Journal article
A molecular orbital theory of hydrocarbons
Abstract
The molecular orbital theory of hydrocarbons developed in the previous two papers [1, 2] has been adapted to the calculation of nuclear spin coupling constants. Using perturbation theory, long range coupling constants are related to those interactions within the molecule which are responsible for electron delocalization between bonds. The theory is applied to the calculation of all nuclear spin coupling constants in ethane, ethylene and …
Authors
Pople JA; Santry DP
Journal
Molecular Physics, Vol. 9, No. 4, pp. 311–318
Publisher
Taylor & Francis
Publication Date
1 1965
DOI
10.1080/00268976500100441
ISSN
0026-8976