• 文献标题:   The Use of D Index in the Estimation of Aromaticity. A Study on a Model Compound on the Epoxidation of Graphene
  • 文献类型:   Article
  • 作  者:   D AURIA M
  • 作者关键词:   aromaticity, d index, graphene, epoxidation, dft calculation, homed
  • 出版物名称:   LETTERS IN ORGANIC CHEMISTRY
  • ISSN:   1570-1786 EI 1875-6255
  • 通讯作者地址:   Univ Basilicata
  • 被引频次:   0
  • DOI:   10.2174/1570178615666180109154827
  • 出版年:   2018

▎ 摘  要

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.