【摘要】 采用密度泛函理论 (DFT)方法在B3LYP/ 6 31 1G(d ,p)计算水平上 ,对CH2 CO与CN反应的两个通道的反应物、产物、过渡态和中间体的几何构型进行了优化。计算表明通道(1 )是加成 消除机理 ,而通道 (2 )则是吸氢反应机理。应用CCSD(T)方法计算反应中各物种的单点能量 ,得出通道(1 )和通道 (2 )的活化位垒分别是 30 37kJ/mol和 86 4 9kJ/mol,两条通道都是放热反应。计算结果表明反应 (1 )是主反应通道 ,与实验结果一致更多还原

【Abstract】 The geometry of all the reactants, products, transition states and intermediate were optimized using Density Function Theory(DFT) method at the level of B3LYP/6 311G ( d, p ). The results show that the reaction has two product channels [FK(W+11mm。56mm][TPP94,+10mm。55mm]. Reaction(1) is an addition elimination mechanism and (2) is a classical hydrogen abstraction. Using CCSD(T) single energy correction, the calculated energy barriers are 30 63?kJ/mol and 86 49?kJ/mol respectively. Theoretical calculations suggest that both reactions are exothermic and the reaction(1) is the dominant reaction channel. The calculated values of the reactions are consistent with the experimental results.更多还原