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

[ Vol. 11 , Issue. 4 ]

Author(s):

  Pages 250 - 258 ( 9 )

Abstract:


A new aromaticity index has been proposed based on the energy of π orbital {-[π12n1n)]×103} where n is the number of occupied orbitals. Calculations have been performed on aromatic and heteroaromatic compounds using DFT method at B3LYP/6-311G+(d,p) level. This index has been tested on 6 π electron compounds, on bicyclic and polycyclic aromatic compounds and compared with HOMA, the molar magnetic susceptibility (X M), and the aromatic stabilization energy (ASE). In all the cases, a good correlation has been found.

Keywords:

Aromaticity, DFT, quantification of the aromatic character.



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