Full text loading...
- ISSN: 1570-1786
- E-ISSN: 1875-6255
-
The Use of D Index in the Estimation of Aromaticity. A Study on a Model Compound on the Epoxidation of Graphene
- Source: Letters in Organic Chemistry, Volume 15, Issue 9, Sep 2018, p. 797 - 800
-
- 01 Sep 2018
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.
© Bentham Science Publishers