Acta Chimica Sinica ›› 2005, Vol. 63 ›› Issue (12): 1042-1048. Previous Articles     Next Articles

Original Articles

CH2=CHCl与O(3P)反应的理论研究

胡武洪*,申伟   

  1. (涪陵师范学院化学系 重庆涪陵 408003)
  • 收稿日期:2004-09-17 修回日期:2005-02-16 出版日期:2005-06-28 发布日期:2010-12-10
  • 通讯作者: 胡武洪

Theoretical Study on Reaction between O(3P) and CH2=CHCl

HU Wu-Hong*, SHEN Wei   

  1. (Department of Chemistry, Fuling Normal College, Fuling, Chongqing 408003)
  • Received:2004-09-17 Revised:2005-02-16 Online:2005-06-28 Published:2010-12-10
  • Contact: HU Wu-Hong

By means of the density functional theory and QCISD (Quadratic configuration interaction calculation) methods, the reaction between O(3P) and CH2=CHCl has been studied. The geometries for the reactants, products, intermediates and transition states have been completely optimized at UB3LYP/6-311++G(d,p), UB3LYP/6-311++G(3df,3pd) computational levels. All the transition states have been verified by the vibrational analysis and the internal reaction coordinate calculations. The mechanism of the reaction has been confirmed. In view of energies, the channel of forming the products CH2=CHO+Cl is more favorable than the other channels.

Key words: CH2=CHCl, O(3P), reaction mechanism, density functional theory