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


Journal Name: Letters in Organic Chemistry

Volume 11 , Issue 9 , 2014

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Graphical Abstract:


The new aromaticity index based on the energy of π orbitals D = {[π12 n (π1 – πn )]0 /[π1 +Σ2 n (π1 – πn)]} × a , where n are the number of occupied πorbitals and a is the number of cycles in the molecule, was used in the calculation of the aromatic character of substituted pentaatomic heterocyclic compounds. Calculations have been performed on aromatic and heteroaromatic compounds by using DFT method at B3LYP/6-311+G(d,p) level. The D values were compared with those obtained performing the calculation of Aromatic Stabilization Energy (ASE) and Isomerization Stabilization Energy (ISE) of the same compounds. In all the cases, a good correlation has been found.

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

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Article Details

Year: 2014
Page: [657 - 663]
Pages: 7
DOI: 10.2174/157017861109140903095321
Price: $58

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