摘要
用密度泛函理论的B3LYP方法,以6-311+G**为基组,研究了F2Ge(1A1)与C2H4环加成反应的机理,并用经典过渡态理论计算了该反应在不同温度下的反应速率常数和平衡常数,讨论了取代基对该反应的影响。
The mechanism of the cycloaddition reaction of singlet difluorogermylene and ethylene has been studied by B3LYP/6-311+G^(**) method. Rate constants and equilibrium constants for reaction F_2Ge(~1A_1)+ C_2H_4 = F_2Ge-C_2H_4(IC)= c-F_2Ge-C_2H_4(TS)= c-F_2Ge C_2H_4(PR) at various temperatures have been calculated by using statistical thermodynamics method and transition state theory. Some effect factors of substituted group on the cycloaddition reaction have been discussed.
出处
《宝鸡文理学院学报（自然科学版）》
CAS
2004年第3期187-190,共4页
Journal of Baoji University of Arts and Sciences(Natural Science Edition)
关键词
二氟锗烯
环加成反应
密度泛函理论
difluorogermylene
cycloaddition reaction
density function theory (DFT)
