A systematic computational study on the reactions of dimethyl sulfoxide with xo (x = no2, cl, br and i)
文献类型：期刊论文
| 作者 | Li, Xiaoyan1,2; Zeng, Yanli1; Meng, Lingpeng1; Zheng, Shijun1 |
| 刊名 | Journal of molecular structure-theochem
 |
| 出版日期 | 2008-06-15 |
| 卷号 | 858期号:1-3页码:18-25 |
| 关键词 | Dmso No3 Xo radical Reaction mechanism Topological analysis of electronic density |
| ISSN号 | 0166-1280 |
| DOI | 10.1016/j.theochem.2008.01.027 |
| 通讯作者 | Zheng, shijun(sjzheng@mail.hebtu.edu.cn) |
| 英文摘要 | The reactions of dimethyl sulfoxide (dmso) with xo (x = no2, cl, br, i) have been studied at ccsd/6-311g(d,p)//b3lyp/6-311 g(d,p) level. two reaction channels have been considered: (1) the oxygen-atom transfer (oat) from xo (x = no2, cl, br, 1) to dmso and (2) the hydrogen-abstraction by xo (x = no2, cl, br, i). the reaction mechanisms of dmso with no3, clo and bro are similar: the oat channel is the dominant channel and dmso2 is the primary product; the hydrogen-abstraction channel is not likely to be competitive with the oat channel. the dmso + io reaction, because two reaction channels have the overall negative reaction activation energies and gibbs free energies, the reaction could occur on both reaction channels. furthermore, the formation of the stable complex may vary the yield rate of dmso2, (c) 2008 elsevier b.v. all rights reserved. |
| WOS关键词 | GAS-PHASE REACTIONS ; FIELD OBSERVATIONS ; MODEL SIMULATIONS ; DMS OXIDATION ; AB-INITIO ; OH ; DIMETHYLSULFOXIDE ; MECHANISM ; PRODUCTS ; RADICALS |
| WOS研究方向 | Chemistry |
| WOS类目 | Chemistry, Physical |
| 语种 | 英语 |
| WOS记录号 | WOS:000256603900003 |
| 出版者 | ELSEVIER SCIENCE BV |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2389992 |
| 专题 | 中国科学院大学 |
| 通讯作者 | Zheng, Shijun |
| 作者单位 | 1.Hebei Normal Univ, Inst Computat Quantum Chem, Coll Chem, Shijiazhuang 050016, Peoples R China 2.Chinese Acad Sci, Dept Chem, Grad Sch, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Li, Xiaoyan,Zeng, Yanli,Meng, Lingpeng,et al. A systematic computational study on the reactions of dimethyl sulfoxide with xo (x = no2, cl, br and i)[J]. Journal of molecular structure-theochem,2008,858(1-3):18-25. |
| APA | Li, Xiaoyan,Zeng, Yanli,Meng, Lingpeng,&Zheng, Shijun.(2008).A systematic computational study on the reactions of dimethyl sulfoxide with xo (x = no2, cl, br and i).Journal of molecular structure-theochem,858(1-3),18-25. |
| MLA | Li, Xiaoyan,et al."A systematic computational study on the reactions of dimethyl sulfoxide with xo (x = no2, cl, br and i)".Journal of molecular structure-theochem 858.1-3(2008):18-25. |
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来源：中国科学院大学
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