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dc.contributor.authorWei, Jianyu
dc.contributor.authorHalet, Jean François
dc.contributor.authorKahlal, Samia
dc.contributor.authorSaillard, Jean Yves
dc.contributor.authorMuñoz-Castro, Alvaro
dc.date.accessioned2020-11-02T19:50:35Z
dc.date.available2020-11-02T19:50:35Z
dc.date.issued2020-10-19
dc.identifier10.1021/acs.inorgchem.0c02219
dc.identifier.issn1520510X
dc.identifier.urihttps://hdl.handle.net/20.500.12728/7101
dc.description.abstractThe structure and bonding of a series of selected phosphine-protected gold clusters (Aun-P) of nuclearity varying from n = 6 to 13 were investigated by density functional theory (DFT) calculations and compared to those of the hypothetical homologues in which phosphines were replaced by N-heterocyclic carbene (NHC) analogues (Aun-C). Both the Aun-P and Aun-C series exhibit similar stabilities and structural features, except for n = 6, where some differences are noted. The NHC ligands are found to be even slightly more strongly bonded to the gold core (by a few kilocalories per mole per ligand) than phosphines. Investigation of the optical properties of both series using time-dependent DFT calculations indicates similarities in the nature and energies of the UV-vis optical transitions and, consequently, relatively similar shapes of the simulated spectra, with a general blue-shift tendency when going from Aun-P to Aun-C. The fluorescence behavior observed experimentally for some of the Aun-P species is expected to occur also for their Aun-C analogues, which can be extended to other carbene-ligand-protected nanoclusters. Our results show that it should be possible to stabilize gold clusters with NHC ligands, in relation to the seminal Au13-ligand-protected core, offering novel building blocks for the design of nanostructured materials with various properties.es_ES
dc.language.isoenes_ES
dc.publisherNLM (Medline)es_ES
dc.titleToward the Formation of N-Heterocyclic-Carbene-Protected Gold Clusters of Various Nuclearities. A Comparison with Their Phosphine-Protected Analogues from Density Functional Theory Calculationses_ES
dc.typeArticlees_ES


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