Determination of the pKa value of some 1,2,4-triazol derivatives in forty seven different solvents u...
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
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Constanta: De Gruyter Poland
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English
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Constanta: De Gruyter Poland
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In this study, we calculated the enthalpy (ΔH, kcal/mol), entropy (∆S, cal/K·mol) and free energy (ΔG, 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 calc...
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Full title
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
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TN_cdi_proquest_journals_3156090303
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https://devfeature-collection.sl.nsw.gov.au/record/TN_cdi_proquest_journals_3156090303
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ISSN
1583-2430
E-ISSN
2286-038X
DOI
10.2478/auoc-2023-0008
