Studies on free energies of solution and its components of thiazole amine derivatives (original) (raw)

Journal of Molecular Liquids, 2012

Abstract

Abstract The polarizable continuum model (PCM) is employed to investigate theoretically the solvation of two heterocyclic compounds containing halogens. The PCM analysis has been carried out for 4-(4-chlorophenyl)-1,3-thiazol-2-amine and 4-(4-bromophenyl)-1,3-thiazol-2-amine in ten solvents with wide range of dielectric constants. In this paper, we report the results obtained in the computation of electrostatic interaction, repulsive component of Gibb's free energy of solvation, cavitation enthalpy and entropy of solvation for the two thiazole amines in various solvents. The dipole moments of the two amine molecules are calculated theoretically by AM1, PM3, MNDO and ab initio methods. The induced dipole moments of these two thiazoles are also calculated in these solvents. The thermodynamic properties of the systems, such as free energies, electrostatic interaction, cavitation enthalpy and dipole moment are discussed in terms of the physical properties such as dielectric constant, index of refraction, surface tension and molecular size of the solvents.

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