Theoretical Studies on the pKa values of Anilines and Benzylamine in Aqueous and in Acetonitrile Solution

초록

The pKa values of anilines and benzylamines in aqueous and in acetonitrile solution were determined theoretically using the Polarizable Continuum Solvation Model (PCM) at Hartree-Fock and MP2 levels with 6-31G* basis set. The supermolecule approach including one additional solvent molecule was also considered both in the gas phase and in solution.