Voltammetric and theoretical studies of electrochemical behavior of cephalosporins at the mercury electrode

Autor: Nikolić Katarina, Aleksić Mara M., Kapetanović Vera, Agbaba Danica
Jazyk: angličtina
Rok vydání: 2015
Předmět:
Zdroj: Journal of the Serbian Chemical Society, Vol 80, Iss 8, Pp 1035-1049 (2015)
Druh dokumentu: article
ISSN: 0352-5139
1820-7421
DOI: 10.2298/JSC150129019N
Popis: Study of the adsorption and electroreduction behavior of cefpodoxime proxetil, cefotaxime, desacetylcefotaxime, cefetamet, ceftriaxone, ceftazidime, and cefuroxime axetile at the mercury electrode surface has been performed using Cyclic (CV), Differential Pulse (DPV), and Adsorptive Stripping Differential Pulse Voltammetry (AdSDPV). The Quantitative Structure Property Relationship (QSPR) study of the seven cephalosporins adsorption at the mercury electrode has been based on the density functional theory DFT-B3LYP/6-31G (d,p) calculations of molecular orbitals, partial charges and electron densities of analytes. The DFT-parameters and QSPR model explain well the process of adsorption of the examined cephalosporins. QSPR study defined that cefalosporins with lower charge of sulphur in the thiazine moiety, lower electron density on the nitrogen atom of the N-O bond, higher number of hydrogen bond accepting groups, and higher principal moment of inertia should express high adsorption on the mercury electrode. [Projekat Ministarstva nauke Republike Srbije, br. 172033]
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