Aim studies on sshx -> hssx (x = f, cl, br, i) reaction
文献类型：期刊论文
| 作者 | Zeng, Yanli1; Li, Xiaoyan1,2; Zhang, Xueying1; Zheng, Shijun1; Meng, Lingpeng1 |
| 刊名 | Journal of molecular structure-theochem
 |
| 出版日期 | 2008-02-28 |
| 卷号 | 851期号:1-3页码:115-120 |
| 关键词 | Topological analysis of electron density Reaction pathway Structure transition region (str) Structure transition state (sts) |
| ISSN号 | 0166-1280 |
| DOI | 10.1016/j.theochem.2007.11.011 |
| 通讯作者 | Meng, lingpeng(menglp@mail.hebtu.edu.cn) |
| 英文摘要 | The reactions of sshx to hssx (x = f, cl, br and i) have been studied at the mp2/6-311++g(2df,pd)//b3lyp/6-311++g(2df,pd) level. the s-s-h and s-s-x ring structure transition region (str) and respective structure transition state (sts) have been studied in the framework of the "atoms in molecules" theory. the following conclusions are drawn: (a) for the s-s-h and s-s-x ring structures, according to the sequence of x = f, cl, br and i, the str becomes broader and the sts appears later. (b) for the h atom transfer pathway and x atom transfer pathway, the lower the energy barrier is, the broader the ring str (s-s-h ring str or s-s-x ring str) is and the later the sts appears. (c) 2007 elsevier b.v. all rights reserved. |
| WOS关键词 | AB-INITIO ; QUANTUM TOPOLOGY ; ISOMERS ; MOLECULES ; DENSITY ; STABILITIES ; EXCHANGE ; ATOMS ; SSF2 ; GAS |
| WOS研究方向 | Chemistry |
| WOS类目 | Chemistry, Physical |
| 语种 | 英语 |
| WOS记录号 | WOS:000253785000015 |
| 出版者 | ELSEVIER SCIENCE BV |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2388731 |
| 专题 | 中国科学院大学 |
| 通讯作者 | Meng, Lingpeng |
| 作者单位 | 1.Hebei Normal Univ, Coll Chem & Mat Sci, 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 | Zeng, Yanli,Li, Xiaoyan,Zhang, Xueying,et al. Aim studies on sshx -> hssx (x = f, cl, br, i) reaction[J]. Journal of molecular structure-theochem,2008,851(1-3):115-120. |
| APA | Zeng, Yanli,Li, Xiaoyan,Zhang, Xueying,Zheng, Shijun,&Meng, Lingpeng.(2008).Aim studies on sshx -> hssx (x = f, cl, br, i) reaction.Journal of molecular structure-theochem,851(1-3),115-120. |
| MLA | Zeng, Yanli,et al."Aim studies on sshx -> hssx (x = f, cl, br, i) reaction".Journal of molecular structure-theochem 851.1-3(2008):115-120. |
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来源：中国科学院大学
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