Correlation of delocalization indices and current-density maps in polycyclic aromatic hydrocarbons.
Using multicentre delocalization indices, the ring current maps of a large set of polycyclic aromatic hydrocarbons (PAH) are reconstructed and compared with ab initio computations of the same maps in the pseudo-pi version of the ipsocentric approach to magnetic response. The quality of the comparison indicates that both delocalization and ring current approaches capture the same information about the aromatic nature of the PAH. Aromaticity as a global property, requires knowledge of more than single circuits, but the present results suggest no need to introduce a "multidimensional character" for aromaticity.
Fias
Stijn
S
Department of Inorganic and Physical Chemistry, Ghent University, Krijgslaan 281 (S3), 9000 Ghent, Belgium. Stijn.Fias@UGent.be
Fowler
Patrick W
PW
Delgado
Juan Luis
JL
Hahn
Uwe
U
Bultinck
Patrick
P