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

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Journal Name: Current Organic Chemistry

Volume 20 , Issue 9 , 2016

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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+ 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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Article Details

VOLUME: 20
ISSUE: 9
Year: 2016
Page: [971 - 983]
Pages: 13
DOI: 10.2174/1385272820666151105191551
Price: $58

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