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J Am Chem Soc. 2014 Apr 2;136(13):5000-5. doi: 10.1021/ja412141j. Epub 2014 Mar 24.

Single crystal XRD structure and theoretical analysis of the chiral Au30S(S-t-Bu)18 cluster.

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1
Department of Chemistry and Biochemistry, University of Mississippi , University, Mississippi 38677, United States.

Abstract

Au30S(S-t-Bu)18 cluster, related closely to the recently isolated "green gold" compound Au30(S-t-Bu)18, has been structurally solved via single-crystal XRD and analyzed by density functional theory calculations. The molecular protecting layer shows a combination of monomeric (RS-Au-SR) and trimeric (RS-Au-SR-Au-SR-Au-SR) gold-thiolate units, bridging thiolates, and a single sulfur (sulfide) in a novel μ3-coordinating position. The chiral gold core has a geometrical component that is identical to the core of the recently reported Au28(SPh-t-Bu)20. Both enantiomers of Au30S(S-t-Bu)18 are found in the crystal unit cell. The calculated CD spectrum bears a close resemblance to that of Au28(SPh-t-Bu)20. This is the first time when two structurally characterized thiol-stabilized gold clusters are found to have such closely related metal core structures and the results may increase understanding of the formation of gold clusters when stabilized by bulky thiolates.

PMID:
24605935
DOI:
10.1021/ja412141j

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