Acta Phys. -Chim. Sin. ›› 2000, Vol. 16 ›› Issue (06): 522-526.doi: 10.3866/PKU.WHXB20000609

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Theoretical Study on Some Elementary Reactions of the Olefin Hydroformylation Cycle Catalyzed by Carbonyl Cobalt

Lei Ming, Feng Wen-Lin, Xu Zhen-Feng   

  1. Department of Applied Chemistry,Beijing University of Chemical Technology,Beijing 100029|Department of Chemistry,Beijing Normal University,Beijing 100875
  • Received:1999-10-29 Revised:2000-01-20 Published:2000-06-15
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Abstract:

Ab initio method with effective core potential (ECP) approximation, has been employed to study the reaction mechanisms of some elementary reactions of the olefin hydroformylation cycle catalyzed by carbonyl cobalt at retricted Hartree Fock(RHF) level. The potential energy barriers for carbonyl insertion,H2 oxidative addition and reductive elimination are calculated as 67.79, 139.11 and 44.78 kJ•mol-1,respectively.The results indicate that the elementary reaction,H2 oxidative addition plays a more important role than carbonyl insertion and reductive elimination in olefin hydroformylation cycle catalyzed by carbonyl cobalt.

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