Aromaticity of pyrene and its cyclopentafused congeners; resonance and NICS criteria. An ab initio Valence Bond analysis in terms of Kekulé resonance
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Stability and aromaticity of the cyclopenta-fused pyrene congeners.
The aromaticity of all possible cyclopenta-fused pyrene congeners has been investigated at various levels of theory. On the basis of the calculated resonance energies and magnetic properties (delta(1)H data, magnetic susceptibility anisotropies, and NICS values), the overall aromaticity of these compounds is found to decrease gradually with increasing number of externally fused five-membered ri...
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