Theoretical probing of deltahedral closo-auroboranes B(x)Au(x)2- (x = 5-12).
Using density functional theory calculations, here we show that a series of B(x)Au(x)2- (x = 5-12) dianions possesses structure and bonding similar to the famous deltahedral closo-borane cages, B(x)H(x)2-. Effective atomic charges on Au in B(x)Au(x)2- are very similar to those on H in B(x)H(x)2-, indicating that Au in the closo-auroboranes is indeed analogous to H in the closo-boranes. The present theoretical predictions of B(x)Au(x)2- 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.
Zubarev
Dmitry Yu
DY
Department of Chemistry and Biochemistry, Utah State University, Logan, Utah 84322, USA.
Li
Jun
J
Wang
Lai-Sheng
LS
Boldyrev
Alexander I
AI