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: Contribución a una revistaArtículo

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

Áreas temáticas de ASJC Scopus

  • Ciencia de los materiales (todo)

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