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

• Main Authors: Nikolić Katarina, Aleksić Mara M., Kapetanović Vera, Agbaba Danica
• Format: Article
• Language: English
• Published: Serbian Chemical Society 2015-01-01
• Series: Journal of the Serbian Chemical Society
• Subjects: cephalosporins; AdSDPV; CV; DFT; QSPR; computational electrochemistry
• Online Access: http://www.doiserbia.nb.rs/img/doi/0352-5139/2015/0352-51391500019N.pdf
• ISSN: 0352-5139; 1820-7421

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]