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Toward Predicting Full Catalytic Cycle Using Automatic Reaction Path Search Method: A Case Study on HCo(CO)3-Catalyzed Hydroformylation

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journal contribution
posted on 14.02.2012, 00:00 by Satoshi Maeda, Keiji Morokuma
Toward systematic prediction of reaction pathways in complex chemical reaction systems by quantum chemical calculations, a new automatic reaction path search approach has been proposed on the basis of the artificial force induced reaction (AFIR) method [J. Chem. Theory Comput. 2011, 7, 2335–2345.]. We demonstrate in this Letter that this approach enabled semiautomatic determination of the full catalytic cycle of the HCo(CO)3-catalyzed hydroformylation. The search was fully systematic; no initial guess was required concerning the entire reaction mechanism as well as each transition-state structure. This approach opens the door to nonempirical prediction of complex reaction mechanisms involving multiple steps in multiple pathways, such as full cycles of catalytic reactions.