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Citation: Lei Ming, Feng Wen-Lin, Xu Zhen-Feng. Theoretical Study on Some Elementary Reactions of the Olefin Hydroformylation Cycle Catalyzed by Carbonyl Cobalt[J]. Acta Physico-Chimica Sinica, ;2000, 16(06): 522-526. doi: 10.3866/PKU.WHXB20000609 shu

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

1.
Department of Applied Chemistry,Beijing University of Chemical Technology,Beijing 100029

Received Date: 29 October 1999
Available Online: 15 June 2000

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.
- Carbonyl cobalt,
- Hydroformylation,
- Ab initio method,
- Effective core potential
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