Dielectric properties of proline: Hydration effect

A theoretical study was also undertaken which considered Proline in aqueous solution. The dipole moment data as well as an estimation of the relative energies were obtained from two models evaluated at three theoretical levels: ab initio RHF/6-31++G⁎⁎, density functional theory (B3LYP/6-31++G⁎⁎) for the inclusion of electronic correlation and IPCM calculations. The results obtained from the theoretical calculations were then compared with the experimental data.