Voltammetric and theoretical studies of the electrochemical behavior of cephalosporins at a mercury electrode
Апстракт
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.
Кључне речи:
cephalosporins / AdSDPV / CV / DFT / QSPR / computational electrochemistryИзвор:
Journal of the Serbian Chemical Society, 2015, 80, 8, 1035-1049Издавач:
- Srpsko hemijsko društvo, Beograd
Финансирање / пројекти:
DOI: 10.2298/JSC150129019N
ISSN: 0352-5139
WoS: 000364205200006
Scopus: 2-s2.0-84947794803
Институција/група
PharmacyTY - JOUR AU - Nikolić, Katarina AU - Aleksić, Mara AU - Kapetanović, Vera AU - Agbaba, Danica PY - 2015 UR - https://farfar.pharmacy.bg.ac.rs/handle/123456789/2300 AB - 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. PB - Srpsko hemijsko društvo, Beograd T2 - Journal of the Serbian Chemical Society T1 - Voltammetric and theoretical studies of the electrochemical behavior of cephalosporins at a mercury electrode VL - 80 IS - 8 SP - 1035 EP - 1049 DO - 10.2298/JSC150129019N ER -
@article{ author = "Nikolić, Katarina and Aleksić, Mara and Kapetanović, Vera and Agbaba, Danica", year = "2015", 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.", publisher = "Srpsko hemijsko društvo, Beograd", journal = "Journal of the Serbian Chemical Society", title = "Voltammetric and theoretical studies of the electrochemical behavior of cephalosporins at a mercury electrode", volume = "80", number = "8", pages = "1035-1049", doi = "10.2298/JSC150129019N" }
Nikolić, K., Aleksić, M., Kapetanović, V.,& Agbaba, D.. (2015). Voltammetric and theoretical studies of the electrochemical behavior of cephalosporins at a mercury electrode. in Journal of the Serbian Chemical Society Srpsko hemijsko društvo, Beograd., 80(8), 1035-1049. https://doi.org/10.2298/JSC150129019N
Nikolić K, Aleksić M, Kapetanović V, Agbaba D. Voltammetric and theoretical studies of the electrochemical behavior of cephalosporins at a mercury electrode. in Journal of the Serbian Chemical Society. 2015;80(8):1035-1049. doi:10.2298/JSC150129019N .
Nikolić, Katarina, Aleksić, Mara, Kapetanović, Vera, Agbaba, Danica, "Voltammetric and theoretical studies of the electrochemical behavior of cephalosporins at a mercury electrode" in Journal of the Serbian Chemical Society, 80, no. 8 (2015):1035-1049, https://doi.org/10.2298/JSC150129019N . .