Chemical information insights into the series of chloroanisoles - A theoretical approach

Abstract

Density functional theory and ab initio molecular orbital calculations have been carried out in order to get insights into the structure, chemical reactivity and property information for the series of chloroanisoles. Descriptors such as energy, hardness, chemical potential, electrophilicity index and polarizability provide vital information about the global reactivity of chloroanisoles. Further, we utilized our recently proposed multiphilic descriptor defined as the difference between nucleophilic and electrophilic condensed philicity functions to understand the local reactivity/site selectivity on the series of chloroanisoles. Also, structure-property relationship in chloroanisoles shows the importance of the electrophilicity index in the property prediction.