Bulletin of the Chemical Society of Japan
Online ISSN : 1348-0634
Print ISSN : 0009-2673
ISSN-L : 0009-2673
A Molecular Orbital Treatment of 13C–H Spin-Spin Coupling Constants
Teijiro YonezawaIsao MorishimaMutsuo Fujii
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1966 Volume 39 Issue 10 Pages 2110-2114

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Abstract

A molecular orbital interpretation of the directly-bonded 13C–H spin-spin coupling constant without the concept of hybridization is presented. The observed values of JC–H for some saturated and conjugated compounds are shown to be proportional to the square of the bond order between the 2S atomic orbital of the hydrogen atom and the 2S atomic orbital of the carbon atom, P2, which is calculated using the extended Hückel molecular orbital method.

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