Delocalization in Substituted Benzene Dications: A Magnetic Point of View

取代苯二阳离子中的离域作用:磁性视角

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Abstract

In this work, the induced magnetic field is analyzed for a series of substituted benzenes dications with formula C(6)R(6)(2+) (R=I, At, SeH, SeCH(3), TeH, TeCH(3)), 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.

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