DFT calculations (B3LYP/6-311G+(d,p)) on antiaromatic compounds showed that these
compounds are characterized by the presence of nonoccupied bonding π orbitals. The D index cne be
used to characterize this type of compounds. The correlations between D and NICS for some pentalene
derivatives have been examined. The aromaticity of antiaromatic pentalene in the excited triplet state
has been discussed. The aromaticity of fullerene and of some other bowl-shaped molecules has been
Keywords: Antiaromatic compounds, aromaticity in excited states, DFT calculations, fullerene, NICS, π orbitals.
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