Computational Molecular Characterization of Thiourea and Its Derivatives

摘要

The polarizable continuum solvation model (PCSM) analysis has been carried out for thiourea and its derivatives in polar and non-polar solvents of wide range of dielectric constants. The effects of dispersion energy, repulsion energy, cavities and the dipole moments are examined. Thermodynamical quantities of cavitations are calculated and compare the results. The polarizable continuum solvation method . provides the solvation analysis and explains the properties of the compounds satisfactorily.