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

İslamoğlu, Fatih ; Erdoğan, Naciye

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.


Keyword(s)

theoretical & quantum chemistry; analytical chemistry

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