Title:An Approach to the Aromaticity Based on the Energy of the Occupied π Orbitals
VOLUME: 20 ISSUE: 9
Author(s):
Keywords:Aromaticity, Π orbitals, DFT calculation, pentatomic heterocycles, hexaatomic aromatic compounds,
condensed aromatic compounds, annulenes, substituted aromatic compounds.
Abstract:The studies performed during the last ten years on the possibility to determine an aromaticity criterion based on the energy of the occupied π orbitals has been described. The evolution of the research studies to obtain the D criterion defined as {[π1+ Σn2(π1-πn)]0/[π1+ Σn2(π1- πn)]} x a was described. The correlations between D and some other common aromaticity criteria have been presented showing a good relationship between D and other aromatic criteria; D values were used to determine some limits of other aromatic criteria. The role of both DFT functionals and basis sets have been discussed.
