Molecular orbital calculations of substituent effects on directly bonded13C-H coupling constants
- 1 January 1968
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 15 (1) , 47-55
- https://doi.org/10.1080/00268976800100801
Abstract
The effect of substituents on 13C-H coupling constants is discussed, within the framework of the Pople-Santry MO theory of nuclear spin coupling, by making a theoretical analysis of the contributions due to differences of coulomb and resonance integrals as well as due to the presence of electron lone-pairs. Earlier treatments based on correlations of J CH with s characters are shown to be less justified mainly because the description of CH bonds in terms of localized MO's is not valid, and no physical meaning can be rigorously attributed to concepts such as rehybridization.Keywords
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