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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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