Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 15, Issue 45, Pages 19557-19560Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c3cp53837k
Keywords
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Funding
- Welch Foundation [AX-1615]
- NSF [DMR-1103730]
- NSF PREM [DMR 0934218]
- CONACyT-Mexico
- Division Of Materials Research [1103730] Funding Source: National Science Foundation
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The structure of the Au-15-thiolate cluster has been elucidated using a DFT approach, and it is demonstrated to comprise a Au-4-tetrahedron core protected solely by the combination of two concatenated staple motifs. The longer motif efficiently wraps the core, and threads the shorter one. The structural assignment is supported by comparison to the powder X-ray diffraction pattern and, via time dependent-DFT calculations, to the optical and chiroptical (CD) absorption spectra. The calculated CD spectrum features a characteristic strong peak centered at 3.48 eV in accordance with the experimental profile. These results confirm the existence of long Au(I)-thiolate motifs as protecting units of small thiolated gold clusters with a thiolate-to-gold ratio comparable to the Au-15(SR)(13) cluster.
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