Delocalization in Substituted Benzene Dications: A Magnetic Point of View

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dc.contributor.authorOrozco-Ic, M.
dc.contributor.authorBarroso, J.
dc.contributor.authorIslas, R.
dc.contributor.authorMerino, G.
dc.date.accessioned2021-11-22T18:39:01Z
dc.date.available2021-11-22T18:39:01Z
dc.date.issued2020-06
dc.descriptionIndexación: Scopuses
dc.description.abstractIn 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.es
dc.description.urihttps://chemistry-europe-onlinelibrary-wiley-com.recursosbiblioteca.unab.cl/doi/10.1002/open.202000105
dc.identifier.citationChemistryOpen Volume 9, Issue 6, Pages 657 - 6611 June 2020es
dc.identifier.doi10.1002/open.202000105
dc.identifier.issn2191-1363
dc.identifier.urihttp://repositorio.unab.cl/xmlui/handle/ria/21004
dc.language.isoenes
dc.publisherWiley-VCH Verlages
dc.rights.licenseAtribución 4.0 Internacional (CC BY 4.0)
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/deed.es
dc.subjectAromaticity.es
dc.subjectElectron delocalization.es
dc.subjectHypervalency.es
dc.subjectMagnetic responses.es
dc.subjectσ-aromaticity.es
dc.titleDelocalization in Substituted Benzene Dications: A Magnetic Point of Viewes
dc.typeArtículoes
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