Computational study of substituent effect on the electronic properties of ferrocylidene acetophenones complexes
Journal Title: Eurasian Chemical Communications - Year 2019, Vol 1, Issue 0
Abstract
In this study, the substituent effect on the electronic, spectroscopic properties and thermodynamic parameters of neutral and oxidized states of ferrocylidene acetophenone complexes was investigated by adopting the hybrid meta exchange-correlation functional of M06-2X. The frontier orbitals and the highest occupied molecular orbitals–lowest unoccupied molecular orbitals gaps of the substituted compounds were determined. Ionization potential (IP), electron affinity, and reorganization energy values of these molecules were estimated. The thermodynamic parameters (free energy and enthalpy) of the oxidation reaction of the studied complexes were calculated. Also, a variation on the wavenumber of carbonyl group in both states was revealed. Correlations between the evaluated properties and Hammett's constant were explored.
Authors and Affiliations
Maryam Rahimi, Saeed Jamehbozorgi, Henry Chermette, Reza Ghiasi, Mahboubeh Poor Kalhor
Keywords
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- EP ID EP658118
- DOI 10.33945/SAMI/ECC.2019.5.1
- Views 159
- Downloads 0
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