Acta Phys. -Chim. Sin. ›› 2006, Vol. 22 ›› Issue (02): 156-160.doi: 10.3866/PKU.WHXB20060206

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

ZHENG Yan; ZHA Dong; LI Lai-cai   

  1. College of Chemistry & Materials Science, Sichuan Normal University, Chengdu 610066, P. R. China
  • Received:2005-07-13 Revised:2005-09-19 Published:2006-01-22
  • Contact: LI Lai-cai

Abstract: 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.

Key words: Reaction pathway, Transition state, Activation energy, CF3O2 radical