MB82- (M = Be, Mg, Ca, Sr, and Ba): Planar octacoordinate alkaline earth metal atoms enclosed by boron rings
文献类型：期刊论文
| 作者 | Pu ZhiFeng1,2; Ge MaoFa1,2; Li QianShu3 |
| 刊名 | SCIENCE CHINA-CHEMISTRY
 |
| 出版日期 | 2010-08-01 |
| 卷号 | 53期号:8页码:1737-1745 |
| 关键词 | Density Functional Theory Octacoordinate Alkaline Earth Metal Aromatic Molecular Orbital |
| ISSN号 | 1674-7291 |
| DOI | 10.1007/s11426-010-4037-5 |
| 英文摘要 | Complexes involving planar octacoordinate alkaline earth metal atoms in the centers of eight-membered boron rings have been investigated by two density functional theory (DFT) methods. BeB82- with D-8h symmetry is predicted to be stable, both geometrically and electronically, since a good match is achieved between the size of the central beryllium atom and the eight-membered boron ring. By contrast, the other alkaline earth metal atoms cannot be stabilized in the center of a planar eight-membered boron ring because of their large radii. By following the out-of-plane imaginary vibrational frequency, pyramidal C-8v MgB82-, CaB82-, SrB82-, and BaB82- structures are obtained. The presence of delocalized pi and sigma valence molecular orbitals in D-8h BeB82- gives rise to aromaticity, which is reflected by the value of the nucleus-independent chemical shift. The D-8h BeB82- structure is confirmed to be the global minimum on the potential energy surface. |
| 语种 | 英语 |
| WOS记录号 | WOS:000281403400018 |
| 出版者 | SCIENCE PRESS |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/68789]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Ge MaoFa |
| 作者单位 | 1.Chinese Acad Sci, Inst Chem, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 100190, Peoples R China 2.Chinese Acad Sci, Inst Chem, BNLMS, Beijing 100190, Peoples R China 3.S China Normal Univ, Ctr Computat Quantum Chem, Guangzhou 510631, Guangdong, Peoples R China |
| 推荐引用方式 GB/T 7714 | Pu ZhiFeng,Ge MaoFa,Li QianShu. MB82- (M = Be, Mg, Ca, Sr, and Ba): Planar octacoordinate alkaline earth metal atoms enclosed by boron rings[J]. SCIENCE CHINA-CHEMISTRY,2010,53(8):1737-1745. |
| APA | Pu ZhiFeng,Ge MaoFa,&Li QianShu.(2010).MB82- (M = Be, Mg, Ca, Sr, and Ba): Planar octacoordinate alkaline earth metal atoms enclosed by boron rings.SCIENCE CHINA-CHEMISTRY,53(8),1737-1745. |
| MLA | Pu ZhiFeng,et al."MB82- (M = Be, Mg, Ca, Sr, and Ba): Planar octacoordinate alkaline earth metal atoms enclosed by boron rings".SCIENCE CHINA-CHEMISTRY 53.8(2010):1737-1745. |
入库方式： OAI收割
来源：化学研究所
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