PES and theoretical studies on electronic structure and intramolecular interaction of some titanatranes
文献类型：期刊论文
| 作者 | Sun, Z; Zheng, SJ; Meng, LP; Wang, DX |
| 刊名 | ACTA CHIMICA SINICA
 |
| 出版日期 | 2001 |
| 卷号 | 59期号:12页码:2080-2083 |
| 关键词 | Titanatranes Photoelectron Spectroscopy Intramolecular Weak Interaction Ab Initio Electron Density Topological Analysis |
| ISSN号 | 0567-7351 |
| 英文摘要 | In this study, photoelectron spectra(PES) of four titanatranes are recorded for the first time. The molecular geometries of the compounds have been optimized at RHF/3 - 21G, and the results show that all the compounds have C-s symmetry. To assign the PES of the compounds, the ab initio calculation at RHF with modified STO - 6G(d) basis sets has also been performed. The assignment of the PES shows that the PES band of dominant sigma (N --> Ti) bond character in these compounds is above 9.1 eV. The electron density topological analysis of the compounds shows that there is a bond critical point between Ti and N of each compound, which suggests the existence of a Ti-N bond in these compounds. Both PES and theoretical studies show that the intramolecular interaction of N and Ti in the titanatranes is a kind of weak bonding interaction. |
| 语种 | 英语 |
| WOS记录号 | WOS:000172867700008 |
| 出版者 | SCIENCE CHINA PRESS |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/77025]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Wang, DX |
| 作者单位 | 1.Chinese Acad Sci, Inst Chem, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 100080, Peoples R China 2.Hebei Teachers Univ, Dept Chem, Shijiazhuang 050091, Peoples R China |
| 推荐引用方式 GB/T 7714 | Sun, Z,Zheng, SJ,Meng, LP,et al. PES and theoretical studies on electronic structure and intramolecular interaction of some titanatranes[J]. ACTA CHIMICA SINICA,2001,59(12):2080-2083. |
| APA | Sun, Z,Zheng, SJ,Meng, LP,&Wang, DX.(2001).PES and theoretical studies on electronic structure and intramolecular interaction of some titanatranes.ACTA CHIMICA SINICA,59(12),2080-2083. |
| MLA | Sun, Z,et al."PES and theoretical studies on electronic structure and intramolecular interaction of some titanatranes".ACTA CHIMICA SINICA 59.12(2001):2080-2083. |
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来源：化学研究所
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