Aggregation of closed shell polycyclic aromatic hydrocarbons (PAHs) and of their heteroconjugated variants is driven by attractive van der Waals (vdW) interactions. Open shell PAHs aggregate via pancake bonding displaying intermolecular contact distances significantly below the vdW C…C contact of 3.40 Å due to the partial covalency achieved by the delocalization of the unpaired electrons over more than one PAH in the aggregate. The overlap of the singly occupied molecular orbitals (SOMOs) provide the driving force for this aggregation. We review scenarios a function of the number of unpaired electrons per PAH, such as 1, 1/2, 1/3. Conditions for the localization of the unpaired electrons in the aggregates are analyzed.

Pancake bonded aggregates of neutral and charged polycyclic aromatic hydrocarbons

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