Quantum reactivity parameters computations for electrochemical behavior assessment

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.