Delocalization in Substituted Benzene Dications: A Magnetic Point of View

Mesías Orozco-Ic, Jorge Barroso, Rafael Islas, Gabriel Merino

Resultado de la investigación: Contribución a una revistaArtículo

Resumen

In this work, the induced magnetic field is analyzed for a series of substituted benzenes dications with formula C6R62+ (R=I, At, SeH, SeCH3, TeH, TeCH3), presumably exhibiting concentric aromaticity. Previous studies concluded that in the carbon skeleton, just π-electrons are delocalized. However, our results support that both the σ- and π-electrons are delocalized in the carbon skeleton, combined with a σ-delocalization in the external ring. The role of the relativistic effects in these dications is discussed in detail.

Idioma originalInglés
Páginas (desde-hasta)657-661
Número de páginas5
PublicaciónChemistryOpen
Volumen9
N.º6
DOI
EstadoPublicada - 1 jun 2020

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