反式共轭类碳烯CH_2CH—CHC∶LiF氢迁移反应的DFT研究

DFT study on the H-transfer reaction of conjugated trans-CH_2CH—CHC∶LiF

应用密度泛函理论DFT方法,在B3LYP/6-31G*水平上研究了反式共轭类碳烯CH2CH—CHC∶LiF的氢迁移反应.计算优化了反应过程中的所有反应物、中间体、过渡态和产物的几何构型,通过频率振动分析确定中间体和过渡态.结果表明,在β位上的H原子迁移过程中,经历一个带有三元环结构的中间体和两个带有三元环结构的过渡态.第一步反应势垒较大.

H-transfer reaction of conjugated trans-CH2=CH-CH=C：LiF has been studied by DFT method at the B3LYP/6-31G^＊ level. The geometries of reactants, intermediate, transition states, and products have been optimized. The intermediate and transition states have been verified by frequency analysis. The calculated results indicated there are one intermediate and two transition states in the β- H-transfer reaction path. The energy barrier of the first step is much ligher than that of second one.