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Pages 236-241 J. Aihara, Spherical Aromaticity in Charged Fullerenes and the 2(N + 1) 2 Rule
2002
J. Aihara Internet Electronic Journal of Molecular Design
unpublished
Motivation. Fullerene has a large negative NICS value at the cage center when its shells are filled with 2(N + 1) 2 electrons. Here, N is an arbitrary positive integer. However, it still seemed uncertain whether or not such a NICS value indicates spherical aromaticity. Method. The TREs calculated for neutral and charged fullerenes with 2(N + 1) 2-electrons were compared with the NICS values at their cage centers. Results. Many such fullerene cages were found to have large negative TREs,
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