Polarizable continuum model solvation analysis of some isatin derivatives

摘要

Polarizable continuum modelanalysis has been carried out for 5-chloroisatin, 5-methylisatin and5-methoxyisatin in ten solvents with a wide range of dielectric constants andat 298 K. The electrostatic, dispersion and repulsive interaction components ofGibb’s free energy of solution along with cavitation energies for these systemsare computed by the B3LYP method with 6-311++G(d,p) basis set. The induceddipole moments of these compounds are also calculated for the three isatinderivatives in the studied solvents. The thermodynamic properties of thesystems are discussed in terms of physical properties such as dielectricconstant, index of refraction and surface tension of the solvents. Theinfluence of substituent at 5-position on the solubility of biologically andindustrially important isatin molecule is investigated.