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dc.contributor.authorVerbić, T.Ž.
dc.contributor.authorPecelj, J.R.
dc.contributor.authorJuranić, I.O.
dc.contributor.authorDrakulić, B.J.
dc.contributor.authorZloh, Mire
dc.contributor.authorPopović, G.V.
dc.identifier.citationVerbić , T Ž , Pecelj , J R , Juranić , I O , Drakulić , B J , Zloh , M & Popović , G V 2007 , ' An LFER study of the protolytic equilibria of 4-aryl-2,4-dioxobutanoic acids in aqueous solutions ' , Journal of the Serbian Chemical Society , vol. 72 , no. 12 , pp. 1201-1216 .
dc.identifier.otherPURE: 1458842
dc.identifier.otherPURE UUID: b301a277-d60b-41e9-a3ab-abd86b37f122
dc.identifier.otherScopus: 36949036470
dc.description.abstractThe protolytic equilibria of 13 4-aryl-2,4-dioxobutanoic acids (ADKs) were spectrophotometrically studied in aqueous solutions in the pH range 1-9 at 25±1°C and an ionic strength of 0.1 mol l (NaCl), with the exception of the 4-OH-derivative which was also potentiometrically studied in the pH range 7-10 at 25±1°C and an ionic strength of 0.1 mol l (NaCl). In solution, the compounds simultaneously exist in one diketo and two enolic forms; therefore, the determined acidity constants (pZ 1.87-2.29, pK 6.63-8.13 and pK(4-OH-) 9.52) represent system macro constants. The H-NMR spectrum of the parent compound (4-phenyl-2,4-dioxobutanoic acid) (25°C, pD 5.0) proved the existence of all tautomeric forms. Using the extended Hammett relation, the determined pK values were correlated with literature σ values. The predicted pK values were in fair accordance with the experimentally observed ones. Molecular, monoanionic and dianionic forms of the parent compound were optimized by the semi-empirical molecular orbital PM6 method using the implicit water solvation model (COSMO). The obtained geometries were used to explain the quality of the LFER models.en
dc.relation.ispartofJournal of the Serbian Chemical Society
dc.titleAn LFER study of the protolytic equilibria of 4-aryl-2,4-dioxobutanoic acids in aqueous solutionsen
dc.contributor.institutionDepartment of Pharmacy
dc.contributor.institutionMedicinal and Analytical Chemistry
dc.contributor.institutionSchool of Life and Medical Sciences
dc.contributor.institutionHealth & Human Sciences Research Institute
dc.description.statusPeer reviewed
dc.relation.schoolSchool of Life and Medical Sciences
rioxxterms.typeJournal Article/Review

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