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Internet Electronic Journal of Molecular Design - IEJMD, ISSN 1538-6414, CODEN IEJMAT
| ABSTRACT - Internet Electron. J. Mol. Des. May 2002, Volume 1, Number 5, 236-241 |
Spherical Aromaticity in Charged Fullerenes and the 2(N + 1)2 Rule
Jun-ichi Aihara
Internet Electron. J. Mol. Des. 2002, 1, 236-241
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Abstract:
Fullerene has a large negative NICS value at the cage center when its π 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. The TREs
calculated for neutral and charged fullerenes with 2(N + 1)2 π-electrons
were compared with the NICS values at their cage centers. Many such fullerene cages were found to have
large negative TREs, suggesting that diatropicity at the cage center does not always
represent aromaticity. Pronounced diatropicity at the cage center must arise mainly from
large circuits in the cage, whereas relatively small circuits must be responsible for large
part of aromatic stabilization.
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