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|Title:||Quantum reactivity parameters computations for electrochemical behavior assessment||Authors:||Vasile, Alina Alexandra
Ungureanu, Eleonora Mihaela
|Affiliations:||University Politehnica of Bucharest, Romania
National Institute for Chemical - Pharmaceutical Research and Development-ICCF, Romania
University Politehnica of Bucharest, Romania
|Keywords:||DFT computations;Oxido-reduction potential;Reactivity parameters||Issue Date:||Oct-2020||Publisher:||National Research and Development Institute for Industrial Ecology, INCD-ECOIND||Abstract:||
Structure of 2,6-bis((E)-2-(thiophen-2-yl)vinyl)-4-(5-isopropyl-3,8-dimethylazulen1-yl)pyridine (LV) was investigated by DFT method using computational tools, aiming to assess their molecular key parameters for reactivity and electrochemical behavior. Energetical levels of frontier molecular orbitals, the Highest Occupied
Molecular Orbital (HOMO) and of the Lowest Unoccupied Molecular Orbital (LUMO) were calculated and used to obtain global reactivity descriptors and an assessment of oxidation and reduction potentials for electrochemical applications. Some studies report correlations between the molecular orbital energies and their
reduction and oxidation potentials obtained from cyclic voltammetry. Consequently, we tried to verify this assumption using Density Functional Theory (DFT) in silico computations on the lowest energy conformer of the above-mentioned structure.
Book of Abstracts, 23rd International Symposium The Environment and the Industry, E-SIMI 2020, 24-25 September 2020, pp. 63-64
|Appears in Collections:||SIMI 2020|
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