title: Toward Predicting Full Catalytic Cycle Using Automatic Reaction Path Search Method: A Case Study on HCo(CO)3-Catalyzed Hydroformylation.
abstract: 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.
authors.affiliation: The Hakubi Center, Kyoto University , Kyoto 606-8302, Japan.|Fukui Institute for Fundamental Chemistry, Kyoto University , Kyoto 606-8103, Japan.
authors.forename: Satoshi
authors.initials: S
authors.lastname: Maeda
authors.affiliation: Fukui Institute for Fundamental Chemistry, Kyoto University , Kyoto 606-8103, Japan.|Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University , Atlanta, Georgia 30322, United States.
authors.forename: Keiji
authors.initials: K
authors.lastname: Morokuma