Details

Autor(en) / Beteiligte

• Zamani, Ali
• Ghiasi, Reza
• Sadjadi, Mirabdollah Seyed
• Yousefi, Mohammad

Titel

Theoretical Study of Substituent Effect in Aryl Group Migration in (para-C6H4X)Mn(CO)5 Complexes

Ist Teil von

• Russian journal of inorganic chemistry, 2018-07, Vol.63 (7), p.906-910

Ort / Verlag

Moscow: Pleiades Publishing

Erscheinungsjahr

2018

Link zum Volltext

Quelle

SpringerLink (Online service)

Beschreibungen/Notizen

• In this study, we report substituent effect on aryl group migration in ( para -C 6 H 4 X)Mn(CO) 5 complexes using mpw1pw91 quantum chemical calculations. These calculations reveal good linear relationships between barrier energy (Δ E ), activation energy (Δ H ‡ ), activation free energy (Δ G ‡ ) values and rate constants with Hammett constants of X-substituents. The occupancy values of Mn–CO cis and Mn–C(O)-( para -C 6 H 4 X) bonds in reactant, transition state and product were calculated by Natural bond orbital (NBO) method.