Graph-theoretical analysis of tunneling electron transfer in large polycyclic aromatic hydrocarbon networks.
Effect of a single nitrogen atom substitution to a number of large polycyclic aromatic hydrocarbon (PAH) molecules was calculated systematically, and it was found that especially in parallelogram-type PAH abnormal electron transfer (called tunneling electron transfer, TET) was observed. That is, fairly large amount of pi-electron is withdrawn to an electronegative nitrogen atom from almost the farthest end of a conjugated aromatic hydrocarbon molecule, leaving almost no change in the interior of the molecule. This change can be simulated by the Kekulé structure counting for subgraphs of the parent molecule.
Hosoya
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Department of Information Sciences, Ochanomizu University, Bunkyo-ku, Tokyo 112-8610, Japan.
Iwata
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Murokoshi
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Atsumi
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