Ground state properties: Gross orbital charges, orbital energy and net atomic charges of phenol and its some derivatives

Alok Shukla, Rajendra Prasad T

Abstract

We have studied the ground state properties of a series of phenols. These properties are gross orbital charges, orbital energy and net atomic charges. These properties are calculated by MOPAC software using MINDO/3 methods. The study concluded that the net atomic charges of phenol series as calculated by MINDO/3 are similar to the semi-empirical and ab-initio result, and the flow of charges takes place from less electronegativity to high electronegativity atoms during ortho and para - substitution.