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Expansion of Magnetic Aromaticity Criteria to Multilayer Structures: Magnetic Response and Spherical Aromaticity of Matryoshka-Like Cluster [Sn@Cu12@Sn20]12−

dc.contributor.authorKulichenko M.
dc.contributor.authorFedik N.
dc.contributor.authorBoldyrev A.
dc.contributor.authorMuñoz-Castro A.
dc.date.accessioned2020-09-02T22:21:09Z
dc.date.available2020-09-02T22:21:09Z
dc.date.issued2020
dc.identifier10.1002/chem.201905088
dc.identifier.citation26, 10, 2263-2268
dc.identifier.issn09476539
dc.identifier.urihttps://hdl.handle.net/20.500.12728/5014
dc.descriptionStructural characterization of the discrete [Sn@Cu12@Sn20]12− cluster exposed a fascinating architecture composed of three concentric structural layers in which an endohedral Sn atom is enclosed in a Cu12 icosahedron, which in turn is embedded in an Sn20 dodecahedron. Herein, the possibility of sustaining aromatic behavior for this prototypical multilayered species was evaluated, in order to extend this concept to more complex clusters on the basis of magnetic response and bonding analysis by the AdNDP approach. This revealed characteristic features of spherical aromatics, given by the ability to sustain the shielding cone property, similar to archetypal aromatics. The favorable bonding pattern in the [Sn@Cu12@Sn20]12− cluster fulfills the 2(N+1)2 Hirsch rule for aromaticity; thus, the cluster could be regarded as a first member of aromatic multilayered structures. The set of four 13c–2e aromatic bonds that was identified in the internal SnCu12 structure results in spherical aromatic character of this multilayered cluster. This insight builds a bridge between the traditional concept of Hückel's aromaticity and the aromaticity of complex and stable 3D systems that may be explored on the basis of magnetic response and bonding analysis. It also may open a way to novel findings in bottled clusters displaying aromatic behavior in multilayer structures, which are of great interest for inorganic nano- and material sciences due to their unprecedented stability. © 2019 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim
dc.language.isoen
dc.publisherWiley-VCH Verlag
dc.subjectaromaticity
dc.subjectcluster compounds
dc.subjectcopper
dc.subjectdensity functional calculations
dc.subjecttin
dc.subjectAromatic compounds
dc.subjectBinary alloys
dc.subjectCluster computing
dc.subjectCopper
dc.subjectCopper alloys
dc.subjectDensity functional theory
dc.subjectIsomers
dc.subjectMagnetism
dc.subjectMultilayers
dc.subjectSpheres
dc.subjectTin
dc.subjectTin alloys
dc.subjectAromatic behavior
dc.subjectAromaticities
dc.subjectCluster compounds
dc.subjectMagnetic aromaticity
dc.subjectMagnetic response
dc.subjectMulti-layered structure
dc.subjectMultilayer structures
dc.subjectStructural characterization
dc.subjectAromatization
dc.titleExpansion of Magnetic Aromaticity Criteria to Multilayer Structures: Magnetic Response and Spherical Aromaticity of Matryoshka-Like Cluster [Sn@Cu12@Sn20]12−
dc.typeArticle


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