Bonding in clusters. Part 5. The electronic, molecular, and crystal structure of 1,10-B10H8(N2)2: a combined theoretical, photoelectron, and X-ray crystallographic study

Abstract

The structure and bonding of the title compound have been studied using He(I) and He(II) photoelectron spectroscopy, X-ray crystallography, and molecular-orbital calculations. The molecular structure is based on the closo B₁₀- bicapped square antiprism cage. Assignment of the photoelectron spectra is made with the aid of calculations on the title compound and on closo-B₁₀H₁₀^2–. Analysis of the calculations shows that both these closo B₁₀ cages have very similar electronic structures and the BN₂ unit is formally analogous to the BH^– unit.