Modular bonding picture for aromatic borometallic molecular wheels

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Borometallic molecular wheel is a special class of clusters with a planar ring of boron atoms surrounding a transition metal center, and its distinctive geometry and atypical electronic structure make this class of clusters an interesting target for theoretical analysis. Previous adaptive natural density partitioning analyses have provided a bonding picture for them. In this work, we take a slightly different perspective on their bonding, by considering such clusters as coordination complexes. We find that these clusters can be understood through a simple modular bonding picture, which could be applied to a number of related complexes/clusters.

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This work was supported by the Research Grants Council of Hong Kong (HKUST 16305119 and 16304017).

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Correspondence to Fu Kit Sheong or Zhenyang Lin.

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Sheong, F.K., Zhang, J. & Lin, Z. Modular bonding picture for aromatic borometallic molecular wheels. Theor Chem Acc 139, 14 (2020) doi:10.1007/s00214-019-2536-9

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  • Aromaticity
  • Bonding model
  • Borometallic molecular wheels
  • Boron clusters
  • Principal interacting orbital analysis