Properties Assessment by Quantum Mechanical Calculations for Azulenes Substituted with Thiophen– or Furan–Vinyl–Pyridine

Abstract

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.

Surface Characterization of Modified Electrodes Based on 4-(Azulen-1-yl)-2,6-bis((E)-2-(thiophen-2-yl)vinyl)pyridine

“…(vinyl)pyridine led to a DL = 5 × 10 −8 M for Pb(II), as reported in [19]. In order to understand these differences between the performances of modified electrodes based on monomers with similar structures, but with different substituents, DFT calculations were performed [20]. They were similar to those performed for other azulene derivatives [21][22][23] and helped to find correlations between the electrooxidation potential and structure.…”