Abstract
Decrease of aromaticity of the π-electron system may be described by two different and independent mechanisms: (i) an increase of the bond length alternation and (ii) an extension of the mean bond length (bond elongation). These two mechanisms are described by two contributions to the HOMA index: GEO and EN, respectively. These contributions correlate very well with the total Hartree-Fock energy of the benzene ring deformed in two ways: (i) when all CC bond lengths are set equal and their length is gradually increased, and (ii) when the mean CC bond length is fixed, and the difference in length between adjacent CC bonds gradually increases. Both changes in geometry bear the changes in the aromatic character of the ring, and the HOMA-values as well as the Hartree Fock energies correlate excellently with Schleyer's NICS values.
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