A new aromaticity index has been proposed based on the energy of π orbital (equation presented) 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 (χM), and the aromatic1 stabilization energy (ASE). In all the cases, a good correlation has been found.
A new index for te estimation of the aromatic character - II
D'AURIA, Maurizio
2014-01-01
Abstract
A new aromaticity index has been proposed based on the energy of π orbital (equation presented) 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 (χM), and the aromatic1 stabilization energy (ASE). In all the cases, a good correlation has been found.File in questo prodotto:
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