Calculation of thermodynamic properties of the most important forty-seven different solvents for create a information data bank by semi-empirical quantum methods used determination of theoretical pKa

Abstract

In this study, we calculated the thermodynamic properties, especially in determining the theoretical acidic properties and pKa values of organic compounds, as enthalpy (∆H, kcal/mol), heat capacity (C, cal/Kmol), entropy (∆S, cal/Kmol) and free energy (∆G, kcal/mol) of 47 different solvents with the MOPAC 2016 computer program at 298 K used in semi-empirical quantum methods (PM7, PM6, PM6-DH2, RM1, PM3, AM1 and MNDO). Evaluations were made between these values and the used methods. At the same time, a data bank was created with these obtained values for the researchers who will do scientific study for the theoretical pKa.