A1 Journal article (refereed)
Chiral footprint of the ligand layer in the all-alkynyl-protected gold nanocluster Au144(CCPhF)60 (2019)

Malola, Sami; Häkkinen, Hannu (2019). Chiral footprint of the ligand layer in the all-alkynyl-protected gold nanocluster Au144(CCPhF)60. Chemical Communications, 55 (64), 9460-9462. DOI: 10.1039/C9CC04914B

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Publication details

All authors or editors: Malola, Sami; Häkkinen, Hannu

Journal or series: Chemical Communications

ISSN: 1359-7345

eISSN: 1364-548X

Publication year: 2019

Volume: 55

Issue number: 64

Pages range: 9460-9462

Publisher: Royal Society of Chemistry

Publication country: United Kingdom

Publication language: English

DOI: https://doi.org/10.1039/C9CC04914B

Open Access: Publication channel is not openly available


The electronic structure and chiroptical properties of the recently isolated and structurally characterized all-alkynyl-protected gold nanocluster Au144(CCPhF)60 were analyzed via density functional theory (DFT) computations and compared to those of the structurally similar all-thiolate-protected Au144(SCH2Ph)60. While DFT predicts very strong CD signals of similar strength for both clusters, the origins of chiroptical activity are markedly different. The chiral response of Au144(CCPhF)60 originates only from the footprint of the outermost gold-ligand layer of 30 FPhCC-Au-CCPhF units covering an achiral Ih-symmetric Au114 core whereas the Au114 core of the Au144(SCH2Ph)60 cluster has a chiral I symmetry and it alone produces CD signals that are comparable to those of the well-studied chiral Au38(SR)24. These signals are then amplified by a chiral arrangement of the protecting 30 PhH2CS-Au-SCH2Ph units. These results shed light on the origins of chiroptical activity of ligand-protected gold clusters that form an important class of atom-precise nanomaterials with potential applications in chiral sensing and enantioselective catalysis.

Keywords: nanoparticles; ligands; density functional theory

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Reporting Year: 2019

JUFO rating: 2

Last updated on 2020-09-07 at 11:52