pka values for Arsonic Acids – New paper in ACS Omega
joaquinbarroso
Calculating reaction constants, in the correct physical way, requires accurate thermodynamic calculations involving solvation/desolvation energies at high levels of theory, because free energy deviations lower than 1 kcal/mol lead to reaction constant values off by an order of magnitude. We’ve been capable to calculate pka for carboxylic acids and pkb values for amino groups accurately […]