Abstract
Using the first-principle approaches, we predict a B6(BO)7(-) cluster with a face-capping μ(3)-BO, which is the boron oxide analogue of closo-B6H7(-) with a face-capping μ(3)-H. Detailed topological analysis of electron density clearly reveals the existence of three rhombic 4c-2e bonds around the B/H apex in both C3v B6(BO)7(-) and C3v B6H7(-), which possesses similar electron densities at their bond and ring critical points. The adaptive natural density partitioning (AdNDP) analysis provides a direct and visual picture of the B-B-B-B/H 4c-2e bonds for the first time. Adiabatic and vertical electron detachment energies of the concerned monoanions are calculated to facilitate their future photoelectron spectroscopy measurements and characterizations. The presence of the B6(BO)7(-) and B6H7(-) clusters extends the BO/H isolobal analogy to the whole μ(n)-BO/H series (n = 1, 2, and 3) and enriches the chemistry of boronyl.
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