Theoretical studies on reaction mechanism of ch3so with no
文献类型：期刊论文
| 作者 | Li Xiao-Yan; Meng Ling-Peng; Zheng Shi-Jun |
| 刊名 | Chinese journal of chemistry
 |
| 出版日期 | 2007-10-01 |
| 卷号 | 25期号:10页码:1480-1485 |
| 关键词 | Ch3so radical No Reaction mechanism Spin electronic density |
| ISSN号 | 1001-604X |
| 通讯作者 | Zheng shi-jun(sjzheng@mail.hebtu.edu.cn) |
| 英文摘要 | The potential energy surface (pes) of ch3so radical with no reaction has been studied at mp2/6-311g(2df,p) and qcisd/6-311g(2df,p) levels. geometries of the reactants, transition states (ts) and products were optimized at b3lyp/6-311g(d,p) level. the geometries of the transition states were found for the first time. the calculated results show that the reaction can proceed via singlet-state or triplet-state pes. because of the high energy barrier of triplet surface, the singlet surface reactions are dominant. the topological analysis of electron density shows that there are two kinds of structural transition states (the bifurcation-type ring structure transition state and the t-shaped conflict structure transition state) in the titled reaction. the total electronic density of the reactants, ts and products and the spin electronic density on the triplet surface were also discussed in this paper. |
| WOS关键词 | DIMETHYL SULFIDE ; PHOTOOXIDATION ; KINETICS ; OXIDATION ; DISULFIDE ; RADICALS ; SE |
| WOS研究方向 | Chemistry |
| WOS类目 | Chemistry, Multidisciplinary |
| 语种 | 英语 |
| WOS记录号 | WOS:000250356900015 |
| 出版者 | WILEY-V C H VERLAG GMBH |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2383536 |
| 专题 | 中国科学院大学 |
| 通讯作者 | Zheng Shi-Jun |
| 作者单位 | 1.Grad Univ Chinese Acad Sci, Coll Chem & Chem Engn, Beijing 100049, Peoples R China 2.Hebei Normal Univ, Coll Chem, Inst Computat Quantum Chem, Shijiazhuang 050016, Hebei, Peoples R China |
| 推荐引用方式 GB/T 7714 | Li Xiao-Yan,Meng Ling-Peng,Zheng Shi-Jun. Theoretical studies on reaction mechanism of ch3so with no[J]. Chinese journal of chemistry,2007,25(10):1480-1485. |
| APA | Li Xiao-Yan,Meng Ling-Peng,&Zheng Shi-Jun.(2007).Theoretical studies on reaction mechanism of ch3so with no.Chinese journal of chemistry,25(10),1480-1485. |
| MLA | Li Xiao-Yan,et al."Theoretical studies on reaction mechanism of ch3so with no".Chinese journal of chemistry 25.10(2007):1480-1485. |
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来源：中国科学院大学
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