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

[ Vol. 12 , Issue. 4 ]

Author(s):

Maurizio D’Auria   Pages 233 - 236 ( 4 )

Abstract:


The aromaticity index D ={[π1+∑2n1 – π 2 )]0 / [π1+∑2n1 – 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.

Keywords:

Aromaticity, ASE, ISE, benzene, naphthalene, pyridine.

Affiliation:

Dipartimento di Scienze, Universita della Basilicata, Viale dell’Ateneo Lucano 10, 85100 Potenza, Italy.

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