Comparative Study of the Alkylation of Phenol Derivatives using Semi Empirical Method

Abstract

We used the PM3 method to study the alkylation of phenol 1 and eugenol 2. First, we employed this method to predict the reliable orbital molecular energies. Then, we calculated the quantum chemical parameters: energy gap, chemical hardness, and Mullikan electronegativity. The results show that the absences of the steric and electronic hindrance favor the alkylation reaction and the electrophilicity index increases with electronic effect. So, we deduce that the reactivity and selectivity in phenol 1 in EAS reaction is generated by its structure. Our calculated results agree very well with the experimental data.