From a Möbius-aromatic interlocked MnBH wheel to the metal-doped boranaphthalenes M@BH and MB 2D-sheets (M = Mn and Fe): a molecules to materials continuum using DFT studies.

The inherent tendency of BR fragments to undergo coupling is utilized to predict MBH and M@BH complexes (where M = Mn and Fe). Electronic structure analysis of MnBH (7) shows that the metal d-orbitals stabilize the interlocked boron wheel structure, forming an unprecedented geometrical pattern with Möbius aromaticity. The two additional electrons in Fe@BH (8) stabilize a twisted [10]boraannulene structure.