Theoretical studies on sox (x=1-3) formation in the reaction of ch3so radical with o-3
文献类型：期刊论文
| 作者 | Li, Xiaoyan1,2; Meng, Lingpeng1; Zheng, Shijun1 |
| 刊名 | Journal of molecular structure-theochem
 |
| 出版日期 | 2007-12-20 |
| 卷号 | 847期号:1-3页码:52-58 |
| 关键词 | Ch3so radical Ch3so2 radical Topological analysis of electronic density Structure transition region |
| ISSN号 | 0166-1280 |
| DOI | 10.1016/j.theochem.2007.08.038 |
| 通讯作者 | Zheng, shijun(sjzheng@mail.hebtu.edu.cn) |
| 英文摘要 | The reaction of ch3so radical with o-3 has been studied at mp2/6-311++g (2df, p) level. geometries of the reactants, transition states (ts) and products have been optimized and the transition states are found for the first time. the breakage and formation of the chemical bonds in the reaction have been discussed by the topological analysis of electronic density. the following conclusions were obtained: because the reaction has relative high energy barriers, the ch3so can be oxidized by o-3 at high temperature. the major oxidized products, so, and so3, are the precursor substance of acid rain. furthermore, osoo -> so3 (d-3h) reaction consists of two elementary reaction, the topological analysis of electron density results show that the ring transitional structure region exists not only in osoo -> so3 (c-s) process but also in so3 (c-s) -> so3 (d-3h) process. it is the first time we found a ring transitional structure exists in two elementary reactions. and there are two kinds of s-o bond characters in different so3 isomers. (c) 2007 elsevier b.v. all rights reserved. |
| WOS关键词 | SULFUR ; OXIDATION ; MECHANISM ; SE |
| WOS研究方向 | Chemistry |
| WOS类目 | Chemistry, Physical |
| 语种 | 英语 |
| WOS记录号 | WOS:000251745900008 |
| 出版者 | ELSEVIER SCIENCE BV |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2380677 |
| 专题 | 中国科学院大学 |
| 通讯作者 | Zheng, Shijun |
| 作者单位 | 1.Hebei Normal Univ, Coll Chem, Inst Computat Quantum Chem, Shijiazhuang 050016, Peoples R China 2.Chinese Acad Sci, Grad Sch, Dept Chem, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Li, Xiaoyan,Meng, Lingpeng,Zheng, Shijun. Theoretical studies on sox (x=1-3) formation in the reaction of ch3so radical with o-3[J]. Journal of molecular structure-theochem,2007,847(1-3):52-58. |
| APA | Li, Xiaoyan,Meng, Lingpeng,&Zheng, Shijun.(2007).Theoretical studies on sox (x=1-3) formation in the reaction of ch3so radical with o-3.Journal of molecular structure-theochem,847(1-3),52-58. |
| MLA | Li, Xiaoyan,et al."Theoretical studies on sox (x=1-3) formation in the reaction of ch3so radical with o-3".Journal of molecular structure-theochem 847.1-3(2007):52-58. |
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来源：中国科学院大学
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