Acta Chimica Sinica ›› 2008, Vol. 66 ›› Issue (13): 1523-1528. Previous Articles     Next Articles

甲醇溶剂中Baylis-Hillman反应机理的DFT研究

樊建芬* 杨春红 何梁君   

  1. (苏州大学化学化工学院 苏州 215123)
  • 投稿日期:2007-11-27 修回日期:2008-01-04 发布日期:2008-07-14
  • 通讯作者: 樊建芬

DFT Study on the Mechanism of Baylis-Hillman Reaction in the Solvent of Methanol

FAN, Jian-Fen* YANG, Chun-Hong HE, Liang-Jun   

  1. (Faculty of Chemistry and Chemical Engineering, Suzhou University, Suzhou 215123)
  • Received:2007-11-27 Revised:2008-01-04 Published:2008-07-14
  • Contact: FAN, Jian-Fen

B3LYP/6-311++G** calculations have been carried out to study the trimethylamine-catalyzed Baylis-Hillman reaction between acraldehyde and formaldehyde in the solvent of methanol using a supermolecular model. The optimized geometries and energies of all the species involved in the reaction were obtained, and the relative energy profile was completed. The microscopic process of the Baylis-Hillman reaction in the solvent of methanol was discussed.

Key words: B3LYP, supermolecular model, Baylis-Hillman reaction, trimethylamine, acraldehyde, formaldehyde, methanol