物理化学学报 >> 1989, Vol. 5 >> Issue (06): 670-676.doi: 10.3866/PKU.WHXB19890606

研究论文 上一篇    下一篇

羰基钴催化烯烃醛化反应中氢活化作用的理论研究——Ⅰ.氢在RCOCo(CO)3上的氧化加成反应

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:1988-06-08 修回日期:1988-11-30 发布日期:1989-12-15
  • 通讯作者: 王作新

THEORETICAL STUDIES ON HYDROGEN ACTIVATION IN THE HYDROFORMYLATION OF OLEFINS WITH COBALT CARBONYL AS CATALYST Ⅰ. The additive-oxidation of hydrogen on RCOCo (CO)3

Xue Shilei; Guo Hungyou; Cao Weiliang; Wang Zuoxin   

  1. Department of Applied Chemistry; Beijing Institute of Chemical Technology
  • Received:1988-06-08 Revised:1988-11-30 Published:1989-12-15
  • Contact: Wang Zuoxin

摘要: 本文运用ASED-MO理论计算了羰基钴催化烯烃醛化反应中氢的氧化加成反应(CH_3COCo(CO)_3+H_2→CH_3COCo(H)_2(CO)_3)的反应物, 产物构型和反应过程的能量变化。得到了反应物、产物的稳定构型。由计算结果, 提出了两种可能的反应途径, 并分别获得了两种途径的位能面图。由此求出反应的活化能和反应热并根据计算结果对反应过程进行了讨论。

Abstract: The additive-oxidation of hydrogen in olefin hydroformylation catalyzed by cobalt carbonyl has been studied by using the ASED-MO mothod,in which the quantum chemical calculation was employed to the investigation the molecular geometries of reactants and products, as well as the energy variations with the proceeding of reaction.
From the calculated results, we have proposed that two reactive pathway be suitable for the reaction. The energy surfaces for both pathways were obtained respectively, and then the reaction process has been further disscussed in the light of calculating results.