Отправить статью по E-mail Theoretical Study of Substituent Effect in Aryl Group Migration in (para-C6H4X)Mn(CO)5 Complexes
- Авторы: Zamani A.1, Ghiasi R.2, Sadjadi M.S.1, Yousefi M.1
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Учреждения:
- Department of Chemistry, Science and Research Branch
- Department of Chemistry, East Tehran Branch
- Выпуск: Том 63, № 7 (2018)
- Страницы: 906-910
- Раздел: Theoretical Inorganic Chemistry
- URL: https://bakhtiniada.ru/0036-0236/article/view/168833
- DOI: https://doi.org/10.1134/S0036023618070240
- ID: 168833
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Аннотация
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.
Об авторах
Ali Zamani
Department of Chemistry, Science and Research Branch
Автор, ответственный за переписку.
Email: rezaghiasi1353@yahoo.com
Иран, Tehran
Reza Ghiasi
Department of Chemistry, East Tehran Branch
Email: rezaghiasi1353@yahoo.com
Иран, Tehran
Mirabdollah Sadjadi
Department of Chemistry, Science and Research Branch
Email: rezaghiasi1353@yahoo.com
Иран, Tehran
Mohammad Yousefi
Department of Chemistry, Science and Research Branch
Email: rezaghiasi1353@yahoo.com
Иран, Tehran
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