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

Maurizio         D`Auria

doi:10.2174/1570178615666180109154827

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.

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Letters in Organic Chemistry

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

Volume: 15 Issue: 9

Author(s): Maurizio D`Auria*

Affiliation:

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

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

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.

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D`Auria Maurizio *, The Use of D Index in the Estimation of Aromaticity. A Study on a Model Compound on the Epoxidation of Graphene, Letters in Organic Chemistry 2018; 15 (9) . https://dx.doi.org/10.2174/1570178615666180109154827

DOI https://dx.doi.org/10.2174/1570178615666180109154827	Print ISSN 1570-1786
Publisher Name Bentham Science Publisher	Online ISSN 1875-6255