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Per iodoannulene molecules and ions C  x  I  x    q  in planar geometry offer examples of systems with the potential for outer σ and inner π ring-current double aromaticity, given a sufficient overlap of tangential p σ -orbital manifolds on the large atoms of the outer cycle. Previous theoretical work indicated concentric diatropic currents in the dication C 6 I 6  2+ . Ab initio ipsocentric calculations support an account in terms of frontier-orbital selection rules for current contributions in C 6 I 6  2+ (and radical C 6 I 6  + , implicated in recent experimental work on the oxidation of per iodobenzene). A σ/π analogue of the annulene-within-an-annulene model is applied here to per iodo systems based on cyclooctatetraene. Model species C 8 I 8   q  with charges q = 0, +1, +2, +4, -2 and structures constrained to a planar D  4 h  symmetry exhibit maps with all combinations of σ/π con- and counter-rotation, comprising global σ ring currents on the iodine perimeter and central π ring currents on the carbocycle. All can be rationalized by the separate application of the tropicity selection rules to the two subsystems, whether in singlet or triplet states.

Periodoannulenes: A Generalized Annulene-within-an-Annulene Paradigm for Combined σ and π Ring Currents