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- Title
Properties Assessment by Quantum Mechanical Calculations for Azulenes Substituted with Thiophen– or Furan–Vinyl–Pyridine.
- Authors
Ciocirlan, Oana; Ungureanu, Eleonora-Mihaela; Vasile, Alina-Alexandra; Stefaniu, Amalia
- 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.
- Subjects
VALUATION of real property; THIOPHENES; DENSITY functional theory; REDUCTION potential; HEAVY metals
- Publication
Symmetry (20738994), 2022, Vol 14, Issue 2, pN.PAG
- ISSN
2073-8994
- Publication type
Article
- DOI
10.3390/sym14020354