Total Structure Determination of Au16(S-Adm)12 and Cd1Au14(StBu)12 and Implications for the Structure of Au15(SR)13,Journal of the American Chemical Society

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Total Structure Determination of Au16(S-Adm)12 and Cd1Au14(StBu)12 and Implications for the Structure of Au15(SR)13
Journal of the American Chemical Society ( IF 14.4 ) Pub Date : 2018-08-09 , DOI: 10.1021/jacs.8b04257
Sha Yang ₁ , Shuang Chen ₁ , Lin Xiong ₂ , Chong Liu ₃ , Haizhu Yu ₁ , Shuxin Wang ₁ , Nathaniel L. Rosi ₃ , Yong Pei ₂ , Manzhou Zhu ₁

Affiliation

Ultrasmall nanoclusters (e.g., Au15(SR)13) are crucial in not only real applications such as bioapplication but also in understanding the structure transition from gold complexes to gold nanoclusters. However, the determination of these transition-sized gold nanoclusters has long been a major challenge. In this work, two new nanoclusters in the transition regime, including the thus far smallest thiolated alloy nanocluster Cd1Au14(S tBu)12 and the homogold nanocluster Au16(S-Adm)12, are obtained and their atomic structures are fully determined by single crystal X-ray diffraction. Moreover, based on the structures of Cd1Au14(SR)12 and Au16(SR)12, we perform DFT calculations to predict the structure of the "transformation" nanocluster, Au15 (Au15(SR)12- and Au15(SR)13). Overall, this work bridges the gaps between gold complexes and nanoclusters.

中文翻译：

Au16(S-Adm)12 和 Cd1Au14(StBu)12 的总结构测定以及对 Au15(SR)13 结构的影响

超小纳米团簇（例如，Au15(SR)13）不仅在生物应用等实际应用中至关重要，而且在理解从金配合物到金纳米团簇的结构转变中也至关重要。然而，确定这些过渡尺寸的金纳米团簇长期以来一直是一个重大挑战。在这项工作中，获得了两个新的过渡态纳米团簇，包括迄今为止最小的硫醇化合金纳米团簇 Cd1Au14(S tBu)12 和同金纳米团簇 Au16(S-Adm)12，它们的原子结构完全由单晶决定X射线衍射。此外，基于 Cd1Au14(SR)12 和 Au16(SR)12 的结构，我们执行 DFT 计算以预测“转变”纳米团簇 Au15（Au15(SR)12- 和 Au15(SR)13）的结构。全面的，

更新日期：2018-08-09

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