Catenane Structures of Homoleptic Thioglycolic Acid-Protected Gold Nanoclusters Evidenced by Ion Mobility-Mass Spectrometry and DFT Calculations

Clothilde Comby-Zerbino (1) , Martina Perić (2) , Franck Bertorelle (1) , Fabien Chirot (3) , Philippe Dugourd (1) , Vlasta Bonačić-Koutecký (2, 4) , Rodolphe Antoine (1)

1 iLM - SPECTROBIO - iLM - Spectrométrie des biomolécules et agrégats
2 ICAST - Interdisciplinary Center for Advanced Sciences and Technology
3 ISA - Institut des Sciences Analytiques
4 HU Berlin - Humboldt-Universität zu Berlin = Humboldt University of Berlin = Université Humboldt de Berlin

Thiolate-protected metal nanoclusters have highly size- and structure-dependent physicochemical properties and are a promising class of nanomaterials. As a consequence, for the rationalization of their synthesis and for the design of new clusters with tailored properties, a precise characterization of their composition and structure at the atomic level is required. We report a combined ion mobility-mass spectrometry approach with density functional theory (DFT) calculations for determination of the structural and optical properties of ultra-small gold nanoclusters protected by thioglycolic acid (TGA) as ligand molecules, Au10(TGA)10. Collision cross-section (CCS) measurements are reported for two charge states. DFT optimized geometrical structures are used to compute CCSs. The comparison of the experimentally- and theoretically-determined CCSs allows concluding that such nanoclusters have catenane structures.

Mots clés: gold nanoclusters; thiolate; catenane; ion mobility; DFT calculations

Domaines: Matériaux; Chimie théorique et/ou physique

Clothilde Comby-Zerbino, Martina Perić, Franck Bertorelle, Fabien Chirot, Philippe Dugourd, et al.. Catenane Structures of Homoleptic Thioglycolic Acid-Protected Gold Nanoclusters Evidenced by Ion Mobility-Mass Spectrometry and DFT Calculations. Nanomaterials, 2019, 9 (3), pp.457. ⟨10.3390/nano9030457⟩. ⟨hal-02108456⟩