Email this article Theoretical Study of Substituent Effect in Aryl Group Migration in (para-C6H4X)Mn(CO)5 Complexes
- Authors: Zamani A.1, Ghiasi R.2, Sadjadi M.S.1, Yousefi M.1
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Affiliations:
- Department of Chemistry, Science and Research Branch
- Department of Chemistry, East Tehran Branch
- Issue: Vol 63, No 7 (2018)
- Pages: 906-910
- Section: Theoretical Inorganic Chemistry
- URL: https://journals.rcsi.science/0036-0236/article/view/168833
- DOI: https://doi.org/10.1134/S0036023618070240
- ID: 168833
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Abstract
In this study, we report substituent effect on aryl group migration in (para-C6H4X)Mn(CO)5 complexes using mpw1pw91 quantum chemical calculations. These calculations reveal good linear relationships between barrier energy (ΔE), activation energy (ΔH‡), activation free energy (ΔG‡) values and rate constants with Hammett constants of X-substituents. The occupancy values of Mn–COcis and Mn–C(O)-(para-C6H4X) bonds in reactant, transition state and product were calculated by Natural bond orbital (NBO) method.
About the authors
Ali Zamani
Department of Chemistry, Science and Research Branch
Author for correspondence.
Email: rezaghiasi1353@yahoo.com
Iran, Islamic Republic of, Tehran
Reza Ghiasi
Department of Chemistry, East Tehran Branch
Email: rezaghiasi1353@yahoo.com
Iran, Islamic Republic of, Tehran
Mirabdollah Seyed Sadjadi
Department of Chemistry, Science and Research Branch
Email: rezaghiasi1353@yahoo.com
Iran, Islamic Republic of, Tehran
Mohammad Yousefi
Department of Chemistry, Science and Research Branch
Email: rezaghiasi1353@yahoo.com
Iran, Islamic Republic of, Tehran
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