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

被引：0

作者：

Islamoglu, Fatih ^{[1
]}

Erdogan, Naciye ^{[1
]}

Hacifazlioglu, Esra ^{[2
]}

机构：

[1] Recep Tayyip Erdogan Univ, Dept Chem, TR-53100 Rize, Turkiye

[2] Recep Tayyip Erdogan Univ, Dept Environm Protect Technol, TR-53100 Rize, Turkiye

来源：

OVIDIUS UNIVERSITY ANNALS OF CHEMISTRY | 2023年 / 34卷 / 01期

关键词：

pKa; 1,2,4-triazole; semi-empirical quantum method; MOPAC computer program; ANTIFUNGAL AGENTS; TRIAZOLE DERIVATIVES; ACID DISSOCIATION; AROMATASE INHIBITORS; MOLECULAR DOCKING; DESIGN; VORICONAZOLE; CONSTANTS;

D O I：

10.2478/auoc-2023-0008

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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 quantum methods (PM7, PM6, PM6-DH2, RM1, PM3, AM1, and MNDO) using the MOPAC computer program. The theoretical pKa values were calculated by placing these values in the thermodynamic cycle. It was determined that the triazole derivative molecules examined in this study showed a very high acidity in trifluoroacetic acid and a very low acidity in cyclohexane. The fifth molecule of the triazole derivative molecules examined in this study showed a very high acidity (pKa :1.2457) in trifluoroacetic acid according to the RM1 semi-empirical quantum method. On the other hand, it was determined that the fourth molecule showed a very low acidity (pKa : 69.5668) in cyclohexane according to the RM1 semi-empirical quantum method.

引用

页码：50 / 62

页数：13

共 7 条

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