Valence bond calculations of vicinal proton coupling constants in cyclopropane |
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Authors: | P Chandra PT Narasimhan |
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Institution: | 1. Department of Chemistry , Indian Institute of Technology , Kanpur, India;2. Department of Chemistry , Banaras University , Varanasi-5, India;3. Department of Chemistry , Indian Institute of Technology , Kanpur, India |
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Abstract: | 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 of Jcis/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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