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Theoretical probing of deltahedral closo-auroboranes B(x)Au(x)2- (x = 5-12). | LitMetric

Theoretical probing of deltahedral closo-auroboranes B(x)Au(x)2- (x = 5-12).

Inorg Chem

Department of Chemistry and Biochemistry, Utah State University, Logan, Utah 84322, USA.

Published: July 2006

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.

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Source
http://dx.doi.org/10.1021/ic060615iDOI Listing

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