Theoretical investigation on stability and isomerizations of ch3so isomers
文献类型：期刊论文
| 作者 | Li, Xiaoyan; Fan, Hongmin; Meng, Lingpeng; Zeng, Yanli; Zheng, Shijun |
| 刊名 | Journal of physical chemistry a
 |
| 出版日期 | 2007-03-29 |
| 卷号 | 111期号:12页码:2343-2350 |
| ISSN号 | 1089-5639 |
| DOI | 10.1021/jp067435e |
| 通讯作者 | Zheng, shijun(sjzheng@mail.hebtu.edu.cn) |
| 英文摘要 | The stability and isomerizations of ch3so isomers have been investigated at b3lyp/6-311g(d,p), mp2/6-311g(d,p), qcisd/6-311g(d,p), and ccsd(t)/6-311g(d,p) levels. geometries of isomers and transition states (ts) have been optimized at the b3lyp/6-311g(d, p) level. vibration analysis and the intrinsic reaction coordinate (irc) calculated at the same level have been applied to validate the connection of the stationary points. the four different methods give similar results: 11 isomers and 9 isomerization channels were found. ch3so and ch2(s)oh are the most stable species among the 11 isomers. furthermore, the breakage and formation of the chemical bonds in isomerization reactions have been discussed by the topological analysis method of electronic density. the "energy transition state (ets)" and the "structure transition state (sts)" of all the isomerizations have been found. the topological analysis shows that the relative positions of ets and sts are determined by reaction energy. the nonplanar four-member ring structure transition state (sts), which was first found in this paper, extended the concept of ring sts. |
| WOS关键词 | ATMOSPHERIC OXIDATION ; DIMETHYL SULFIDE ; NO2 ; SE ; MOLECULES ; MECHANISM ; KINETICS |
| WOS研究方向 | Chemistry ; Physics |
| WOS类目 | Chemistry, Physical ; Physics, Atomic, Molecular & Chemical |
| 语种 | 英语 |
| WOS记录号 | WOS:000245083600012 |
| 出版者 | AMER CHEMICAL SOC |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2380302 |
| 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 Quantum Chem, Shijiazhuang 050016, Peoples R China 2.Tianjin Inst Power Sources, Tianjin 300381, Peoples R China 3.Chinese Acad Sci, Grad Sch, Dept Chem, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Li, Xiaoyan,Fan, Hongmin,Meng, Lingpeng,et al. Theoretical investigation on stability and isomerizations of ch3so isomers[J]. Journal of physical chemistry a,2007,111(12):2343-2350. |
| APA | Li, Xiaoyan,Fan, Hongmin,Meng, Lingpeng,Zeng, Yanli,&Zheng, Shijun.(2007).Theoretical investigation on stability and isomerizations of ch3so isomers.Journal of physical chemistry a,111(12),2343-2350. |
| MLA | Li, Xiaoyan,et al."Theoretical investigation on stability and isomerizations of ch3so isomers".Journal of physical chemistry a 111.12(2007):2343-2350. |
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来源：中国科学院大学
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