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Graph-theoretical analysis of tunneling electron transfer in large polycyclic aromatic hydrocarbon networks
H Hosoya1, S Iwata, M Murokoshi
1Department of Information Sciences, Ochanomizu University, Bunkyo-ku, Tokyo 112-8610, Japan.
Journal of Chemical Information and Computer Sciences
|June 21, 2001
Abstract:
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 That is, fairly large amount of pi-electron is withdrawn to an electronegative nitrogen atom from almost the farthest end of a conjugated aromatic hydrocarbon molecule, leaving almost no change in the interior of the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.