Experimental and Theoretical Study of the Reactivity of Gold Nanoparticles Towards Benzimidazole-2-ylidene Ligands

  1. Rodríguez-Castillo, M. 3
  2. Lugo-Preciado, G. 1
  3. Laurencin, D. 3
  4. Tielens, Frederik. 4
  5. van der Lee, A. 3
  6. Clément, S. 3
  7. Guari, Y. 3
  8. López-de-Luzuriaga, J.M. 2
  9. Monge, M. 2
  10. Remacle, F. 1
  11. Richeter, S. 3
  1. 1 University of Liège
    info

    University of Liège

    Lieja, Bélgica

    ROR https://ror.org/00afp2z80

  2. 2 Universidad de La Rioja
    info

    Universidad de La Rioja

    Logroño, España

    ROR https://ror.org/0553yr311

  3. 3 University of Montpellier
    info

    University of Montpellier

    Montpellier, Francia

    ROR https://ror.org/051escj72

  4. 4 Sorbonne Universités
    info

    Sorbonne Universités

    París, Francia

    ROR https://ror.org/02en5vm52

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Revista:
Chemistry - A European Journal

ISSN: 0947-6539

Año de publicación: 2016

Volumen: 22

Número: 30

Páginas: 10446-10458

Tipo: Artículo

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DOI: 10.1002/CHEM.201601253 SCOPUS: 2-s2.0-84977591197 WoS: WOS:000380273300025 GOOGLE SCHOLAR

Otras publicaciones en: Chemistry - A European Journal

Resumen

The reactivity of benzimidazol-2-ylidenes with respect to gold nanoparticles (AuNPs) has been investigated using a combined experimental and computational approach. First, the grafting of benzimidazol-2-ylidenes bearing benzyl groups on the nitrogen atoms is described, and comparisons are made with structurally similar N-heterocyclic carbenes (NHCs) bearing other N-groups. Similar reactivity was observed for all NHCs, with 1) the erosion of the AuNPs under the effect of the NHC and 2) the formation of bis(NHC) gold complexes. DFT calculations were performed to investigate the modes of grafting of such ligands, to determine adsorption energies, and to rationalize the spectroscopic data. Two types of computational models were developed to describe the grafting onto large or small AuNPs, with either periodic or cluster-type DFT calculations. Calculations of NMR parameters were performed on some of these models, and discussed in light of the experimental data. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim