Delocalization in Substituted Benzene Dications: A Magnetic Point of View

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

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)

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.

Original languageEnglish
Pages (from-to)657-661
Number of pages5
JournalChemistryOpen
Volume9
Issue number6
DOIs
Publication statusPublished - 1 Jun 2020

Keywords

  • aromaticity
  • electron delocalization
  • hypervalency
  • magnetic responses
  • σ-aromaticity

ASJC Scopus subject areas

  • Chemistry(all)

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