Maurizio D`Auria* Pages 797 - 800 ( 4 )
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.
Aromaticity, D index, graphene, epoxidation, DFT calculations, HOMED.
Dipartimentodi Scienze, Universita della Basilicata, Viale dell`Ateneo Lucano, 85100 Potenza