Journal
CHEMISTRY-A EUROPEAN JOURNAL
Volume 14, Issue 10, Pages 3093-3099Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/chem.200701534
Keywords
aromaticity; delocalization; NICS; ring currents
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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.
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