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'Quantum Mechanical Calculations' in keywords Facet   Publication Year 1981  [X]
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1Author    Herman Teeninga, WimC. Nieuwpoort, JanB F N EngbertsRequires cookie*
 Title    Sulfonamidyls, 4. Ab Initio MO Calculations on Sulfonyl and Carbonyl Substituted Aminyl Radicals  
 Abstract    The relative magnitude of the nitrogen hyper-fine splitting constants of sulfonamidyls and carboxamidyls is rationalized in terms of the results of ab initio MO calculations using the "double zeta" basis set of Roos and Siegbahn. 
  Reference    Z. Naturforsch. 36b, 279—281 (1981); received October 6 1980 
  Published    1981 
  Keywords    Sulfonamidyls, Carboxamidyls, ESR Spectra, Quantum Mechanical Calculations 
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 TEI-XML for    default:Reihe_B/36/ZNB-1981-36b-0279_n.pdf 
 Identifier    ZNB-1981-36b-0279_n 
 Volume    36 
2Author    Gernot Frenking, Helmut SchwarzRequires cookie*
 Title    Frontorbitale und 1.2-Hydridwanderungen in Carbeniumionen Frontier Orbitals and 1,2-Hydrogen Shifts in Carbenium Ions  
 Abstract    For various carbenium ions it is shown that the energy value and the degree of localiza-tion of the LUMO have a significant influence on the energy barriers of 1,2-hydrogen shifts. The structures of the transition states are in line with the Hammond-Postulate. 
  Reference    Z. Naturforsch. 36b, 797—801 (1981); eingegangen am 10. März 1981 
  Published    1981 
  Keywords    Carbocation Chemistry, 1, 2-Hydrogen Migration, Frontier Orbitals, Quantum Mechanical Calculations, Transition States 
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 TEI-XML for    default:Reihe_B/36/ZNB-1981-36b-0797.pdf 
 Identifier    ZNB-1981-36b-0797 
 Volume    36