Crystal Structure and Theoretical Analysis of Green Gold Au30(S-tBu)18 Nanomolecules and Their Relation to Au30S(S-tBu)18
Crystal Structure and Theoretical Analysis of Green Gold Au30(S-tBu)18 Nanomolecules and Their Relation to Au30S(S-tBu)18
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DOI：
10.1021/acs.jpcc.6b00062
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发表时间：
2016-03-24
影响因子：
3.7
通讯作者：
Fortunelli, Alessandro
中科院分区：
文献类型：
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作者：
Dass, Amala;Jones, Tanya;Fortunelli, Alessandro
我们报告了通过单晶X射线衍射和对绿色金Au-30（S-tBu）的全面理论分析确定的完整X射线晶体结构（18）。虽然已经报道了具有19个硫原子的Au 30 S（S-tBu）（18）的结构，但是直到现在，没有mu（3）-硫的Au-30（S-tBu）（18）的晶体结构仍然难以捉摸，尽管基质辅助激光解吸电离质谱（MALDI-MS）和电喷雾电离质谱（ESI-MS）数据明确地显示其大量存在。Au-30（S-tBu）（18）纳米分子不仅具有独特的晶体结构，而且具有独特的温度依赖性光学性质。结构测定允许进行严格的比较，并与结构，稳定性和光学响应的理论预测非常一致。
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-30(S-tBu)(18). While the structure of Au30S(S-tBu)(18) with 19 sulfur atoms has been reported, the crystal structure of Au-30(S-tBu)(18) without the mu(3)-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-30(S-tBu)(18) 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.