SiH_3与C_6H_6反应机理的理论研究  

Theoretical Study on Reaction of SiH_3 with C_6H_6

作　　者：张兴辉[1] 张德成[2] 张伏龙[1] 

机构地区：[1]甘肃联合大学化工学院,甘肃兰州730000 [2]朝阳师范高等专科学校,辽宁朝阳122000

出　　处：《甘肃联合大学学报（自然科学版）》2009年第4期50-52,共3页Journal of Gansu Lianhe University :Natural Sciences

摘　　要：摘要:采用密度泛函理论(DFT)对SiH3自由基与C6H6反应机理进行了研究,在B3LYP/6-311G**水平上全参数优化了反应势能面上各驻点(反应物,中间体,过渡态和产物)的几何构型,通过内禀反应坐标(IRC)计算和频率分析方法,对过渡态进行了验证.研究结果表明,SiH3与C6H6可以通过两种不同反应通道形成不同产物.The reaction mechanism of silyl radicals with benzene was studed by B3LYP method of density function theory. The geometries for reactants, intermediates, transition states and products were completely optimized at the B3LYP/6-311G level. All the transition states were verified by the results of vibrational analysis and the intrinsic reation coordinate （IRC） calculations. The results show that the reaction is via two channels and two products may be formed via the different reaction channels.

关 键 词：SiH3 自由基 C6H6 反应机理 密度泛函 

分 类 号：G641.121[文化科学—高等教育学]