B7Be6B7: A Boron‐Beryllium Sandwich Complex

Abstract

AbstractPlanar boron clusters have often been regarded as “π‐analogous” to aromatic arenes because of their similar delocalized π‐bonding. However, unlike arenes such as C5H5− and C6H6, boron clusters have not previously shown the ability to form sandwich complexes. In this study, we present the first sandwich complex involving beryllium and boron, B7Be6B7. The global minimum of this combination adopts a unique architecture having a D6h geometry, featuring an unprecedented monocyclic Be6 ring sandwiched between two quasi‐planar B7 motifs. The thermochemical and kinetic stability of B7Be6B7 can be attributed to strong electrostatic and covalent interactions between the fragments. Chemical bonding analysis shows that B7Be6B7 can be considered as a [B7]3−[Be6]6+[B7]3− complex. Moreover, there is a significant electron delocalization within this cluster, supported by the local diatropic contributions of the B7 and Be6 fragments.