New Insights into Re3(μ-Cl)3Cl6 Aromaticity. Evidence of σ- and π-Diatropicity

Alejandro Vásquez-Espinal, Ricardo Pino-Rios, Luis Alvarez-Thon, Walter A. Rabanal-León, Juan J. Torres-Vega, Ramiro Arratia-Perez, William Tiznado

Resultado de la investigación: Article

9 Citas (Scopus)

Resumen

We have theoretically evaluated the behavior of the Re3(μ-Cl)3Cl6 cluster under magnetic perturbation, and it clearly shows that the magnetic response within the Re3(μ-Cl)3 plane is highly diatropic in nature. An analysis of both the magnetically induced current density (MICD) and induced magnetic field (Bind) allows us to classify this cluster as doubly σ- and also π-aromatic on the magnetic criterion. These findings contradict the classical Re-Re double bond representation and favor a chemical bonding pattern that involves delocalized bonds.

Idioma originalEnglish
Páginas (desde-hasta)4326-4330
Número de páginas5
PublicaciónJournal of Physical Chemistry Letters
Volumen6
N.º21
DOI
EstadoPublished - 7 oct 2015

Huella dactilar

Induced currents
Current density
Magnetic fields
current density
perturbation
magnetic fields

ASJC Scopus subject areas

  • Materials Science(all)

Citar esto

Vásquez-Espinal, Alejandro ; Pino-Rios, Ricardo ; Alvarez-Thon, Luis ; Rabanal-León, Walter A. ; Torres-Vega, Juan J. ; Arratia-Perez, Ramiro ; Tiznado, William. / New Insights into Re3(μ-Cl)3Cl6 Aromaticity. Evidence of σ- and π-Diatropicity. En: Journal of Physical Chemistry Letters. 2015 ; Vol. 6, N.º 21. pp. 4326-4330.
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abstract = "We have theoretically evaluated the behavior of the Re3(μ-Cl)3Cl6 cluster under magnetic perturbation, and it clearly shows that the magnetic response within the Re3(μ-Cl)3 plane is highly diatropic in nature. An analysis of both the magnetically induced current density (MICD) and induced magnetic field (Bind) allows us to classify this cluster as doubly σ- and also π-aromatic on the magnetic criterion. These findings contradict the classical Re-Re double bond representation and favor a chemical bonding pattern that involves delocalized bonds.",
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Vásquez-Espinal, A, Pino-Rios, R, Alvarez-Thon, L, Rabanal-León, WA, Torres-Vega, JJ, Arratia-Perez, R & Tiznado, W 2015, 'New Insights into Re3(μ-Cl)3Cl6 Aromaticity. Evidence of σ- and π-Diatropicity', Journal of Physical Chemistry Letters, vol. 6, n.º 21, pp. 4326-4330. https://doi.org/10.1021/acs.jpclett.5b01816

New Insights into Re3(μ-Cl)3Cl6 Aromaticity. Evidence of σ- and π-Diatropicity. / Vásquez-Espinal, Alejandro; Pino-Rios, Ricardo; Alvarez-Thon, Luis; Rabanal-León, Walter A.; Torres-Vega, Juan J.; Arratia-Perez, Ramiro; Tiznado, William.

En: Journal of Physical Chemistry Letters, Vol. 6, N.º 21, 07.10.2015, p. 4326-4330.

Resultado de la investigación: Article

TY - JOUR

T1 - New Insights into Re3(μ-Cl)3Cl6 Aromaticity. Evidence of σ- and π-Diatropicity

AU - Vásquez-Espinal, Alejandro

AU - Pino-Rios, Ricardo

AU - Alvarez-Thon, Luis

AU - Rabanal-León, Walter A.

AU - Torres-Vega, Juan J.

AU - Arratia-Perez, Ramiro

AU - Tiznado, William

PY - 2015/10/7

Y1 - 2015/10/7

N2 - We have theoretically evaluated the behavior of the Re3(μ-Cl)3Cl6 cluster under magnetic perturbation, and it clearly shows that the magnetic response within the Re3(μ-Cl)3 plane is highly diatropic in nature. An analysis of both the magnetically induced current density (MICD) and induced magnetic field (Bind) allows us to classify this cluster as doubly σ- and also π-aromatic on the magnetic criterion. These findings contradict the classical Re-Re double bond representation and favor a chemical bonding pattern that involves delocalized bonds.

AB - We have theoretically evaluated the behavior of the Re3(μ-Cl)3Cl6 cluster under magnetic perturbation, and it clearly shows that the magnetic response within the Re3(μ-Cl)3 plane is highly diatropic in nature. An analysis of both the magnetically induced current density (MICD) and induced magnetic field (Bind) allows us to classify this cluster as doubly σ- and also π-aromatic on the magnetic criterion. These findings contradict the classical Re-Re double bond representation and favor a chemical bonding pattern that involves delocalized bonds.

KW - aromaticity

KW - chemical bonding

KW - current density

KW - magnetic shielding

KW - transition-metal clusters

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Vásquez-Espinal A, Pino-Rios R, Alvarez-Thon L, Rabanal-León WA, Torres-Vega JJ, Arratia-Perez R y otros. New Insights into Re3(μ-Cl)3Cl6 Aromaticity. Evidence of σ- and π-Diatropicity. Journal of Physical Chemistry Letters. 2015 oct 7;6(21):4326-4330. https://doi.org/10.1021/acs.jpclett.5b01816