Delocalization in Substituted Benzene Dications: A Magnetic Point of View

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.