Synthesis and Characterization of Enantiopure Chiral Bis NHC-Stabilized Edge-Shared Au10 Nanocluster with Unique Prolate Shape

Herein we report the first chiral Au-10 nanoclusters stabilized by chiral bis N-heterocyclic carbene (bisNHC) ligands. ESI-MS and single-crystal X-ray crystallography confirmed the molecular formula to be [Au-10(bisNHC)(4)Br-2](O2CCF3)(2). The chiral Au-10 nanocluster adopts a linear edge-shared tetrahedral geometry with a prolate shape. DFT calculations provide insight into the electronic structure, optical absorption, and circular dichroism (CD) characteristics of this unique Au-10 nanocluster. CD spectra demonstrate chirality transfer from the chiral bisNHC ligand to the inner Au-10 nanocluster core. Examination of ESI-MS and UV-vis spectra show that cluster [Au-9(bisNHC)(4)Br]Br-2 is formed initially and then transformed into the Au-10 nanocluster in solution.

Automated summary

This study reports the first chiral Au-10 nanoclusters stabilized by chiral bis N-heterocyclic carbene (bisNHC) ligands and confirms their structure and properties. DFT calculations further reveal the electronic structure and optical characteristics, as well as chirality transfer, of this nanocluster.