Boron rings containing planar octa-and enneacoordinate cobalt, iron and nickel metal elements

• 来源期刊: 中国科学B辑（英文版）
• 年，卷（期）: 2008,（7）
• 页码范围: 607-613
• 页数: 7页
• 语种: 英文
• DOI: 10.1007/s11426-008-0073-9

摘要

For a series of boron rings with planar hyper-coordinate 8th group transition metal atoms, singlet 1FEB8-2, muItiplet kFeB9n (n=-1, k= 1; n=0, k=2), singlet 1CoB8n(n=-1,+1,+3), multiplet kCoB9n (n=+1, k=2; n=0, k=1) and singlet 1NiB9+, the geometry structures have been optimized to be local minima on corresponding potential hyper-surfaces. The electron structures are discussed by orbital analysis and the aromaticity is predicted by nucleus-independent chemical shifts calculation at both the B3LYP/6-311+G* and BP86/6-311+G* levels of theory, respectively. The results suggest that all these structures with high symmetry planar geometries are stable and have aromatic properties with six valence electrons.