The unique sandwich K6Be2B6H6 cluster with a real borozene B6H6 core

Theoretical evidence is reported for a boron-based K6Be2B6H6 sandwich cluster, showing a perfectly D-6h B6H6 ring, being capped by two tetrahedral K3Be ligands. Due to the comfortable charge transfer, the sandwich is viable in [K3Be](3+)[B6H6](6-)[BeK3](3+) ionic complex in nature. The [B6H6](6-) core with 6 pi aromaticity vividly imitates the benzene (C6H6), occurring as a real borozene. In contrast, the tetrahedral [K3Be](3+) ligand is 2 sigma three-dimensional aromatic, acting as the simple superatom. Thus, this complex possesses a collectively three-fold 2 sigma/6 pi/2 sigma aromaticity. The interlaminar interaction is governed by the robust electrostatic attraction. The unique chemical bonding gives rise to interesting dynamic fluxionality.

Automated summary

Theoretical evidence is reported for a boron-based sandwich cluster, showing a perfectly structured ring and ligands. This complex possesses unique chemical bonding and dynamic fluxionality.