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MB82- (M = Be, Mg, Ca, Sr, and Ba): Planar octacoordinate alkaline earth metal atoms enclosed by boron rings
Pu ZhiFeng1,2; Ge MaoFa1,2; Li QianShu3
2010-08-01
Source PublicationSCIENCE CHINA-CHEMISTRY
ISSN1674-7291
Volume53Issue:8Pages:1737-1745
AbstractComplexes 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.
KeywordDensity Functional Theory Octacoordinate Alkaline Earth Metal Aromatic Molecular Orbital
DOI10.1007/s11426-010-4037-5
Indexed BySCI
Language英语
WOS IDWOS:000281403400018
PublisherSCIENCE PRESS
Citation statistics
Cited Times:6[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/68790
Collection中国科学院化学研究所
Corresponding AuthorGe MaoFa
Affiliation1.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
Recommended Citation
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.
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