Ultraviolet photoelectron spectrum and bonding studies on the silatranes: Experimental and theoretical studies
文献类型：期刊论文
| 作者 | Sun, Z; Zheng, SJ; Meng, LP; Wang, DX |
| 刊名 | CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
 |
| 出版日期 | 1999-08-01 |
| 卷号 | 20期号:8页码:1285-1290 |
| 关键词 | Silatranes Ups Ab Initio Chemical Bond Electron Density Topological Analysis |
| ISSN号 | 0251-0790 |
| 英文摘要 | The Ultraviolet Photoelectron Spectra (UPS) of 10 silatranes are recorded in this paper. The configurations of ten molecules are optimized at RHF/3-21G level, The assignment of the UPS bands has also been done with the aid of the bands shape and RHF/6-31G* calculation, The electronic charge density topological analysis of the compounds shows that there is a bond critical point between Si and N of each compound, which suggests the existence of a Si-N bond in these compounds. The sigma(N-->Si) in the silatranes is weaker than sigma(N-->B) in the boratranes, and the bond strength of sigma(N-->Si) is affected with the addition of the substituents at Si atoms. A special substituent effect is also found as the substituents are F, Cl, Br and I. The above substitution effect is confirmed by UPS, SCF MO calculation and electronic charge density topological analysis. |
| 语种 | 英语 |
| WOS记录号 | WOS:000082126800026 |
| 出版者 | HIGHER EDUCATION PRESS |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/74947]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Zheng, SJ |
| 作者单位 | 1.Hebei Teachers Univ, Dept Chem, Shijiazhuang 050091, Peoples R China 2.Chinese Acad Sci, Inst Chem, Beijing 100080, Peoples R China |
| 推荐引用方式 GB/T 7714 | Sun, Z,Zheng, SJ,Meng, LP,et al. Ultraviolet photoelectron spectrum and bonding studies on the silatranes: Experimental and theoretical studies[J]. CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,1999,20(8):1285-1290. |
| APA | Sun, Z,Zheng, SJ,Meng, LP,&Wang, DX.(1999).Ultraviolet photoelectron spectrum and bonding studies on the silatranes: Experimental and theoretical studies.CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,20(8),1285-1290. |
| MLA | Sun, Z,et al."Ultraviolet photoelectron spectrum and bonding studies on the silatranes: Experimental and theoretical studies".CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE 20.8(1999):1285-1290. |
入库方式： OAI收割
来源：化学研究所
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