Understanding the Regioselectivity and Reactivity of Friedel–Crafts benzoylation Using Parr Functions

2020/09/11 by ZEROUAL, Abdellah Zeroual, Zoubir, M., Hammal, R. +2
#DFT. #Electrophilic aromatic substitution #Parr functions #Regioselectivity

paper · doi:10.48317/imist.prsm/morjchem-v3i2.2585

Abstract

A theoretical study of the reactivity and regioselectivity of some aromatic compounds in electrophilic aromatic substitution is carried out at the B3LYP/6-31G(d) computational level. The relative reactivity of these systems is rationalized by means of the global nucleophilicity index proposed by Domingo’s group. The positional selectivity, namely o, m or p, is predicted by means of the local nucleophilicity indices [Parr fonctions]. The present study shows that the experimental trends of the relative reactivities and regioselectivities of these reactions are correctly predicted using Parr fonctions.

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