A theoretical study of solvent effects on molecular electronic properties

INDO parameterized molecular orbital calculations, including the solvaton model, are employed in a study of medium effects on solute eigenfunctions and eigenvalues. Some resulting molecular electronic properties are compared with available experimental data for some model compounds. In general, reasonable agreement between the two sets of results is obtained for those molecular properties such as conformational equilibria, rotational energy barriers, hydrogen bonding and tautomeric equilibria which are germane to drug-receptor interaction studies.