Evidence from current-density mapping for σ-delocalisation in the aromatic hexaiodobenzene cation

Calculation of high σ-delocalisation in the iodine periphery of the hexaiodobenzene cation, accompanied by a four-electron through-space σ ring current, provides direct computational evidence for the attribution to this ion of σ-aromaticity co-existing with the conventional π-aromaticity that it shares with its neutral parent.

Graphical abstractA high σ-delocalisation, accompanied by a four-electron σ-ring current, in the iodine periphery of the hexaiodobenzene cation provides direct evidence for σ-aromaticity co-existing with the conventional π-aromaticity of the benzene ring.Download full-size image