Topological characterization of hxo2 (x = cl, br, i) isomerization
文献类型：期刊论文
| 作者 | Li, Xiaoyan; Zeng, Yanli; Meng, Lingpeng; Zheng, Shijun |
| 刊名 | Journal of physical chemistry a
 |
| 出版日期 | 2007-03-01 |
| 卷号 | 111期号:8页码:1530-1535 |
| ISSN号 | 1089-5639 |
| DOI | 10.1021/jp067526b |
| 通讯作者 | Zheng, shijun(sjzheng@mail.hebtu.edu.cn) |
| 英文摘要 | The isomerization reactions of hoox -> hoxo -> hxo2 (x = cl, br, i) have been studied by using the density functional theory. the breakage and formation of the chemical bonds of the titled reactions have been discussed by the topological analysis method of electronic density. the calculated results show that there is a transitional structure of a three-membered ring on each of the isomerization reaction paths. the "energy transition state (ets)" and the "structure transition state (sts)" in all of the studied reactions have been found. in all these reactions, the position of the structure transition state and the scope of the structure transition region correlate well with the reaction energy. the sts appears after the ets in the exothermic reaction but it appears before the ets in the endothermic reaction. the less reaction energy there is, the wider scope of the structure transition region. |
| WOS关键词 | MOLECULAR-STRUCTURE ; QUANTUM TOPOLOGY ; OZONE ; RADICALS ; STABILITIES ; ISOMERS ; IODINE ; ATOMS ; HCLO2 ; SE |
| 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:000244348100018 |
| 出版者 | AMER CHEMICAL SOC |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2380219 |
| 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,Zeng, Yanli,Meng, Lingpeng,et al. Topological characterization of hxo2 (x = cl, br, i) isomerization[J]. Journal of physical chemistry a,2007,111(8):1530-1535. |
| APA | Li, Xiaoyan,Zeng, Yanli,Meng, Lingpeng,&Zheng, Shijun.(2007).Topological characterization of hxo2 (x = cl, br, i) isomerization.Journal of physical chemistry a,111(8),1530-1535. |
| MLA | Li, Xiaoyan,et al."Topological characterization of hxo2 (x = cl, br, i) isomerization".Journal of physical chemistry a 111.8(2007):1530-1535. |
入库方式： iSwitch采集
来源：中国科学院大学
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。