Reaction mechanisms and topological studies of electron density on the reaction of ch2sh radical and cl atom
文献类型：期刊论文
| 作者 | Sun, CH; Zeng, YL; Meng, LP; Zheng, SJ |
| 刊名 | Acta chimica sinica
 |
| 出版日期 | 2005-02-28 |
| 卷号 | 63期号:4页码:295-300 |
| 关键词 | Radical reaction Energy transition state Structure transition state Structure transition region Topological analysis of electronic density |
| ISSN号 | 0567-7351 |
| 通讯作者 | Sun, ch() |
| 英文摘要 | Two possible reaction. channels for the reaction of ch2sh + cl have been studied at the mp2(full)/6-311g(d,p) and b3lyp/6-311g(d,p) levels. geometries of the reactants, intermediates, transition states and products were optimized and irc calculations were carried out. the computed results show that the reaction proceeds through the addition of a cl atom to ch2sh by either cl-c or cl-s combination to form initial intermediates. the cleavage and formation of the chemical bonds in the reaction pathways have been discussed by the topological analysis of electronic density. the "energy transition state" and the "structure transition state" in both channels of the studied reaction have been found. the calculated results suggest the relationship between the reaction enthalpy and the "structure transition region". |
| WOS关键词 | HYDROGEN-SULFIDE |
| WOS研究方向 | Chemistry |
| WOS类目 | Chemistry, Multidisciplinary |
| 语种 | 英语 |
| WOS记录号 | WOS:000227223500008 |
| 出版者 | SCIENCE CHINA PRESS |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2377407 |
| 专题 | 中国科学院大学 |
| 通讯作者 | Sun, CH |
| 作者单位 | 1.Hebei Normal Univ, Inst Quantum Chem, Shijiazhuang 050091, Peoples R China 2.Coll Shijiazhuang, Dept Chem, Shijiazhuang 050000, Peoples R China 3.Chinese Acad Sci, Grad Sch, Dept Chem, Beijing 100039, Peoples R China |
| 推荐引用方式 GB/T 7714 | Sun, CH,Zeng, YL,Meng, LP,et al. Reaction mechanisms and topological studies of electron density on the reaction of ch2sh radical and cl atom[J]. Acta chimica sinica,2005,63(4):295-300. |
| APA | Sun, CH,Zeng, YL,Meng, LP,&Zheng, SJ.(2005).Reaction mechanisms and topological studies of electron density on the reaction of ch2sh radical and cl atom.Acta chimica sinica,63(4),295-300. |
| MLA | Sun, CH,et al."Reaction mechanisms and topological studies of electron density on the reaction of ch2sh radical and cl atom".Acta chimica sinica 63.4(2005):295-300. |
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来源：中国科学院大学
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