The Quest for Stable Borozene Core in Main‐Group Capped Inverse Sandwich Complexes, [(HE)2B6H6]2− (E=B, Al, Ga, In, and Tl)

Abstract

AbstractThe ubiquitous chemistry of benzene led us to explore ways to stabilise analogous borozene, by capping them with appropriate groups. The mismatch in overlap of ring‐cap fragment molecular orbitals in [(HB)2B6H6]2− is overcome by replacing the two BH caps with higher congeners of boron. We calculated the relative energies of all the polyhedral structural candidates for [(HE)2B6H6]2− (E=Al−Tl) and found hexagonal bipyramid (HBP) to be more stable with Al−H caps. A global minimum search also gives HBP as the most stable structure for [Al2B6H8]2−. The capped B6H6 ring in [(HAl)2B6H6]2− has aromaticity comparable to that of benzene.