Chirality Transfer in Gold Nanoclusters: Insights from Chiral Spectroscopy and Theoretical Modeling
Year: 2026
Type: article
Abstract: High Resolution Image Download MS PowerPoint Slide Chirality in atomically precise gold nanoclusters emerges from the interplay among the metal core, the metal–ligand interface, and the ligand shell, yet how these hierarchical elements influence ligand conformation remains unclear. This work investigates chirality transfer from the nanocluster framework to the ligand sphere by using vibrational circular dichroism (VCD) spectroscopy combined with density functional theory and SCC-DFTB calculations. Three enantiopure thiolate-protected gold nanoclusters─Au 25 (2-MeBuS) 18, Au 38 (2-MeBuS) 24, and Au 144 (2-MeBuS) 60 ─were selected as model systems, representing one, two, and three hierarchical levels of chirality, respectively. VCD analysis reveals a progressive restriction and reorganization of the ligand conformations with increasing structural chirality. While the intrinsically achiral Au 25 induces only modest spectral changes, the chiral arrangement of the staple units in the Au 38 induces significant changes in both IR and VCD spectra. In Au 144, the additional chiral gold core leads to a strong amplification of the VCD response. Computational analysis shows that ligand conformations are governed by cluster geometry, with binding favoring the most stable free ligand conformer. These results provide direct insight into chirality transfer mechanisms in gold nanoclusters, leading to a better understanding of the design of chiral nanomaterials.
Source: ACS Physical Chemistry Au
Institutions: TU Wien, University of Trieste, University of Geneva
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $3,500
Awards: G2162647311, G5517489867
OpenAlex ID: W7154155815