Chinese Journal of Organic Chemistry ›› 2020, Vol. 40 ›› Issue (5): 1305-1309.DOI: 10.6023/cjoc201910028 Previous Articles     Next Articles


祁连山, 王涛, 魏永梅, 田恒水   

  1. 华东理工大学化工学院 上海 200237
  • 收稿日期:2019-10-23 修回日期:2019-12-23 发布日期:2020-01-21
  • 通讯作者: 田恒水

Study on the Effect of Co-reductant Aldehydes on Epoxidation of Propylene Catalyzed by Metalloporphyrins

Qi Lianshan, Wang Tao, Wei Yongmei, Tian Hengshui   

  1. School of Chemical Engineering, East China University of Science and Technology, Shanghai 200237
  • Received:2019-10-23 Revised:2019-12-23 Published:2020-01-21

On the basis of density functional theory, theoretical calculation is conducted to obtain the free energy barriers of the reaction path, which may exist in the process of propylene epoxidation with co-reductant acrolein, propanal, crotonaldehyde, N-butyl aldehyde and isobutyl aldehyde respectively. And the optimal reaction path was determined to be free radical addition of peroxy acyl and propylene through analysis and comparison. In addition, the conclusion that auto-oxidation process of aldehydes and the decarboxylation in the reaction process have a certain influence on the epoxidation reaction can be conducted, and the results are in good consistent with the experimental data. It has a certain guiding effect on the choosing of co-reducing aldehydes.

Key words: theoretical calculation, propylene epoxidation, co-reductant