CRCU

Chemical Research in Chinese Universities ›› 2000, Vol. 16 ›› Issue (1): 31-35.

• Articles • Previous Articles     Next Articles

Ab Initio MO Studies on the Reaction Mechanism for Carbonyl Insertion Catalyzed by Carbonyl Cobalt Complex

LEI Ming1, FENG Wen-lin2, XU Zhen-feng1   

  1. 1. Department of Applied Chemistry, Beijing University of Chemical Technology, Beijing 100029, P. R. China;
    2. Department of Chemistry, Beijing Normal University, Beijing 100875, P. R. China
  • Received:1999-01-25 Online:2000-01-24 Published:2011-08-17

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Abstract: Ab initio method, under the effective core potential(ECP) approximation at HF/LANL2DZ level, has been employed to study the reaction mechanism of the carbonyl insertion of olefin hydroformylation catalyzed by a carbonyl cobalt HCo(CO)3.The two reaction paths have been discussed.The calculated potential energy barriers for the carbonyl migration and the ethyl group migration are 105.0 kJ/mol and 39.17 kJ/mol, respectively.The results indicate that the reaction path via ethyl migration is more energetically favorable than that via carbonyl insertion.

Key words: Carbonyl Cobalt, Hydroformylation, Ab initio method, Effective core potential