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Patterns of Counter-Rotating Ring Currents in TwoValence Isomers of Corazulene

Lillington M., Fowler P., Diudea M.

Polish Journal of Chemistry

2007

Vol. 81, nr 5-6

653-662

Current-density maps computed in the ipsocentric approach are presented for two isomeric polycyclic systems: corazulene (1) in which four azulene units are fused around a central square, and cornaphthalene (2) in which the azulene units of 1 are replaced by naphthalenes. Both show a strong central paratropic current on the square. Whereas 1 presents concentric counter-rotating rim-and-hub currents, 2 shows a ‘Clar-like’ structure of diatropic currents on the four outer hexagonal rings. Partition of the total current into orbital contributions, both canonical and localized, gives a clear rationale for the appearance of the maps.