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- ISSN: 1570-1786
- E-ISSN: 1875-6255
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A New Index for the Estimation of the Aromatic Character - II
- Source: Letters in Organic Chemistry, Volume 11, Issue 4, May 2014, p. 250 - 258
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- 01 May 2014
Abstract
A new aromaticity index has been proposed based on the energy of π orbital {-[π1+Σ2n(π1-πn)]x103} where n is the number of occupied π 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 6π electron compounds, on bicyclic and polycyclic aromatic compounds and compared with HOMA, the molar magnetic susceptibility (XM), and the aromatic stabilization energy (ASE). In all the cases, a good correlation has been found.
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