Understanding the regioselectivity and reactivity of Friedel-Crafts benzoylation using Parr functions

A theoretical study of the reactivity and regioselectivity of some aromatic compounds in electrophilic aromatic substitution was carried out using density functional theory with B3LYP/6-31G(d). The relative reactivity of these systems was rationalized by means of the global nucleophilicity index. Positional selectivity, namely o, m or p, is predicted by means of the local nucleophilicity indices (Parr functions). The present study shows that the experimental results of the relative reactivity and regioselectivity of these reactions are correctly predicted using Parr functions.