Explicit Solvation Shell Model and Continuum Solvation Models for Solvation Energy and pKa Determination of Amino Acids.

Abstract

The study of the Explicit Solvation Shell Model (ESS) presented recently [da Silva, E. F.; Svendsen, H. F.; Merz, K. M. J. Phys. Chem. A 2009, 113, 6404.] for calculation of solvation free energy of ions is extended for the study for amino acids. Solvation free energies and pKa of a data set of 10 amino acids is calculated using ESS. The data set of amino acids is selected based on their potential to be regarded as solvents for postcombustion CO2 capture processes. Calculated results are compared against experimental pKa and pKa calculated from PCM, SM8T, and DivCon continuum solvation models. Error estimates of pKa from different models vs experimental pKa data are also given to evaluate the results calculated by different solvation models. This study also involves a comprehensive study of gas phase basicity, proton affinity,ΔGacid0, ΔHacid0, protonation entropy with density functional methods (B3LYP/6-311++G(d,p)) and composite methods (G3MP2B3, G3MP2, CBS-QB3, G4MP2) and their comparison with experimen...