Theoretical Studies of Colvent Effect for Oxindole Derivatives Using Polarizable Continuum Model

Abstract

Oxindole derivatives which are commercially available have got antiviral, antifungal, antibacterial, anticancer, anti-inflammatory, antihypertensive, and anticonvulsant activities. The solvation analysis of oxindole derivatives has been carried out using B3LYP procedure with 6-311++G basis set using ten solvents to compute the electrostatic interaction, repulsive, dispersive energy and cavitation energy respectively. Studies of the electrostatic interaction of four solutes were satisfactorily correlated with dielectric constants of polar solvents. Free energy values for all the four solutes in both polar and non polar solvents were found to be negative. The negative value suggests that dissolution process in thermodynamically are feasible for all the four solutes in the investigated solvent.