HeI photoelectron spectroscopy and bonding studies on the boratranes - Experimental and theoretical studies
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 | 1999 |
| 卷号 | 57期号:8页码:839-845 |
| 关键词 | Boratranes Ultraviolet Photoelectron Spectroscopy (Ups) Chemical Bond Electron Density Topological Analysis |
| ISSN号 | 0567-7351 |
| 英文摘要 | The ultraviolet photoelectron spectroscopy (UPS) of 6 boratranes are recorded. The configurations of the molecules are optimized at RHF/3 - 21G level. The assignment of the UPS bands has also been done with the aid of the band shape and RHF/6 - 31GA* calculation, the bands of sigma(N-->B) electrons of the compounds are located accurately. The topological analysis of the electronic charge density of the compounds shows that the boron atoms are with relatively positive ion characters, and there exists a bond critical point between N and B, which suggests the existence of a B-N bond in these compounds. The bond of N-B is weakened by the addition of the CH3 and CH2, and is strengthened by of the addition of C = O. The above substitution effect is confirmed by UPS, SCF MO calculations and electron charge density topological analysis. |
| 语种 | 英语 |
| WOS记录号 | WOS:000082315100001 |
| 出版者 | ACTA CHIMICA SINICA |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/74805]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Sun, Z |
| 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. HeI photoelectron spectroscopy and bonding studies on the boratranes - Experimental and theoretical studies[J]. ACTA CHIMICA SINICA,1999,57(8):839-845. |
| APA | Sun, Z,Zheng, SJ,Meng, LP,&Wang, DX.(1999).HeI photoelectron spectroscopy and bonding studies on the boratranes - Experimental and theoretical studies.ACTA CHIMICA SINICA,57(8),839-845. |
| MLA | Sun, Z,et al."HeI photoelectron spectroscopy and bonding studies on the boratranes - Experimental and theoretical studies".ACTA CHIMICA SINICA 57.8(1999):839-845. |
入库方式： OAI收割
来源：化学研究所
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