Understanding planar ligand-supported MAu5 and MAu6 cores. theoretical survey of [MAu5(Mes)5] and [MAu6(Mes)6] (M = Cu, Ag, Au; Mes = 2,4,6-Me3C6H2) under the planar superatom model

Muñoz-Castro A.; Maturana R.G.

dc.contributor.author	Muñoz-Castro A.
dc.contributor.author	Maturana R.G.
dc.date.accessioned	2020-09-02T22:24:11Z
dc.date.available	2020-09-02T22:24:11Z
dc.date.issued	2014
dc.identifier	10.1021/jp5057557
dc.identifier.citation	118, 36, 21185-21191
dc.identifier.issn	19327447
dc.identifier.uri	https://hdl.handle.net/20.500.12728/5529
dc.description	The planar superatom model has been applied to the case of planar ligand-supported MAu5 and MAu6 cores, where M = Cu(I), Ag(I), and Au(I), in order to increase the understanding of the electronic structure and bonding properties of planar golden clusters. The study of [Au5(Mes)5], [Au6(Mes)6], [MAu5(Mes)5], and [MAu6(Mes)6] has been carried out by using relativistic DFT calculations, which describe the short d10-d10 contacts due to the bonding stabilization within the Aun core in addition to the respective aurophilic phenomena. The results under the planar superatom approach allow us to characterize the electronic structure in all the systems as formally 10 valence electron cores, depicting an overall 1s21px,y41dxy,x2-y24 configuration as a result of the ligand-metal interaction. The inclusion of the respective M(I) closed shell center increases the number of superatomic shells as 1s1p1d → 1s1p1d2s, denoting the interaction between each concentric section. Our results suggest that the MAun cores could be conveniently viewed as the combination of concentric structures denoted by [M@Aun]. In addition, the role of the inclusion of the spin-orbit term into the planar superatom model is discussed. © 2014 American Chemical Society.
dc.language.iso	en
dc.publisher	American Chemical Society
dc.title	Understanding planar ligand-supported MAu5 and MAu6 cores. theoretical survey of [MAu5(Mes)5] and [MAu6(Mes)6] (M = Cu, Ag, Au; Mes = 2,4,6-Me3C6H2) under the planar superatom model
dc.type	Article

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Understanding planar ligand-supported MAu5 and MAu6 cores. theoretical survey of [MAu5(Mes)5] and [MAu6(Mes)6] (M = Cu, Ag, Au; Mes = 2,4,6-Me3C6H2) under the planar superatom model

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