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Title: 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
Authors: İslamoğlu, Fatih
Erdoğan, Naciye
Keywords: Thermodynamic properties;MOPAC 2016 computer program;Semi-empirical quantum method
Issue Date: Jul-2020
Publisher: NISCAIR-CSIR, India
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 (ΔH, kcal/mol), heat capacity (C, cal/Kmol), entropy (ΔS, cal/Kmol), and free energy (ΔG, 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.
Page(s): 962-974
ISSN: 0975-0975(Online); 0376-4710(Print)
Appears in Collections:IJC-A Vol.59A(07) [July 2020]

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