Generic placeholder image

Letters in Organic Chemistry


ISSN (Print): 1570-1786
ISSN (Online): 1875-6255

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

Volume 11, Issue 4, 2014

Page: [250 - 258] Pages: 9

DOI: 10.2174/15701786113106660074

Price: $65


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 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.

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

Rights & Permissions Print Export Cite as
© 2023 Bentham Science Publishers | Privacy Policy