Yazar "Erdoğan, Naciye" için WoS İndeksli Yayınlar Koleksiyonu listeleme
-
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
İslamoğlu, Fatih; Erdoğan, Naciye (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 biological activities and pka at drug active substance in some bisbenzimidazoles derivatives
İslamoğlu, Fatih; Erdoğan, Naciye; Menteşe, Emre (Raman Publ, 2016)Bisbenzimidazole derivatives have known different structures as drug active substance were evaluated for their biological activities such as antiviral and anti-tumor activities. in addition, acid dissociation constants ... -
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 ...