【摘要】 用密度泛函理论 (DFT)研究了CH2 与NO化学反应机理 .在B3LYP/ 6 -31 +G 水平上用梯度解析技术全自由度优化上述反应的反应物、产物和反应路径上的中间体、过渡态的几何构型 ,并通过频率振动分析确认中间体和过渡态 .分析原子净电荷分布规律 ,沿IRC反应路径的能量、构型变化曲线来描述 ,从而确定了此反应的可能反应通道有 :(a)R→IM1→TS1→P1和 (b)R→IM1→TS2→IM 2→TS3→IM3→TS4→IM4-trans IM4-cis→TS5→IM5→TS6→P2 .研究表明最佳反应通道为 (b) .更多还原

【Abstract】 The mechanism of the reaction between CH 2 and NO is studied by using Density Function Theory. The geometry configurations of reactants, transition states, intermediates and products are optimized on B3LYP/6-31+G  level by gradient analysis technology full freedom. And the transition states and intermediates are verified by frequency vibration analysis. In this paper, we show the atomic net charge distribution, and describe the energy along IRC reaction pathways and the configuration variety curve. Therefore, the possible and the best reaction pathway can be confirmed. The former is (a)R→IM1→TS1→P1,(b)R→IM1→TS2→IM2→TS3→IM3→TS4→IM4- trans IM4- cis →TS5→IM5→TS6→P2, and the latter is (b).更多还原