Properties Assessment by Quantum Mechanical Calculations for Azulenes Substituted with Thiophen– or Furan–Vinyl–Pyridine
Oana Ciocirlan,
Eleonora-Mihaela Ungureanu,
Alina-Alexandra Vasile (Corbei),
Amalia Stefaniu
Affiliations
Oana Ciocirlan
Department of Inorganic Chemistry, Physical Chemistry and Electrochemistry, Faculty of Applied Chemistry and Materials Science, University POLITEHNICA of Bucharest, Gheorghe Polizu 1-7, Sector 1, 011061 Bucharest, Romania
Eleonora-Mihaela Ungureanu
Doctoral School “Applied Chemistry and Materials Science”, University POLITEHNICA of Bucharest, 011061 Bucharest, Romania
Alina-Alexandra Vasile (Corbei)
Department of Inorganic Chemistry, Physical Chemistry and Electrochemistry, Faculty of Applied Chemistry and Materials Science, University POLITEHNICA of Bucharest, Gheorghe Polizu 1-7, Sector 1, 011061 Bucharest, Romania
Amalia Stefaniu
National Institute of Chemical, Pharmaceutical Research and Development, Bucharest, Vitan Av. 112, Sector 3, 031299 Bucharest, Romania
In this paper, azulenes substituted with thiophen– or furan–vinyl–pyridine are reported as heavy metal ligands in systems based on chemically modified electrodes. We undertook a computational study of their structures using density functional theory (DFT). Based on these computations, we obtained properties and key molecular descriptors related to chemical reactivity and electrochemical behavior. We investigated the correlation between some quantum parameters associated with the chemical reactivity and the complexing properties of the modified electrodes based on these ligands. The best correlations for the parameters were retained. We showed that the linear correlation between DFT-computed HOMO/LUMO energies and experimental redox potentials is very good.
