Acta Phys. -Chim. Sin. ›› 2005, Vol. 21 ›› Issue (05): 490-493.doi: 10.3866/PKU.WHXB20050506

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Theoretical Study on the Mechanism of the Reaction of CH3CF2O2 with HO2 Radical

LI Lai-Cai; ZHU Yuan-Qiang; ZHA Dong; TIAN An-Min   

  1. College of Chemistry, Sichuan Normal University, Chengdu 610066; College of Chemistry, Sichuan University, Chengdu 610064
  • Received:2004-09-22 Revised:2004-11-29 Published:2005-05-15
  • Contact: LI Lai-Cai

Abstract: Density functional theory (DFT) B3LYP method was employed to study the mechanism of the reaction of CH3CF2O2 radical and HO2 radical at the 6-311G、6-311+G(d)、6-311++G(d, p) levels. The results indicate that there are two reaction pathways in this reaction. The main reaction pathway is CH3CF2O2 +HO2→IM1→TS1→CH3CF2OOH+O2, the corresponding activation energy is 77.21 kJ•mol-1, and the main products are O2 and CH3CF2OOH. They are in good agreement with the experimental results. The other reaction pathway is CH3CF2O + HO2→IM2→TS2→IM3→TS3→IM4 + IM5→IM4 + TS4→IM4 + OH + O2→TS5 + OH + O2→CH3 + CF2O + OH + O2→CH3OH + CF2O + O2, and the corresponding activation energy is 93.42 kJ•mol-1. The results show that this reaction pathway can also occur, and it is in agreement with the results in literatures.

Key words: Reaction pathway, Transition state, Activation energy, CH3CF2O2