A New Index for the Estimation of the Aromatic Character – V

The aromaticity index D ={[π1+∑2n (π1 – π 2 )]0 / [π1+∑2n (π1 – π 2 )]}× a , where π1 ... πn are the energy of the occupied molecular orbitals and a is the number of the cycles in the molecule, has been tested in the case of substituted hexaatomic aromatic compounds. The correlation between D and ASE in the case of substituted benzene derivatives is reported. Furthermore, the correlations between D and ISE in the case of substituted naphthalene and pyridine derivatives showed a good correlation.