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Ab initio method under the effective core potential (ECP) approximation is employed to study the reaction mechanism of carbonyl migration of the cycle of olefin hydroformylation catalyzed by a carbonyl cobalt HCo(CO)3 at Hartree-Fock (HF) level. The structures of the reactant, transition state and product for the reaction are determined. The energy of each stationary point is corrected at MP2/LAN2DZ//LANL2DZ+ZPE (zero-point energy) level. The calculated activation barrier is 28.89 kJ/mol.
Ab initio method under the effective core potential (ECP) approximation is employed to study the reaction mechanism of carbonyl migration of the cycle of olefin hydroformylation catalyzed by a carbonyl cobalt HCo (CO) 3 at Hartree-Fock (HF) level. The structures of The reactant, transition state and product for the reaction are determined. The energy of each stationary point is corrected at MP2 / LAN2DZ // LANL2DZ + ZPE (zero-point energy) level. The calculated activation barrier is 28.89 kJ / mol.