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Aromatic Character of Nanographene Model Compounds

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journal contribution
posted on 24.04.2014 by Kenkichi Sakamoto, Naoko Nishina, Toshiaki Enoki, Jun-ichi Aihara
Superaromatic stabilization energy (SSE) defined to estimate the degree of macrocyclic aromaticity can be used as a local aromaticity index for individual benzene rings in very large polycyclic aromatic hydrocarbons (PAHs) and finite-length graphene nanoribbons. Aromaticity patterns estimated using SSEs indicate that the locations of both highly aromatic and reactive rings in such carbon materials are determined primarily by the edge structures. Aromatic sextets are first placed on the jutting benzene rings on armchair edges, if any, and then on inner nonadjacent benzene rings. In all types of nanographene model compounds, the degree of local aromaticity varies markedly near the edges.