Acta Phys. -Chim. Sin. ›› 1999, Vol. 15 ›› Issue (04): 308-312.doi: 10.3866/PKU.WHXB19990405

• ARTICLE • Previous Articles     Next Articles

Investigation of the Thermal Reaction of Propene Forming Methylcyclopentane

He Li-Zhen, Chen Guang-Ju, Liu Ruo-Zhang   

  1. Department of Chemistry,Beijing Normal University,Beijing 100875
  • Received:1998-07-08 Revised:1998-09-24 Published:1999-04-15
  • Contact: Liu Ruo-Zhang

Abstract:

 The mechanism of the thermal reaction(800K/4.00-26. 66kPa) of propene producing methylcyclopentane has been studied theorecally by ab initio MO method at the level of UMP/ 3-21G. The results show that it is a three-step biradical reaction with L4-biradical and 1, 5-biradical as intermediates in sequence. The reaction pathway found in this article confirms the mechanism proposed by experimentalists.

Key words: Propene, Methylcyclopentane, Ab initio MO method, UMP