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CF3O2自由基和NO反应机理的理论研究

ZHENG,Yan,ZHA,Dong,LI,Lai-Cai

Acta Physico-chimica Sinica（2006）

Cited 8|Views3
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Abstract
用密度泛函理论(DFT)的B3LYP方法,分别在6-31G、6-311G、6-311+G(d)基组水平上研究了CF3O2自由基和NO反应机理.研究结果表明,CF3O2自由基和NO反应存在三条可行的反应通道,优化得到了相应的中间体和过渡态.从活化能看,通道CH3O2+NO→IM1→TS1→IM2→TS2→CF3O+ONO的活化能最低,仅为70.86 kJ·mol-1,是主要反应通道,主要产物是CF3O和NO2.而通道CH3O2+NO→IM1→TS3→CF3ONO2和CH3O2+NO→TS4→IM3→TS5→IM4→TS6→CF3O+NOO的活化能较高,故该反应难以进行.
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Key words
reaction pathway,transition state,activation energy,CF3O2 radical
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