Dispersion and Repulsion Contributions to the Solvation Free Energy: Comparison of Quantum Mechanical and Classical Approaches in the Polarizable Continuum Model

摘要: We report a systematic comparison of the dispersion and repulsion contributions to free energy solvation determined using quantum mechanical self-consistent reaction field (QM-SCRF) classical methods. In particular, QM-SCRF computations have been performed expressions developed in framework integral equation formalism polarizable continuum model, whereas methods involve both empirical pairwise potential surface-dependent approaches. Calculations for series aliphatic aromatic compounds containing prototypical functional groups four solvents: water, octanol, chloroform, carbon tetrachloride. The analysis is focused on dependence components level theory used computations, contribution those terms different solvents, magnitude coupling between electrostatic dispersion-repulsion components. Finally, made obtained from calculations results