F原子与CH_2CO反应体系过渡态的确定和动力学研究

Confirmation of the transition states and kinetics study of F+CH_2CO reaction system

使用Gaussioan94程序包,在B3LYP 6-311G 基组水平对F+CH2CO反应体系的各物种进行全优化.我们用虚频的数目(0或1)来判断物种是稳定构型还是过渡态,并用电子布居分析来阐明反应过程.在此基础上,我们计算出各反应通道的反应速率,从而验证了F+CH2CO→CH2FCO→TS1→CO+CH2F是主产物通道和CO+CH2F是主要产物的结论.

Gaussioan94 program package was employed at B3LYP/6-311++G** level to fully optimize all species involving the F+CH_2CO reaction system. The number of imaginary frequency was utilized to confirm whether the species is a local minimum or a transition state,and the population analysis was used to enucleate the reaction mechanism. Then,the reaction rates of all reaction channels were figured out,and proved that F+CH_2CO → CH_2FCO → TS1 → CO+CH_2F is the dominated reaction channel and CO + CH_2F are the principal products.