Skip to Main content Skip to Navigation
Journal articles

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

Abstract : The purpose of this work is to shed light on the reactivity of benzimidazol-2-ylidenes with respect to gold nanoparticles (AuNPs), using a combined experimental/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 (i) the erosion of the AuNPs under the effect of the NHC and (ii) the formation of bis(NHC) gold complexes. Density Functional Theory (DFT) calculations were performed to investigate the modes of grafting of such ligands, and to determine adsorption energies. Two types of computational models were developed, in order to describe the grafting onto large or small AuNPs, using either periodic or cluster-type DFT calculations. Calculations of NMR parameters were also performed on some these models, and discussed in light of the experimental data.
Complete list of metadatas

Cited literature [1 references]  Display  Hide  Download

https://hal.sorbonne-universite.fr/hal-01333959
Contributor : Gestionnaire Hal-Upmc <>
Submitted on : Monday, June 20, 2016 - 11:32:56 AM
Last modification on : Wednesday, October 14, 2020 - 3:45:53 AM

Identifiers

Citation

María Rodríguez-Castillo, Gustavo Lugo-Preciado, Danielle Laurencin, Frederik Tielens, Arie Van der lee, et al.. Experimental and Theoretical Study of the Reactivity of Gold Nanoparticles towards Benzimidazole-2-ylidene Ligands. Chemistry - A European Journal, Wiley-VCH Verlag, 2016, 22 (30), pp.10680 ⟨10.1002/chem.201602146⟩. ⟨hal-01333959⟩

Share

Metrics

Record views

578

Files downloads

387