Conformational and dielectric analysis of hydrogen bonded polar binary mixtures of methyl benzoate with aniline

The dielectric properties of the hydrogen bonded binary system of non-associated polar liquid methyl benzoate (ester) and polar liquid aniline (primary amine) have been studied on both pure and equimolar binary mixtures of methyl benzoate and aniline in dilute solutions of benzene. AMI semi-empirical calculations are performed on various conformers of the hydrogen bonded complex. The minimum energy conformer is then selected and ab initio geometry optimization is performed with 6-31g(d) basis set. Self-consistent reaction field calculations have been performed on the resultant geometry to include solvent effects. The calculated dipole moment is compared with the experimental value.