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Fluxional Bonds in Tubular Molecular Rotors B3-[Ta@B18] and B4-[Ta@B18]+ in 18-Electron Configurations

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Abstract

Boron and metal-doped boron nanoclusters possess unique fluxional behaviors in dynamics. Detailed bonding analyses performed in this work indicate that, similar to the experimentally observed B2-[Ta@B18]− (1), the theoretically predicted tubular molecular rotors B3-[Ta@B18] (2) and B4-[Ta@B18]+ (3) possess typical fluxional 4c–2e and 3c–2e σ-bonds atop the Ta-centered [Ta@B18] double-ring tube between the Bn unit (n = 3, 4) and upper B9 ring, unveiling the fluxional bonding nature of the Bn-[Ta@B18]q complex series (n = 2–4, q = n − 3) which follow the 18-electron rule in different charge states. Chiral conversions via pseudo-rotations are observed in the fluxional processes between the Bn unit (n = 3, 4) and Ta-centered [Ta@B18] double-ring tube.

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Acknowledgements

The work was supported by the National Natural Science Foundation of China (21720102006 to S.-D. Li).

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Authors and Affiliations

  1. Institute of Molecular Science, Shanxi University, Taiyuan, 030006, China

    Hai-Ru Li, Min Zhang, Miao Yan, Wen-Yan Zan, Xin-Xin Tian, Yue-Wen Mu & Si-Dian Li

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  1. Hai-Ru Li
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  2. Min Zhang
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  3. Miao Yan
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  4. Wen-Yan Zan
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Correspondence to Si-Dian Li.

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Li, HR., Zhang, M., Yan, M. et al. Fluxional Bonds in Tubular Molecular Rotors B3-[Ta@B18] and B4-[Ta@B18]+ in 18-Electron Configurations. J Clust Sci 31, 331–336 (2020). https://doi.org/10.1007/s10876-019-01646-0

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