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

KATARINA NIKOLIĆ, MARA M. ALEKSIĆ, VERA KAPETANOVIĆ, DANICA AGBABA

Abstract


The adsorption and electroreduction behavior of cefpodoxime pro­xetil, cefotaxime, desacetylcefotaxime, cefetamet, ceftriaxone, ceftazidime, and cefuroxime axetil at a mercury electrode surface were studied using cyclic (CV), differential pulse (DPV) and adsorptive stripping differential pulse (AdSDPV) voltammetry. The quantitative structure property relationship (QSPR) study of the seven cephalosporins adsorption at the mercury electrode was based on density functional theory DFT-B3LYP/6-31G(d,p) calculations of molecular orbitals, partial charges and electron densities of the analytes. The DFT-parameters and QSPR model explain well the process of adsorption of the examined cephalosporins. The QSPR study defined that cephalosporins with 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.



Keywords


cephalosporins; AdSDPV; CV; DFT; QSPR; computational electro­chemistry

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DOI: https://doi.org/10.2298/JSC150129019N

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