Acta Chimica Sinica ›› 2009, Vol. 67 ›› Issue (24): 2845-2850. Previous Articles     Next Articles

Special Topic

三氟化氯和环氧丙烷反应的理论研究

闫华1,贡雪东2,王大喜3,唐西生4   

  1. 1. 台州学院医药化工学院
    2. 南京理工大学化学系
    3. 石油大学化工学院
    4. 二炮装备研究院第二研究所
  • 投稿日期:2009-05-15 修回日期:2009-07-18 发布日期:2010-02-04
  • 通讯作者: 闫华 E-mail:hyan@tzc.edu.cn

Theoretical Study on the Reaction of Chlorine Trifluoride with Propylene Oxide by Density Functional Theory

  • Received:2009-05-15 Revised:2009-07-18 Published:2010-02-04

Using the density functional theory (DFT), the reaction of chlorine trifluoride with propylene oxide was studied. At the B3PW91/6-31+G(d,p) level of DFT, the geometries of all species (reactants, transition states, and products) were optimized and the vibration frequencies and zero point vibrational energies (ZPVE) were calculated. All the energies of the species were obtained with the CCSD(T)/6-31+G(d,p)//B3PW91/6-31+G(d,p) method and ZPVE correction. The calculated results suggest that the reaction had various channels, yielding the products of C3H5O radical, C1F2 radical, and HF. The main reaction channel was C3H6O +C1F3→TS7→P2 (C3H5O +HF+ C1F2), the corresponding activation energy was 16.81 kJ/mol.

Key words: chlorine trifluoride, propylene oxide, density functional theory, reaction channel

CLC Number: