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Axially Chiral Cage-Like B38+ and B382+: New Aromatic Members of the Borospherene Family

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Abstract

The successive discoveries of the cage-like D2d B40−/0 and C3/C2 B39− mark the onset of borospherene chemistry. Based on extensive global minimum searches and first-principles theory calculations, we predict herein the possible existence of the axially chiral cage-like C2 B38+ (1/1′) and C2 B382+ (3/3′) which are novel aromatic members of the borospherene family featuring a B21 boron triple-chain on the waist and four B6 hexagonal holes on the cage surface. Detailed bonding analyses show that the B38+ (1) and B382+ (3) possess 12 and 11 delocalized π bonds over a σ-skeleton, respectively, following the universal bonding pattern of σ + π double delocalization of the borospherene family. Extensive molecular dynamics simulations indicate that both B38+ (1) and B382+ (3) are dynamically stable at 700 K. The IR, Raman, and UV–vis spectra of these cluster cations are computationally simulated to facilitate their future spectral characterizations.

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Acknowledgements

The project was financially supported by the National Natural Science Foundation of China (21720102006 and 21973057 to S.-D. Li).

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  1. Nanocluster Laboratory, Institute of Molecular Science, Shanxi University, Taiyuan, 030006, Shanxi, People’s Republic of China

    Hui Liu, Yue-Wen Mu & Si-Dian Li

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  1. Hui Liu
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Liu, H., Mu, YW. & Li, SD. Axially Chiral Cage-Like B38+ and B382+: New Aromatic Members of the Borospherene Family. J Clust Sci 33, 81–87 (2022). https://doi.org/10.1007/s10876-020-01943-z

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