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Letters in Organic Chemistry


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

Research Article

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

Author(s): Maurizio D`Auria*

Volume 15, Issue 9, 2018

Page: [797 - 800] Pages: 4

DOI: 10.2174/1570178615666180109154827

Price: $65


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.

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