(Equation presented) High level ab initio molecular orbital calculations confirm experimental indications that the effect of alkyl substituents (R = Me, Et, i-Pr, t-Bu) on R-X bond dissociation energies varies considerably according to the nature of X. A simple qualitative explanation In terms of valence-bond theory is presented, highlighting the increasing importance of the stabilization of R-X by the ionic R+X- configuration for electronegative X substituents (such as F, OH, and OCH3).
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Organic Chemistry