Solvent effect on the Molecular structure and Global, Local and Dual Descriptors: A Density Functional Theory Study

This study aims to explore the effects of solvent polarity on the geometry, energy of solvation, dipole moment, polarizability, charge distribution, frontier molecular orbital analysis, and global, local, and dual descriptors for β Carboline. The effects of eight solvents were treated using a conductor-like polarized continuum model. Density Functional Theory calculations were performed at B3LYP level at 6-311++g (d,p) basis set. The computed results showed that the dipole moment, polarizability, the solvation free energy, and atomic charge of β Carboline increased with the increasing polarity of the solvent. Also, the solvation modified the values of the reactivity descriptors as a result of the interaction between the solvent and β Carboline. The dual descriptor provided a clearer difference between electrophilic and nucleophilic attack at specific atomic site than presented by Fukui functions of β Carboline.