CH2F自由基与HNCO反应机理的理论研究

采用密度泛函理论的B3LYP方法,在6-311 G(d,p)基组水平上研究了CH2F自由基与HNCO的微观反应机理,优化了反应过程中的反应物、中间体、过渡态和产物的几何构型,通过振动分析验证了所有可能的过渡态;并且还在QCISD(T)/6- 311 G**//B3LYP/6-311 G(d,p)机组水平上计算了相应单点能．找到了CH2F自由基与HNCO反应的7条可行的反应通道,对结果的分析表明,CH2F HNCO→TS8→IM5→TS9→IM4通道的控制步骤活化能最低,是该反应的主要通道．

Theoretical Study on the Reaction Mechanism of CH2F Radical with HNCO

The reaction mechanism of CH2F radical with HNCO was investigated by density functional theory (DFT) at the B3LYP/6-311 G(d,p) level. The geometries of the reactants, the intermediates, the transition states and the products were optimized. The transition states were verified through the vibration analysis. The relative energies were calculated at the QCISD(T)/6-311 G**//B3LYP/6-311 G(d,p) level. Seven feasible reaction pathways of the reaction were studied. The results indicate that the pathway (5) is the most favorable to occur, so it is the main pathway of the reaction.