Computational study of substituent effect on the electronic properties of ferrocylidene acetophenones complexes

In this study, the substituent effect on the electronic, spectroscopic properties and thermodynamic parameters of neutral and oxidized states of ferrocylidene acetophenone complexes is 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 are determined. Ionization potential (IP), electron affinity, and reorganization energy values of these molecules are estimated. The thermodynamic parameters (free energy and enthalpy) of the oxidation reaction of the studied complexes are calculated. Also, a variation on the wavenumber of carbonyl group in both states is revealed as the correlations between the evaluated properties and Hammett s constant are explored.