Valence bond calculations of vicinal proton coupling constants in cyclopropane
作者:
P. Chandra,
P.T. Narasimhan,
期刊:
Molecular Physics
(Taylor Available online 1971)
卷期:
Volume 21,
issue 6
页码: 1067-1075
ISSN:0026-8976
年代: 1971
DOI:10.1080/00268977100102221
出版商: Taylor & Francis Group
数据来源: Taylor
摘要:
Vicinal proton couplings in cyclopropane have been calculated using Dirac-Van Vleck and variational methods in valence bond formalism. The couplings may be considered as taking place along a path comprising either three or four intervening bonds. Inclusion of all exchange integrals in the appropriate fragment models leads to a satisfactory ratio ofJcis/Jtrans. In this respect valence bond results appear to be superior to those obtained using a molecular orbital approach. The present valence bond results on couplings in cyclopropane are not affected by the choice of models for bonding in cyclopropane, namely the Coulson-Moffitt model or the Walsh model.
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