TY - JOUR ID - 92309 TI - Computational study of substituent effect on the electronic properties of ferrocylidene acetophenones complexes JO - Eurasian Chemical Communications JA - ECC LA - en SN - 2717-0535 AU - Rahimi, Maryam AU - Jamehbozorgi, Saeed AU - Chermette, Henry AU - Ghiasi, Reza AU - Poor Kalhor, Mahboubeh AD - Department of chemistry, faculty of science, Arak branch, Islamic Azad University, Arak, Iran AD - Chemistry Department, Faculty of science, Hamedan branch, Islamic Azad university, Hamedan, Iran AD - Institut des sciences analytiques, Université Claude Bernard LYON-1, ENS-Lyon, CNRS UMR 5280, 43 boul. du 11 Nov. 1918, 69622 Villeurbanne, France AD - Department of Chemistry, Faculty of science, East Tehran Branch, Islamic Azad University, Tehran, IRAN AD - Department of Chemistry, faculty of Science, Farhangian University, Tehran, Iran Y1 - 2019 PY - 2019 VL - 1 IS - 5 SP - 411 EP - 418 KW - Ferrocene KW - Substituent effect KW - Ionization potential KW - electron affinity KW - thermodynamic parameters DO - 10.33945/SAMI/ECC.2019.5.1 N2 - 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. UR - https://www.echemcom.com/article_92309.html L1 - https://www.echemcom.com/article_92309_5140b142b6780c66838c9ad5cf760c46.pdf ER -