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Long-range magnetic response of toroidal boron structures: B16 and [Co@B16]-/3- species

dc.contributor.authorMuñoz-Castro A.
dc.contributor.authorPopov I.A.
dc.contributor.authorBoldyrev A.I.
dc.date.accessioned2020-09-02T22:24:11Z
dc.date.available2020-09-02T22:24:11Z
dc.date.issued2017
dc.identifier10.1039/c7cp04158f
dc.identifier.citation19, 38, 26145-26150
dc.identifier.issn14639076
dc.identifier.urihttps://hdl.handle.net/20.500.12728/5531
dc.descriptionA correlation between the long-range characteristics of the magnetic response of toroidal boron-based structures is given, involving the uncoordinated B16 cluster and the hypercoordinated [Co@B16]-/3- counterparts. It is found that the perfectly symmetrical doubly aromatic systems share common features, involving a continuous shielding region for the orientation-averaged response (isotropic), and a long-ranged shielding cone under a perpendicularly oriented applied field (Bzext). In contrast, the conflicting aromatic structure given by the slightly distorted species, exhibits an enhanced deshielding cone under Bzext, which dominates the isotropic character of the response. In addition, [Mn@B16]- and [Cu@B16]- clusters were evaluated, denoting the role of the coordinated metal atom in such property. This information is valuable to account for a global magnetic response driven by the bonding pattern acting in each respective compound, and for the possible characterization of intermolecular aggregates or extended structures via NMR experiments. © the Owner Societies 2017.
dc.language.isoen
dc.publisherRoyal Society of Chemistry
dc.titleLong-range magnetic response of toroidal boron structures: B16 and [Co@B16]-/3- species
dc.typeArticle


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