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Theoretical Study on Reaction of SiH3 with NO2
Dai Guoliang1,2, Wang Yongcheng*1, Geng Zhiyuan1, Lü Lingling1, Wang Dongmei1
1.Department of Chemistry, Northwest Normal University, Lanzhou 730070;2.Department of Chemisty, Fudan University, Shanghai 200433
Abstract:
The reaction between silyl radicals and nitric oxide was studied by using the B3LYP/6 311G and the high-level electron-correlation CCSD(T)/6-311G methods. The geometries for reactants, the transition states and the products were completely optimized. All the transition states are verified by the vibrational analysis and the intrinsic reaction coordinate (IRC) calculations. The results show that the reaction is via multi-channel and multi-step. Five products may be formed via the complex reaction channels, i.e. association, H-shift and dissociation.
Key words:  Reaction mechanism, Silyl radicals, Nitrogen dioxide, Density functional theory (DFT)
FundProject:
附件
SiH3与NO2反应机理的理论研究
戴国梁1,2, 王永成*1, 耿志远1, 吕玲玲1, 王冬梅1
1.西北师范大学化学化工学院,兰州,730070;2.复旦大学化学系,上海,200433
摘要:
采用密度泛函B3LYP/6-311G**和高级电子相关耦合簇CCSD(T)/6-311G**方法计算研究了SiH3与NO2的反应机理,全参数优化了反应势能面上各驻点的几何构型,用内禀反应坐标(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NO2是一多通道多步骤的反应,经过缔合,氢转移和离解等复杂过程,最终得到5种产物.
关键词:  反应机理  SiH3  NO2  密度泛函
DOI:10.1088/1674-0068/18/4/522-526
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