Delocalization in Substituted Benzene Dications: A Magnetic Point of View.
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SUBMITTER: Orozco-Ic M
PROVIDER: S-EPMC7266496 | biostudies-literature | 2020 Jun
REPOSITORIES: biostudies-literature
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Delocalization in Substituted Benzene Dications: A Magnetic Point of View.
Orozco-Ic Mesías M Barroso Jorge J Islas Rafael R Merino Gabriel G
ChemistryOpen 20200602 6
In this work, the induced magnetic field is analyzed for a series of substituted benzenes dications with formula C<sub>6</sub>R<sub>6</sub><sup>2+</sup> (R=I, At, SeH, SeCH<sub>3</sub>, TeH, TeCH<sub>3</sub>), 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 rin ...[more]
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