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 pi-electrons are delocalized. However, our results support that both the sigma- and pi-electrons are delocalized in the carbon skeleton, combined with a sigma-delocalization in the external ring. The role of the relativistic effects in these dications is discussed in detail.