| SiH3与C6H6反应机理的理论研究 |
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| 引用本文： | 张兴辉,张德成,张伏龙.SiH3与C6H6反应机理的理论研究[J].甘肃联合大学学报(自然科学版),2009,23(4):50-52. |
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| 作者姓名： | 张兴辉 张德成 张伏龙 |
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| 作者单位： | 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 |
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| 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.
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| 关 键 词： | SiH3自由基 反应机理 密度泛函 |
Theoretical Study on Reaction of SiH_3 with C_6H_6 |
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| ZHANG Xing-hui,ZHANG De-cheng,ZHANG Fu-long.Theoretical Study on Reaction of SiH_3 with C_6H_6[J].Journal of Gansu Lianhe University :Natural Sciences,2009,23(4):50-52. |
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| Authors: | ZHANG Xing-hui ZHANG De-cheng ZHANG Fu-long |
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| Institution: | 1.School of Chemical Engineering;Gansu Lianhe University;Lanzhou 730000;China;2.Chaoyang Teachers College;Liaoning Chaoyang;122000;China |
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| 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. |
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| Keywords: | C6H6 |
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