| SiH3与NO2反应机理的理论研究 |
| |
| 摘 要： |
|
Theoretical Study on Reaction of SiH3 with NO2 |
| |
| Authors: | Dai Guoliang Wang Yongcheng Geng Zhiyuan Lü Lingling Wang Dongmei |
| |
| Institution: | {{each article.affiliations aff i}}
{{if aff.addressEn && aff.addressEn != ""}}
{{if aff.label && aff.label != "" && article.affiliations.length != 1}}{{@ aff.label}}.{{/if}}{{@ aff.addressEn}}{{/if}}
{{/each}} |
| |
| 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 万方数据 等数据库收录！ |
| 点击此处可从《化学物理学报(中文版)》浏览原始摘要信息 |
| 点击此处可从《化学物理学报(中文版)》下载免费的PDF全文 |
