摘要
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 reaction between ethylene radicals and nitric oxide had been studied by using the B3LYP/6-311G^＊＊ and the high-level electron-correlation CCSD（T）/6-311G^＊＊ single-point levels. The geometries for reactants, the transition states and the products were completely optimized. All of the transition states were verified by the vibration analysis and the internals reaction coordinate （ IRC ） calculations. The results showed that the reaction is multi-channel and multi-step. Five products, P1 - P5, may be obtained via the complex reaction channels, i.e. association, H-shift, dissociation.
出处
《化学通报》
CAS
CSCD
北大核心
2009年第7期655-659,共5页
Chemistry
基金
塔里木大学校长基金硕士资金项目(TDZKSS06007、TDZKSS06011)资助
关键词
反应机理
C2H3
NO
密度泛函理论
Reaction mechanism, Ethylene radicals, Nitric oxide, Density functional theory （DFT）
