Characterization of the intrinsic reactivity of halobenzenes in the conceptual model of density functional theory (DFT)

Abstract

The aim of this paper is to study the family of halobenzenes for characterizing their intrinsic reactivity and in this way to establish a rational order of the intrinsic reactivity of this family of molecules in the electrophilic aromatic substitution. This study was carried out in the framework of Density Functional Theory which provides a global and local index that can be used in the characterization of the reactivity. This index is related to some concept derivates of experiment chemistry, being a good approach to the characterization of halobenzenes.