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Current Organic Chemistry


ISSN (Print): 1385-2728
ISSN (Online): 1875-5348

An Approach to the Aromaticity Based on the Energy of the Occupied π Orbitals

Volume 20, Issue 9, 2016

Page: [971 - 983] Pages: 13

DOI: 10.2174/1385272820666151105191551

Price: $65


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+ Σn21n)]0/[π1+ Σn21- 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.

Keywords: Aromaticity, Π orbitals, DFT calculation, pentatomic heterocycles, hexaatomic aromatic compounds, condensed aromatic compounds, annulenes, substituted aromatic compounds.

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