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For a series of boron rings with planar hyper-coordinate 8th group transition metal atoms, singlet 1FeB8-2, multiplet 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 π valence electrons.
For a series of boron rings with planar hyper-coordinate 8th group transition metal atoms, singlet 1FeB8-2, multiplet kFeB9n (n = -1, k = 1; n = 0, k = 2), singlet 1CoB8n , +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. electron structures are discussed by orbital analysis and the around 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 π valence electrons.