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


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İslamoğlu F. , Erdogan N.

INDIAN JOURNAL OF CHEMISTRY SECTION A-INORGANIC BIO-INORGANIC PHYSICAL THEORETICAL & ANALYTICAL CHEMISTRY, vol.59, no.7, pp.962-974, 2020 (Journal Indexed in SCI) identifier

  • Publication Type: Article / Article
  • Volume: 59 Issue: 7
  • Publication Date: 2020
  • Title of Journal : INDIAN JOURNAL OF CHEMISTRY SECTION A-INORGANIC BIO-INORGANIC PHYSICAL THEORETICAL & ANALYTICAL CHEMISTRY
  • Page Numbers: pp.962-974

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 (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.