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
Künye
İslamoğlu, F. & Erdoğan, N. (2020). 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. Indian Journal of Chemistry Section A-Inorganic Bio-Inorganic Physical Theoretical & Analytical Chemistry, 59(7), 962-974.Özet
In this study, we have calculated the thermodynamic properties, especially in determining the theoretical acidic properties and pKa values of organic compounds, as enthalpy (Delta H, kcal/mol), heat capacity (C, cal/Kmol), entropy (Delta S, cal/Kmol), and free energy (Delta 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 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.
