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Boron rings containing planar octacoordinate iron and cobalt

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Abstract

The boron rings containing planar octacoordinate transition metals, D 8h FeB8 2−, CoB8 − and CoB8 3+, C 2v FeB8, D 2h CoB8 + and CoB8, are optimized with all real vibrational frequencies at the B3LYP/6–311+G* level of the theory. The D 8h FeB8 2− and CoB8 − isomers are global minima, while D 8h CoB8 3+ is only local minimum. The electronic structure character of these systems is revealed by natural bond orbital (NBO) analysis, showing that the boron rings containing planar octacoordinate transition metals have stability and aromaticity with six π electrons. The aromaticity is confirmed by nucleus independent chemical shifts (NICS) calculations.

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  1. State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing, 100081, China

    QunYan Wu, YuPeng Tang & XiuHui Zhang

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  1. QunYan Wu
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Correspondence to XiuHui Zhang.

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Supported by the specialized research fund for the doctoral program of higher education (20060007030)

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Wu, Q., Tang, Y. & Zhang, X. Boron rings containing planar octacoordinate iron and cobalt. Sci. China Ser. B-Chem. 52, 288–294 (2009). https://doi.org/10.1007/s11426-009-0049-4

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