DFT calculations and electrochemical studies on azulene ligands for heavy metal ions detection using chemically modified electrodes

Authors

  • Amalia Stefaniu National Institute of Chemical - Pharmaceutical Research and Development - Bucharest, 112 Vitan Av., 031299, Bucharest
  • Maria-Daniela Pop Department of Inorganic Chemistry, Physical Chemistry and Electrochemistry, University "Politehnica" of Bucharest, Gh. Polizu 1-7, 011061, Bucharest
  • Georgiana-Luiza Arnold Department of Inorganic Chemistry, Physical Chemistry and Electrochemistry, University "Politehnica" of Bucharest, Gh. Polizu 1-7, 011061, Bucharest
  • Liviu Birzan Romanian Academy, Institute of Organic Chemistry “C. D. Nenitzescu”, Spl. Independentei, 202B, 060023-Bucharest, 35 P.O. Box 108
  • Lucia Pintilie National Institute of Chemical - Pharmaceutical Research and Development - Bucharest, 112 Vitan Av., 031299, Bucharest
  • Elena Diacu Department of Analytical Chemistry and Environmental Engineering, University "Politehnica" of Bucharest, Gh. Polizu 1-7, 011061, Bucharest
  • Eleonora-Mihaela Ungureanu Department of Inorganic Chemistry, Physical Chemistry and Electrochemistry, University "Politehnica" of Bucharest, Gh. Polizu 1-7, 011061, Bucharest

DOI:

https://doi.org/10.5599/jese.475

Keywords:

5-[(azulen-1-yl)methylene]-2-thioxoimidazolidin-4-one derivatives, quantum mechanical calculations, electrochemical behavior, modified electrodes, heavy metal ions

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.

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Published

03-03-2018

Issue

Vol. 8 No. 1 (2018)

Section

6th RSE SEE Special Issue

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This work is licensed under a Creative Commons Attribution 4.0 International License.

How to Cite

DFT calculations and electrochemical studies on azulene ligands for heavy metal ions detection using chemically modified electrodes. (2018). Journal of Electrochemical Science and Engineering, 8(1), 73-85. https://doi.org/10.5599/jese.475

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