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Citation: ZHENG Yan, ZHA Dong, LI Lai-cai. Theoretical Study on the Mechanism of the Reaction of CF₃O₂ with NO[J]. Acta Physico-Chimica Sinica, ;2006, 22(02): 156-160. doi: 10.3866/PKU.WHXB20060206 shu

Theoretical Study on the Mechanism of the Reaction of CF₃O₂ with NO

1.
College of Chemistry & Materials Science, Sichuan Normal University, Chengdu 610066, P. R. China

Received Date: 13 July 2005
Available Online: 22 January 2006

Density Function Theory (DFT) B3LYP method was employed to study the mechanism of the reaction of CF3O2 radical and NO with the 6-31G、6-311G、6-311+G(d) basis sets. The study results indicate that there are three reaction pathways in this reaction. The main reaction pathway is CF3O2+NO→IM1→TS1→IM2→TS2→CF3O+NO2, the corresponding activation energy is 70.86 kJ•mol-1. The other reaction pathways are CF3O2+NO→ IM1→TS3→ CF3ONO2 and CF3O2+NO→TS4→IM3→TS5→IM4→TS6→CF3O+NOO, the corresponding activation energies are 258.71 kJ•mol-1 and 278.60 kJ•mol-1, and these reaction pathways are difficult to carry out. The results show that the main products are CF3O and NO2, which is in agreement with the results in literatures.
- Reaction pathway;Transition state;Activation energy;CF3O2 radical
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Theoretical Study on the Mechanism of the Reaction of CF3O2 with NO

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通讯作者: 陈斌, bchen63@163.com

Theoretical Study on the Mechanism of the Reaction of CF₃O₂ with NO