Delocalization in Substituted Benzene Dications: A Magnetic Point of View
Loading...
Date
2020-06
Authors
Profesor/a GuÃa
Facultad/escuela
Idioma
en
Journal Title
Journal ISSN
Volume Title
Publisher
Wiley-VCH Verlag
Nombre de Curso
item.page.dc.rights
Atribución 4.0 Internacional (CC BY 4.0)
item.page.dc.rights
https://creativecommons.org/licenses/by/4.0/deed.es
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 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.
item.page.dc.description
Indexación: Scopus
Keywords
Aromaticity., Electron delocalization., Hypervalency., Magnetic responses., σ-aromaticity.
Citation
ChemistryOpen Volume 9, Issue 6, Pages 657 - 6611 June 2020
DOI
10.1002/open.202000105