Citation:
LI Lai-Cai, ZHU Yuan-Qiang, ZHA Dong, TIAN An-Min. Theoretical Study on the Mechanism of the Reaction of CH3CF2O2 with HO2 Radical[J]. Acta Physico-Chimica Sinica,
;2005, 21(05): 490-493.
doi:
10.3866/PKU.WHXB20050506
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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 od 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.
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