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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

[ Vol. 15 , Issue. 9 ]

Author(s):

Maurizio D`Auria*   Pages 797 - 800 ( 4 )

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.

Affiliation:

Dipartimentodi Scienze, Universita della Basilicata, Viale dell`Ateneo Lucano, 85100 Potenza

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