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Letters in Organic Chemistry

Author(s): Maurizio D`Auria*

DOI: 10.2174/1570178615666180109154827

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The Use of D Index in the Estimation of Aromaticity. A Study on a Model Compound on the Epoxidation of Graphene

Page: [797 - 800] Pages: 4

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Abstract

A model compound of graphene, with nine condensed aromatic rings has been optimized at DFT/B3LYP/6-311G+(d,p) level of theor, and the D index for aromaticity was calculated. The D index of eight possible epoxidation products was calculated showing that probably the reaction occurred only in the external crown of the molecule.

Keywords: Aromaticity, D index, graphene, epoxidation, DFT calculations, HOMED.