Cage-like B-39(+) clusters with the bonding pattern of sigma plus pi double delocalization: new members of the borospherene family
文献类型：期刊论文
| 作者 | Zhao, Xiao-Yun1; Chen, Qiang2; Li, Hai-Ru1; Mu, Yue-Wen1; Lu, Hai-Gang1; Li, Si-Dian1 |
| 刊名 | PHYSICAL CHEMISTRY CHEMICAL PHYSICS
 |
| 出版日期 | 2017-05-14 |
| 卷号 | 19期号:18页码:10998-11003 |
| 英文摘要 | The recently observed cage-like borospherenes D-2d B-40 (-/0) and C-3/C-2 B-39(-) have attracted considerable attention in chemistry and materials science. Based on extensive global minimum searches and first-principles theory calculations, we present herein the possibility of cage-like C-s B-39(+) (1) and Cs B-39(+) (2) which possess five hexagonal and heptagonal faces and one filled hexagon and follow the bonding pattern of sigma + pi double delocalization with 12 delocalized p bonds over a sigma-skeleton, adding two new members to the borospherene family. IR, Raman, and UV-vis spectra of Cs B-39(+) (1) and Cs B-39(+) (2) are computationally simulated to facilitate their experimental characterization. |
| 语种 | 英语 |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/38386]  |
| 专题 | 化学研究所_分子动态与稳态结构实验室 |
| 作者单位 | 1.Shanxi Univ, Inst Mol Sci, Nanocluster Lab, Taiyuan 030006, Peoples R China 2.Chinese Acad Sci, Beijing Natl Lab Mol Sci, State Key Lab Struct Chem Unstable & Stable Speci, Inst Chem, Beijing 100190, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhao, Xiao-Yun,Chen, Qiang,Li, Hai-Ru,et al. Cage-like B-39(+) clusters with the bonding pattern of sigma plus pi double delocalization: new members of the borospherene family[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2017,19(18):10998-11003. |
| APA | Zhao, Xiao-Yun,Chen, Qiang,Li, Hai-Ru,Mu, Yue-Wen,Lu, Hai-Gang,&Li, Si-Dian.(2017).Cage-like B-39(+) clusters with the bonding pattern of sigma plus pi double delocalization: new members of the borospherene family.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,19(18),10998-11003. |
| MLA | Zhao, Xiao-Yun,et al."Cage-like B-39(+) clusters with the bonding pattern of sigma plus pi double delocalization: new members of the borospherene family".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 19.18(2017):10998-11003. |
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来源：化学研究所
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