Title of article :
Computational study of substituent effect on the electronic properties of ferrocylidene acetophenones complexes
Author/Authors :
Rahimi ، Maryam Department of chemistry - faculty of science - Islamic Azad University, Arak branch , Jamehbozorgi ، Saeed Chemistry Department - Faculty of science - Islamic Azad university, Hamedan branch , Chermette ، Henry Institut des sciences analytiques - Université Claude Bernard LYON-1 , Ghiasi ، Reza Department of Chemistry - Faculty of science - Islamic Azad University, East Tehran Branch , Poor Kalhor ، Mahboubeh Department of Chemistry - faculty of Science - Farhangian University
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 exchangecorrelation functional of M062X. 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.
Keywords :
Ferrocene , Substituent effect , Ionization potential , electron affinity , thermodynamic parameters
Journal title :
Eurasian Chemical Communications
Journal title :
Eurasian Chemical Communications
