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A New Proposal for the Estimation of the Aromatic Character

[ Vol. 10 , Issue. 4 ]

Author(s):

Maurizio D`Auria   Pages 277 - 282 ( 6 )

Abstract:


new aromaticity index is proposed based on the energy of π orbital [π1 + (π1 - π2) + (π1 - π3)]. Calculations have been performed on aromatic and heteroaromatic compounds by using DFT method at B3LYP/6-311G+(d,p) level. This new index has been tested on 6π electron compounds and compared with the experimental resonance energy (ERE), the Bird index (Ix), the molar magnetic susceptibility (ΧM), the aromatic stabilization energy (ASE), and the isomerization stabilization energy (ISE). In all the cases, a good correlation has been found.

Keywords:

Aromaticity, molecular orbitals, DFT calculations.

Affiliation:

Dipartimento di Scienze, Università della Basilicata, Via dell`Ateneo Lucano 10, 85100 Potenza, Italy.



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