Inorganic Chemistry, Vol.45, No.14, 5269-5271, 2006
Theoretical probing of deltahedral closo-AuroBoranes BxAux2-(x=5-12)
Using density functional theory calculations, here we show that a series of BxAux2- (x = 5-12) dianions possesses structure and bonding similar to the famous deltahedral closo-borane cages, BxHx2-. Effective atomic charges on Au in BxAux2- are very similar to those on H in BxHx2-, indicating that Au in the closo-auroboranes is indeed analogous to H in the closo-boranes. The present theoretical predictions of BxAux2- suggest that the closo-auroborane species are viable new chemical building blocks that may be synthesized in bulk. The Au atoms in the closo-auroboranes represent highly atomically dispersed Au and may potentially exhibit novel catalytic and chemical properties.