Delocalization in Substituted Benzene Dications: A Magnetic Point of View

In this work, the induced magnetic field is analyzed for a series of substituted benzenes dications with formula C(6)R(6) (2+) (R=I, At, SeH, SeCH(3), TeH, TeCH(3)), presumably exhibiting concentric aromaticity. Previous studies concluded that in the carbon skeleton, just π‐electrons are delocalized...

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Detalles Bibliográficos
Autores principales: Orozco‐Ic, Mesías, Barroso, Jorge, Islas, Rafael, Merino, Gabriel
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley and Sons Inc. 2020
Materias:
Full Papers
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7266496/
https://www.ncbi.nlm.nih.gov/pubmed/32499992
http://dx.doi.org/10.1002/open.202000105
Descripción
Sumario:In this work, the induced magnetic field is analyzed for a series of substituted benzenes dications with formula C(6)R(6) (2+) (R=I, At, SeH, SeCH(3), TeH, TeCH(3)), 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.

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