Original scientific paper
https://doi.org/10.5599/jese.475
DFT calculations and electrochemical studies on azulene ligands for heavy metal ions detection using chemically modified electrodes
Amalia Stefaniu
; National Institute of Chemical - Pharmaceutical Research and Development - Bucharest, 112 Vitan Av., 031299, Bucharest, Romania
Maria-Daniela Pop
; Department of Inorganic Chemistry, Physical Chemistry and Electrochemistry, University "Politehnica" of Bucharest, Gh. Polizu 1-7, 011061, Bucharest, Romania
Georgiana-Luiza Arnold
; Department of Inorganic Chemistry, Physical Chemistry and Electrochemistry, University "Politehnica" of Bucharest, Gh. Polizu 1-7, 011061, Bucharest, Romania
Liviu Birzan
; Romanian Academy, Institute of Organic Chemistry “C. D. Nenitzescu”, Spl. Independentei, 202B, 060023-Bucharest, 35 P.O. Box 108, Romania
Lucia Pintilie
; National Institute of Chemical - Pharmaceutical Research and Development - Bucharest, 112 Vitan Av., 031299, Bucharest, Romania
Elena Diacu
; Department of Analytical Chemistry and Environmental Engineering, University "Politehnica" of Bucharest, Gh. Polizu 1-7, 011061, Bucharest, Romania
Eleonora-Mihaela Ungureanu
; Department of Inorganic Chemistry, Physical Chemistry and Electrochemistry, University "Politehnica" of Bucharest, Gh. Polizu 1-7, 011061, Bucharest, Romania
Abstract
A computational study on three related derivatives of 5-[(azulen-1-yl)methylene]-2-thioxoimidazolidin-4-one was conducted using density functional theory by calculating a series of molecular descriptors and properties of their optimized geometries (electrostatic and local ionization potentials, molecular frontier orbitals, etc.). Thermodynamic properties (zero-point energy, enthalpy, constant volume heat capacity, entropy and Gibbs energy) for these derivatives have been calculated and related to ligands electrochemical behavior. Reduction and oxidation potentials have been correlated to their calculated energy levels for LUMO and HOMO orbitals. Chemically modified electrodes based on these derivatives have been tested in view of heavy metal ions recognition, and their detection limits have been correlated to the calculated values of electron affinity.
Keywords
5-[(azulen-1-yl)methylene]-2-thioxoimidazolidin-4-one derivatives; quantum mechanical calculations; electrochemical behavior; modified electrodes; heavy metal ions
Hrčak ID:
194869
URI
Publication date:
3.3.2018.
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