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MB 2−8 (M = Be, Mg, Ca, Sr, and Ba): Planar octacoordinate alkaline earth metal atoms enclosed by boron rings

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Abstract

Complexes 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. BeB 2−8 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 MgB 2−8 , CaB 2−8 , SrB 2−8 , and BaB 2−8 structures are obtained. The presence of delocalized π and σ valence molecular orbitals in D 8h BeB 2−8 gives rise to aromaticity, which is reflected by the value of the nucleus-independent chemical shift. The D 8h BeB 2−8 structure is confirmed to be the global minimum on the potential energy surface.

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  1. State Key Laboratory for Structural Chemistry of Unstable and Stable Species; Beijing National Laboratory for Molecular Sciences (BNLMS); Institute of Chemistry, Chinese Academy of Sciences, Beijing, 100190, China

    ZhiFeng Pu & MaoFa Ge

  2. Center for Computational Quantum Chemistry, South China Normal University, Guangzhou, 510631, China

    QianShu Li

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Pu, Z., Ge, M. & Li, Q. MB 2−8 (M = Be, Mg, Ca, Sr, and Ba): Planar octacoordinate alkaline earth metal atoms enclosed by boron rings. Sci. China Chem. 53, 1737–1745 (2010). https://doi.org/10.1007/s11426-010-4037-5

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