Response of the DFT study to the calculations of selected microdissociation constants of anthranilic acid and its derivatives

摘要

In this work, the values of pk(12) and pk(22) microdissociation constants of three aromatic amino acids (anthranilic (AA), N-methylanthranilic (MeAA) and N-phenylanthranilic (PhAA)) were calculated using density functional theory (DFT). Aqueous-phase energies and solvation energies were calculated using conductor-like polarizable continuum model (CPCM) of solvation.