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

Alvaro Muñoz-Castro, Ivan A. Popov, Alexander I. Boldyrev

Resultado de la investigación: Article

1 Cita (Scopus)

Resumen

A 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 (Bz ext). In contrast, the conflicting aromatic structure given by the slightly distorted species, exhibits an enhanced deshielding cone under Bz ext, 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.

Idioma originalEnglish
Páginas (desde-hasta)26145-26150
Número de páginas6
PublicaciónPhysical Chemistry Chemical Physics
Volumen19
N.º38
DOI
EstadoPublished - 2017
Publicado de forma externa

Huella dactilar

Boron
Shielding
Cones
boron
shielding
cones
Metals
Nuclear magnetic resonance
Atoms
Experiments
nuclear magnetic resonance
metals
atoms

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Citar esto

Muñoz-Castro, Alvaro ; Popov, Ivan A. ; Boldyrev, Alexander I. / Long-range magnetic response of toroidal boron structures : B16 and [Co@B16]-/3- species. En: Physical Chemistry Chemical Physics. 2017 ; Vol. 19, N.º 38. pp. 26145-26150.
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Long-range magnetic response of toroidal boron structures : B16 and [Co@B16]-/3- species. / Muñoz-Castro, Alvaro; Popov, Ivan A.; Boldyrev, Alexander I.

En: Physical Chemistry Chemical Physics, Vol. 19, N.º 38, 2017, p. 26145-26150.

Resultado de la investigación: Article

TY - JOUR

T1 - Long-range magnetic response of toroidal boron structures

T2 - B16 and [Co@B16]-/3- species

AU - Muñoz-Castro, Alvaro

AU - Popov, Ivan A.

AU - Boldyrev, Alexander I.

PY - 2017

Y1 - 2017

N2 - A 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 (Bz ext). In contrast, the conflicting aromatic structure given by the slightly distorted species, exhibits an enhanced deshielding cone under Bz ext, 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.

AB - A 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 (Bz ext). In contrast, the conflicting aromatic structure given by the slightly distorted species, exhibits an enhanced deshielding cone under Bz ext, 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.

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