10.1021/acs.jpcc.6b00062.s002

Crystal Structure and Theoretical Analysis of Green Gold Au<sub>30</sub>(S‑<i>t</i>Bu)<sub>18</sub> Nanomolecules and Their Relation to Au<sub>30</sub>S(S‑<i>t</i>Bu)<sub>18</sub>

Abstract

We report the complete X-ray crystallographic structure as determined through single-crystal X-ray diffraction and a thorough theoretical analysis of the green gold Au<sub>30</sub>(S-<i>t</i>Bu)<sub>18</sub>. While the structure of Au<sub>30</sub>S­(S-<i>t</i>Bu)<sub>18</sub> with 19 sulfur atoms has been reported, the crystal structure of Au<sub>30</sub>(S-<i>t</i>Bu)<sub>18</sub> without the μ<sub>3</sub>-sulfur has remained elusive until now, though matrix-assisted laser desorption ionization mass spectrometry (MALDI-MS) and electrospray ionization mass spectrometry (ESI-MS) data unequivocally show its presence in abundance. The Au<sub>30</sub>(S-<i>t</i>Bu)<sub>18</sub> nanomolecule not only is distinct in its crystal structure but also has unique temperature-dependent optical properties. Structure determination allows a rigorous comparison and an excellent agreement with theoretical predictions of structure, stability, and optical response

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oai:figshare.com:article/3101743Last time updated on 2/12/2018

This paper was published in FigShare.

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