Experimental and quantum chemical study on XNCS to XSCN (X = Cl, Br) isomerization reactions
文献类型：期刊论文
| 作者 | Zeng, YL; Zheng, SJ; Meng, LP; Wang, DX |
| 刊名 | ACTA CHIMICA SINICA
 |
| 出版日期 | 2004-06-28 |
| 卷号 | 62期号:12页码:1101-1109 |
| 关键词 | Halogen Thiocyante Photoelectron Spectroscopy (Pes) Topological Analysis Of Electronic Density Structure Transition State |
| ISSN号 | 0567-7351 |
| 英文摘要 | The photoelectron spectra (PES) of ClSCN and BrSCN have been recorded and Outer Valence Green's Function (OVGF) calculations give quite good results in ionization potential energies. The ionization potential energies of ClNCS and BrNCS have been predicted by OVGF calculations. The isomerization reactions XNCS-->XSCN (X = cl, Br) have been computed by B3LYP/6-311 + + G(2df) and the four-membered ring transition states are optimized. The breakage and formation of the chemical bonds in the reactions have been discussed by the topological analysis method of electronic density, and the calculated results show that there is a transitional structure of three-membered ring on both of the isomerization reaction paths. The "energy transition state" and the "structure transition state" in both of the studied reactions have been found. |
| 语种 | 英语 |
| WOS记录号 | WOS:000222218900003 |
| 出版者 | SCIENCE CHINA PRESS |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/82315]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Zeng, YL |
| 作者单位 | 1.Chinese Acad Sci, Grad Sch, Dept Chem, Beijing 100039, Peoples R China 2.Hebei Normal Univ, Inst Computat Quantum Chem, Shijiazhuang 050091, Peoples R China 3.Chinese Acad Sci, Inst Chem, Beijing 100080, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zeng, YL,Zheng, SJ,Meng, LP,et al. Experimental and quantum chemical study on XNCS to XSCN (X = Cl, Br) isomerization reactions[J]. ACTA CHIMICA SINICA,2004,62(12):1101-1109. |
| APA | Zeng, YL,Zheng, SJ,Meng, LP,&Wang, DX.(2004).Experimental and quantum chemical study on XNCS to XSCN (X = Cl, Br) isomerization reactions.ACTA CHIMICA SINICA,62(12),1101-1109. |
| MLA | Zeng, YL,et al."Experimental and quantum chemical study on XNCS to XSCN (X = Cl, Br) isomerization reactions".ACTA CHIMICA SINICA 62.12(2004):1101-1109. |
入库方式： OAI收割
来源：化学研究所
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