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Multidimensionality of delocalization indices and nucleus independent chemical shifts in polycyclic aromatic hydrocarbons

✍ Scribed by Stijn Fias; Sofie Van Damme; Patrick Bultinck

Publisher
John Wiley and Sons
Year
2007
Tongue
English
Weight
238 KB
Volume
29
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

The aromaticity and local‐aromaticity of a large set of polycyclic aromatic hydrocarbons (PAHs) is studied using multicenter delocalization indices from generalized population analysis and the popular nucleus independent chemical shift (NICS) index. A method for the fast computation of the NICS values is introduced, using the so‐called pseudo‐π‐method. A detailed examination is made of the multidimensional nature of aromaticity. The lack of a good correlation between the NICS and the multicenter delocalization indices is reported and the grounds discussed. It is shown through a thorough statistical analysis that the NICS values arise not only from local aromaticity of the benzenoid rings, but also from other circuits. It is shown that the NICS indices do not reveal the individual aromatic nature of a specific ring, contrary to the delocalization indices. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2008

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