Ab initio MO study of reaction mechanism for carbonyl migration of Co complex |
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| Authors: | Ming Lei Wenlin Feng Zhenfeng Xu |
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| Institution: | (1) Department of Applied Chemistry, Beijing University of Chemical Technology, 100029 Beijing, China;(2) Department of Chemistry, Beijing Normal University, 100875 Beijing, China |
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| Abstract: | 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. |
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| Keywords: | carbonyl cobalt hydroformylation ab initio method effective core potential |
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