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采用密度泛函B3LYP/6-311G**和高级电子相关耦合簇CCSD(T)/6-311G**方法计算研究了C2H.3与NO反应的机理,全参数优化了反应势能面上各物种的几何构型,用内禀反应坐标(IRC)计算和频率分析方法,对过渡态进行了验证。研究结果表明,C2H3.与NO是一多通道多步骤的反应,经过缔合、氢转移和离解等复杂过程,最终得到5种产物(P1～P5)。
The mechanism of the reaction between C2H.3 and NO was studied by using the density functional theory B3LYP / 6-311G ** and the advanced electron-related coupling cluster CCSD (T) / 6-311G **. All the parameters of the reaction potential surface were optimized. The geometry of the transition state was verified by the intrinsic reaction coordinate (IRC) calculation and the frequency analysis method. The results show that C2H3 and NO are multichannel multistep reactions. Five products (P1 ~ P5) are finally obtained through complex processes such as association, hydrogen transfer and dissociation.