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Letters in Organic Chemistry

Editor-in-Chief

ISSN (Print): 1570-1786
ISSN (Online): 1875-6255

A New Index for the Estimation of the Aromatic Character - III

Volume 11, Issue 10, 2014

Page: [731 - 735] Pages: 5

DOI: 10.2174/1570178611666141001010603

Price: $65

Abstract

The energies of [π orbitals of the aromatic compounds have been collected to give an index of the aromatic character D where D = {[π1Σ2n1n)]°/[π1Σ2n1n)] }× a and n is the number of occupied π orbitals and a is the number of cycles in the molecule. Calculations have been performed on aromatic and heteroaromatic compounds by using DFT method at B3LYP/6-311G+(d,p) level. ERE, HOMA, the molar magnetic susceptibility (χM), and the aromatic stabilization energy (ASE) of some compounds were used to test the index. In all the cases, a good correlation has been found.

Keywords: Aromaticity, DFT, quantification of the aromatic character.

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