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Atomically Precise NHC-Protected Alkylgold Nanoclusters.

Hao Zhang1, Xu-Hang Zhong1, Lin-Mei Zhang1

  • 1State Key Laboratory of Bioactive Molecules and Druggability Assessment, Guangdong Basic Research Center of Excellence for Natural Bioactive Molecules and Discovery of Innovative Drugs, College of Chemistry and Materials Science, and Guangdong Provincial Key Laboratory of Supramolecular Coordination Chemistry, Jinan University, Guangzhou, China.

Angewandte Chemie (International Ed. in English)
|July 11, 2026
PubMed
Summary

Researchers synthesized the first alkyl-ligated gold(0) nanocluster, Au64, using a novel base-mediated alkylation. This breakthrough provides insights into the reactivity of alkyl-gold(0) species and their transformations.

Keywords:
alkyl ligandsalkylgold(0)cluster compoundsnanoclustersstructure elucidation

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Area of Science:

  • Organometallic Chemistry
  • Nanomaterials Science
  • Catalysis

Background:

  • Alkylgold complexes are crucial in organometallic chemistry, particularly for catalysis.
  • Atomically precise alkylgold(0) species have remained largely unexplored.
  • A need exists for understanding the synthesis and reactivity of these elusive species.

Purpose of the Study:

  • To report the first structurally authenticated alkyl-ligated gold(0) nanocluster.
  • To establish an efficient synthetic route for alkyl-functionalized gold nanoclusters (NCs).
  • To investigate the fundamental reactivity and transformations of alkyl-gold(0) species.

Main Methods:

  • Synthesis via a facile base-mediated alkylation strategy using alkylboronic acids.
  • Structural characterization using X-ray crystallography.
  • Computational analysis using Density Functional Theory (DFT) calculations.

Main Results:

  • Successful synthesis and structural authentication of the alkyl-ligated Au(0) nanocluster [Au64(NHC^iPr)14Et10Cl6](BF4)2 (Au64).
  • X-ray crystallography revealed a box-shaped Au16@Au40@Au8 architecture with specific ligand arrangements.
  • DFT calculations elucidated electronic interactions, showing ethyl→Au σ-donation and partial negative charge on alkyl carbons.
  • Experimental observation of β-hydride elimination of ethyl moieties under alkaline conditions at Au(0) centers.

Conclusions:

  • The study establishes an efficient synthetic pathway to alkyl-functionalized gold NCs.
  • Provides the first experimental evidence for β-hydride elimination at Au(0) centers.
  • Offers comprehensive insights into the fundamental reactivity of alkyl-gold(0) species.