引用本文:
雷鸣, 冯文林, 徐振峰. 羟基钴催化氢甲酰化反应的理论研究[J]. 物理化学学报,
2000, 16(06): 522-526.
doi:
10.3866/PKU.WHXB20000609
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
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
羟基钴催化氢甲酰化反应的理论研究
English
Theoretical Study on Some Elementary Reactions of the Olefin Hydroformylation Cycle Catalyzed by Carbonyl Cobalt
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.
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Key words:
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Carbonyl cobalt
- / Hydroformylation
- / Ab initio method
- / Effective core potential
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