Journal
CHEMISTRY-A EUROPEAN JOURNAL
Volume 9, Issue 2, Pages 400-406Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/chem.200390041
Keywords
aromaticity; atoms in molecules theory (AIM); para-delocalization index (PDI); planar polycyclic aromatic hydrocarbons (PAH)
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This work introduces a new local aromaticity measure, defined as the mean of Bader's electron delocalization index (DI) of para-related carbon atoms in six-membered rings. This new electronic criterion of aromaticity is based on the fact that aromaticity is related to the cyclic delocalized distribution of it-electrons. We have found that this DI and the harmonic oscillator model of aromaticity (HOMA) index are strongly correlated for a series of sixmembered rings in eleven planar poly-cyclic aromatic hydrocarbons. The correlation between the DI and the nucleus-independent chemical shift (NICS) values is less remarkable, although in general six-membered rings with larger DI values also have more negative NICS indices. We have shown that this index can also be applied, with some modifications, to study of the aromaticity in five-membered rings.
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