Polarizable continuum model is applied to account for solvent effects in binary mixtures containing six nitrogen-containing heterocyclic compounds: 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, dispersion, and repulsive energies were calculated. Free energies of solvation were computed and correlated with solvent physical properties. Induced dipole moments were computed for all molecules in different solvents. © 2013 Elsevier B.V., All rights reserved.