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

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2015
2298.pdf (423.6Kb)
Authors
Nikolić, Katarina
Aleksić, Mara
Kapetanović, Vera
Agbaba, Danica
Article (Published version)
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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
Source:
Journal of the Serbian Chemical Society, 2015, 80, 8, 1035-1049
Publisher:
  • Srpsko hemijsko društvo, Beograd
Funding / projects:
  • Synthesis, Quantitative Structure and Activity Relationship, Physico-Chemical Characterisation and Analysis of Pharmacologically Active Substances (RS-172033)

DOI: 10.2298/JSC150129019N

ISSN: 0352-5139

WoS: 000364205200006

Scopus: 2-s2.0-84947794803
[ Google Scholar ]
8
4
URI
https://farfar.pharmacy.bg.ac.rs/handle/123456789/2300
Collections
  • Radovi istraživača / Researchers’ publications
Institution/Community
Pharmacy
TY  - 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 . .

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