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.
Graphical Abstract
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