Local aromaticity in polycyclic aromatic hydrocarbons: electron delocalization versus magnetic indices.
The local aromaticity of benzenoid rings is examined by means of the Polansky index (P) and generalized population analysis (GPA). The results are found to agree very well with recently published circuit-condensed ring currents and magnetic-energetic aromaticity indices, but no correlation is found with nucleus independent chemical shifts (NICS). This is usually seen as a manifestation of the more general multidimensional nature of aromaticity. This paper examines the sources for the observed correlations, showing that some indices give conflicting results because they inherently reflect different phenomena.
Bultinck
Patrick
P
Ghent University, Department of Inorganic and Physical Chemistry, Krijgslaan 281 (S-3), 9000 Gent, Belgium. Patrick.Bultinck@UGent.be
Fias
Stijn
S
Ponec
Robert
R