Konu "Semi-empirical quantum method" için FEF, Kimya Bölümü Koleksiyonu listeleme
Toplam kayıt 2, listelenen: 1-2
-
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
(Natl Inst Science Communication-Niscair, 2020)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), ... -
Determination of the pKa value of some 1,2,4-triazol derivatives in forty seven different solvents using semi-empirical quantum methods (PM7, PM6, PM6-DH2, RM1, PM3, AM1, and MNDO) by MOPAC computer program
(Ovidius University Press, 2023)In this study, we calculated the enthalpy (?H, kcal/mol), entropy (?S, cal/K.mol) and free energy (?G, kcal/mol) thermodynamic values of each molecule for forty-seven different solvent media according to semi-empirical ...