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.

Keywords: Aromaticity, molecular orbitals, DFT calculations.