Acta Chimica Sinica ›› 2004, Vol. 62 ›› Issue (9): 854-859. Previous Articles     Next Articles

CH2FCF3与O(1D)反应机理的理论研究

胡武洪1, 申伟1,2, 李明2   

  1. 1. 涪陵师范学院化学系,重庆涪陵,408003;
    2. 西南师范大学化学系,重庆,400715
  • 收稿日期:2003-09-01 修回日期:2003-12-29 出版日期:2004-05-14 发布日期:2014-02-17
  • 通讯作者: 李明,E-mail:liming@swnu.edu.cn E-mail:liming@swnu.edu.cn
  • 基金资助:
    重庆市应用基础资助项目(No.2002-7473).

Theoretical Studies of Mechanism of Reaction between O(1D) and CH2FCF3

HU Wu Hong1, SHEN Wei1,2, LI Ming2   

  1. 1.Department of Chemistry, Fuling Normal College, Chongqing 408003;
    2.Department of Chemistry, Southwest China Normal University, Chongqing 400715
  • Received:2003-09-01 Revised:2003-12-29 Online:2004-05-14 Published:2014-02-17

By means of the density functional theory (DFT) and the G3(MP2)B3 method, the reaction between O(1D) and CH2FCF3 was studied.The geometries of the reactants, the transition states, and the products were completely optimized at the UB3LYP/6-31G(d) computational levels.The electronic densities were also computed at the UB3LYP/6-311++G(3df, 3pd) level.All the transition states were verified by the vibrational analysis and the IRC calculations.The mechanism of the reaction was confirmed.

Key words: O(1D),CH2FCF3,mechanism of reaction,G3(MP2)B3,DFT