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

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

Volume: 11 Issue: 10

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

Abstract: The energies of [π orbitals of the aromatic compounds have been collected to give an index of the aromatic character D where D = {[π₁Σ₂ⁿ(π₁-π_n)]_°/[π₁Σ₂ⁿ(π₁-π_n)] }× 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 (χ_M), 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.

Cite this article as:

A New Index for the Estimation of the Aromatic Character - III, Letters in Organic Chemistry 2014; 11 (10) . https://dx.doi.org/10.2174/1570178611666141001010603