Borazine-Embedded Coronene-A DFT Study


TÜRKER B. L.

POLYCYCLIC AROMATIC COMPOUNDS, vol.32, no.1, pp.61-74, 2012 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 32 Issue: 1
  • Publication Date: 2012
  • Doi Number: 10.1080/10406638.2011.637103
  • Title of Journal : POLYCYCLIC AROMATIC COMPOUNDS
  • Page Numbers: pp.61-74

Abstract

Two isomeric coronene derivatives having embedded borazine-like moiety are considered for DFT treatment at various levels. The stabilities and some quantum chemical properties of them are discussed. Also, NICS(0) value of each ring of these structures has been obtained. When the borazine moiety occupies a peripheral location, the core ring is the most aromatic one which is followed by the borazine-like ring. However, when the borazine moiety located at the core position, its aromaticity seems to be much less than the aromaticity of any peripheral hexagonal rings.