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.
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