Nuclear Spin Coupling Between Geminal Hydrogen Atoms

Abstract

A molecular orbital theory of nuclear spin coupling between geminal hydrogen atoms is developed and found to give a satisfactory interpretation of substituent effects evident in experimental data. The theory suggests that the value of geminal coupling constants provides a means of distinguishing between inductive and hyperconjugative electron transfer. A number of geometrical rules are also proposed which should make these constants valuable in studies of molecular conformation.