Yazar "Hacıfazlıoğlu, Esra" için listeleme
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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
İslamoğlu, Fatih; Erdoğan, Naciye; Hacıfazlıoğlu, Esra (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 ... -
Theoretical determination of electronic, geometric and spectroscopic properties of some 1,2,4-triazol derivatives
In this study, molecular geometric optimization of five 4,5-dihydro-1H-1,2,4-triazol-5-one derivative compounds was obtained using Density Functional Theory, (DFT, B3LYP)/ Hartree Fock, (HF, B3LYP) methods on the basis set ...
