Theoretical studies on the reactions of no2 with ch3so, ch3ss, ch3so2 and ch3(s)(s)o
文献类型：期刊论文
| 作者 | Li, Xiaoyan; Meng, Lingpeng; Zheng, Shijun |
| 刊名 | Journal of molecular structure-theochem
 |
| 出版日期 | 2006-11-13 |
| 卷号 | 775期号:1-3页码:101-106 |
| 关键词 | Ch3sxoy radical No2 Reaction mechanism Topological analysis of electronic density |
| ISSN号 | 0166-1280 |
| DOI | 10.1016/j.theochem.2006.07.026 |
| 通讯作者 | Zheng, shijun(sjzheng@mail.hebtu.edu.cn) |
| 英文摘要 | The reactions of no2 with ch3so, ch3ss, ch3so2 and ch3s(s)o have been studied at mp2/6-311++g(d, p)//b3lyp/6-311++g (d, p) level. geometries of the reactants, intermediates (im), transition states (ts) and products have been optimized and geometries of the transition states are found for the first time. the different structures among four transition states have been discussed by the method of topological analysis of electronic density. the calculated results show that these reactions can proceed via singlet-state or triplet-state potential energy surface (pes). because of the high energy barrier of triplet pes, the singlet pes reaction is dominant. the reaction mechanisms of no2 with ch3so, ch3ss, ch3so2, ch3s(s)o are similar. on the singlet-state pes, one of o atom of no2 attacks the reactants first formed an intermediate, then the intermediate decomposed to ch3so2, ch3s(s)o, ch3so3, ch3s(s)o-2 and no. and because of the low dissociation energy of the processes, these four reactions could occur easily. (c) 2006 elsevier b.v. all rights reserved. |
| WOS关键词 | REACTION COORDINATE ; MECHANISM ; DENSITY |
| WOS研究方向 | Chemistry |
| WOS类目 | Chemistry, Physical |
| 语种 | 英语 |
| WOS记录号 | WOS:000242051600013 |
| 出版者 | ELSEVIER SCIENCE BV |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2379736 |
| 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 the reactions of no2 with ch3so, ch3ss, ch3so2 and ch3(s)(s)o[J]. Journal of molecular structure-theochem,2006,775(1-3):101-106. |
| APA | Li, Xiaoyan,Meng, Lingpeng,&Zheng, Shijun.(2006).Theoretical studies on the reactions of no2 with ch3so, ch3ss, ch3so2 and ch3(s)(s)o.Journal of molecular structure-theochem,775(1-3),101-106. |
| MLA | Li, Xiaoyan,et al."Theoretical studies on the reactions of no2 with ch3so, ch3ss, ch3so2 and ch3(s)(s)o".Journal of molecular structure-theochem 775.1-3(2006):101-106. |
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来源：中国科学院大学
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