Boron rings containing planar octa-and enneacoordinate cobalt,iron and nickel metal elements |
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Authors: | Qiong Luo |
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Affiliation: | (1) School of Chemistry and Chemical Engineering, Central South University, Changsha, 410083, China |
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Abstract: | For a series of boron rings with planar hyper-coordinate 8th group transition metal atoms, singlet 1FeB8−2, multiplet k FeB9 n (n = −1, k = 1; n = 0, k = 2), singlet 1CoB8 n (n = −1, +1, +3), multiplet k CoB9 n (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. Supported by the Research Fund for the Doctoral Program of Higher Education (Grant No. 20070533142) and the China Postdoctoral Science Foundation (Grant No. 20070410139) |
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Keywords: | planar hyper-coordinate transition metal DFT |
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