A New Proposal for the Estimation of the Aromatic Character

Title:A New Proposal for the Estimation of the Aromatic Character

Volume: 10 Issue: 4

Author(s): Maurizio D`Auria

Affiliation:

Keywords: Aromaticity, molecular orbitals, DFT calculations.

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 (I_x), 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.

Cite this article as:

D`Auria Maurizio, A New Proposal for the Estimation of the Aromatic Character, Letters in Organic Chemistry 2013; 10 (4) . https://dx.doi.org/10.2174/1570178611310040009