Variation of the Electrophilicity Index along the Reaction Path

Abstract

A study was performed on the variation of the electrophilicity index along the reaction path. Implications within the widely used finite difference approximation for density-functional based reactivity descriptors, their relationship with the maximum hardness principle (MHP) and the reliability of the general relationships were tested. The results showed that under the conditions for the existence of a MHP, a minimum electrophilicity principle existed.