Quantitative frontier orbital theory. Part 3. Radical reactions

Abstract

The method of calculatng ab initio charge distributions in frontier orbitals, previously described, is applied to some reactions involving radicals. The differential hydrogen abstraction from propionic acid by methyl and chlorine radicals is explained. For radical substrates the method is not applicable, since the orbital approximation is untenable, but it is shown that unpaired spin charge densities, calculated from UHF wavefunctions, give satisfactory correlations with the site of reaction.