高等学校化学学报 ›› 1990, Vol. 11 ›› Issue (10): 1155.

• 研究简报 • 上一篇    下一篇

羰基钴催化烯烃醛化反应中RCOCo(H)2(CO)3还原消去关键步骤的理论研究

薛石雷, 郭洪猷, 曹维良, 王作新   

  1. 北京化工学院应用化学系
  • 收稿日期:1989-03-17 出版日期:1990-10-24 发布日期:1990-10-24
  • 通讯作者: 王作新, 邮编: 100029
  • 基金资助:

    国家自然科学基金

Theoretical Studies on the Reductive Elimination of RCOCo(H)2(CO), in the Hydroformylation of Olefins with Cobalt Carbonyl as Catalyst

Xue Shilei, Guo Hongyou, Cao Weiliang, Wang Zuoxin   

  1. Department of Applied Chemistry, Beijing Institute of Chemical Thchnology, Beijing
  • Received:1989-03-17 Online:1990-10-24 Published:1990-10-24

摘要: 羰基钴催化烯烃醛化是一碳化学中的重要反应 在其催化循环过程中,RCOCo(CO)3与H2氧化加成生成RCOCO(H)2(CO)3[3],此中间体进一步还原消去生成醛是涉及氢在整个醛化反应催化循环中活化作用的关键步骤。

关键词: 烯烃醛化, 还原消去, ASED-MO

Abstract: The reductive elimination of RCOCo(H)2(CO)3, one of the key reaction in the hydro-formylation of olefins with cobalt carbonyl as a catalyst, has been studied in details by the semiemperi-cal method——ASED-MO. As a result, the reaction energy surfaces, reaction pathway, activation.energies and reaction heats have been obtained. On the basis, the authors have made a comparison between the results obtained here and others from previous paper on the key reaction of oxidative addition for hydrogen to species RCOCo(CO)3. The oxidative addition is a rate-determining step and the species RCOCo(H)2(CO)3 could be an unstable intermediate.

Key words: Hydroformylation of olefins, Reductive elimination, ASED-MO

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