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Potential of N-heterocyclic carbene derivatives from Au13(dppe)5Cl2 gold superatoms. Evaluation of electronic, optical and chiroptical properties from relativistic DFT

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Abstract

Atomically precise gold superatoms offer useful templates to evaluate tunable properties via ligand engineering. Herein, the role of different linked N-heterocyclic carbene (NHC) protecting ligands ranging from strong to weak σ-donors was evaluated according to the Tolman electronic parameter (TEP), in species related to the classical [Au13Cl2(dppe)5]3+ nanocluster (1). Our results show a strong dependency on the nature of NHC, providing a useful design principle for the efficient tuning of the structural, optical, chiroptical and emission properties of the Au13Cl2 core. A sizable decrease is observed in the HOMO–LUMO gap for weaker σ-donor ligand cases, with a change in the LUMO nature from core-based orbitals in 1, to a π*-ligand nature. Furthermore, a shorter bridge results in interesting structural changes between the eclipsed ↔ staggered Au13Cl2 core unraveling the potential to convert light energy into mechanical work. Thus, the noticeable modulation of [Au13Cl2(NHC)5]3+ properties by different ligands underlies design rules for tunable clusters towards nanostructured materials, by taking advantage of the recent introduction of NHC-protected gold clusters.

Graphical abstract: Potential of N-heterocyclic carbene derivatives from Au13(dppe)5Cl2 gold superatoms. Evaluation of electronic, optical and chiroptical properties from relativistic DFT

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Publication details

The article was received on 06 May 2019, accepted on 04 Jul 2019 and first published on 08 Jul 2019


Article type: Research Article
DOI: 10.1039/C9QI00513G
Inorg. Chem. Front., 2019, Advance Article

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    Potential of N-heterocyclic carbene derivatives from Au13(dppe)5Cl2 gold superatoms. Evaluation of electronic, optical and chiroptical properties from relativistic DFT

    A. Muñoz-Castro, Inorg. Chem. Front., 2019, Advance Article , DOI: 10.1039/C9QI00513G

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