitation method. The superiority of local-spin-density (LSD) theory over the unrestricted Hartree-Fock (UHF) method in spin property studies is discussed. 
  Reference    Z. Naturforsch. 48a, 109—116 (1993); received July 4 1992 
  Published    1993 
  Keywords    Spin density, Nitroxide radicals, Iterative CI, Spin polarization effect, LDA 
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 TEI-XML for    default:Reihe_A/48/ZNA-1993-48a-0109.pdf 
 Identifier    ZNA-1993-48a-0109 
 Volume    48