Delocalization in Substituted Benzene Dications: A Magnetic Point of View
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Fecha
2020-06
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Profesor/a Guía
Facultad/escuela
Idioma
en
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Wiley-VCH Verlag
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Licencia CC
Atribución 4.0 Internacional (CC BY 4.0)
Licencia CC
https://creativecommons.org/licenses/by/4.0/deed.es
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. © 2020 The Abstract
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. © 2020 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA.
Notas
Indexación: Scopus
Palabras clave
Aromaticity., Electron delocalization., Hypervalency., Magnetic responses., σ-aromaticity.
Citación
ChemistryOpen Volume 9, Issue 6, Pages 657 - 6611 June 2020
DOI
10.1002/open.202000105