Studies on free energy of solvation of certain nitrogen containing heterocyclic compounds

Polarizable continuum model has been used to account for solvent effects in binary mixtures containing six nitrogen containing heterocyclic compounds. The solutes considered in the present investigation are chloroindole (CI), bromoindole (BI), 1-chlorobenzo 1,3-diazole (CD), 1-bromobenzo 1,3-diazole (BD), 1-chlorobenzo 1,2,3-triazole (CT) and 1-bromobenzo 1,2,3 triazole (BT). Electrostatic interaction, dispersion and repulsive energies are calculated for these systems. Free energy of solvation of these six solutes in different solvents is theoretically computed and correlated with the physical properties of the solvents. Induced dipole moments are computed for the six molecules in various solvents.