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SiH3与C6H6反应机理的理论研究
Theoretical Study on Reaction of SiH3 with C6H6
【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.
【Abstract】 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；
【Key words】 silyl radicals； benzene； reaction mechanism； density functional theory；
【Key words】 silyl radicals； benzene； reaction mechanism； density functional theory；
- 【文献出处】 甘肃联合大学学报(自然科学版) ,Journal of Gansu Lianhe University(Natural Science Edition) , 编辑部邮箱 ,2009年04期
- 【分类号】O643.12
- 【下载频次】36