| SiH3与NO2反应机理的理论研究 |
| |
| 引用本文： | 戴国梁,王永成,耿志远,吕玲玲,王冬梅.SiH3与NO2反应机理的理论研究[J].化学物理学报,2005,18(4):522-526. |
| |
| 作者姓名： | 戴国梁 王永成 耿志远 吕玲玲 王冬梅 |
| |
| 作者单位： | 西北师范大学化学化工学院，西北师范大学化学化工学院，西北师范大学化学化工学院，西北师范大学化学化工学院，西北师范大学化学化工学院 兰州730070，复旦大学化学系，上海200433，兰州730070，兰州730070，兰州730070，兰州730070 |
| |
| 基金项目： | ProjectsupportedbytheFoundofGansuProvincialEducationDepartment(021-22) |
| |
| 摘 要： | 采用密度泛函B3LYP/6311G和高级电子相关耦合簇CCSD(T)/6311G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 |
| 收稿时间： | 2004/6/10 0:00:00 |
Theoretical Study on Reaction of SiH3 with NO2 |
| |
| Institution: | Department of Chemistry, Northwest Normal University, Lanzhou 730070; Department of Chemisty, Fudan University, Shanghai 200433,Department of Chemistry, Northwest Normal University, Lanzhou 730070,Department of Chemistry, Northwest Normal University, Lanzhou 730070,Department of Chemistry, Northwest Normal University, Lanzhou 730070,Department of Chemistry, Northwest Normal University, Lanzhou 730070 |
| |
| 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. |
| |
| Keywords: | Reaction mechanism Silyl radicals Nitrogen dioxide Density functional theory (DFT) |
| 本文献已被 CNKI 维普 等数据库收录！ |
| 点击此处可从《化学物理学报》浏览原始摘要信息 |
| 点击此处可从《化学物理学报》下载免费的PDF全文 |
|
