Calculation of thermodynamic properties of the most important forty-seven different solvents to create an information data bank through semi-empirical quantum methods used in determination of theoretical pKa

Abstract

In this study, we have calculated the thermodynamic properties, especially in determining the theoretical acidic properties and pKa values of organic compounds, as enthalpy (Δ<i>H</i>, kcal/mol), heat capacity (<i>C</i>, cal/Kmol), entropy (Δ<i>S</i>, cal/Kmol), and free energy (Δ<i>G</i>, 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 are made between these values and the used methods. At the same time, a data bank is created with obtained values for the researchers who will do scientific study for the theoretical pKa.