Borazine-Embedded Coronene-A DFT Study


TÜRKER B. L.

POLYCYCLIC AROMATIC COMPOUNDS, cilt.32, sa.1, ss.61-74, 2012 (SCI İndekslerine Giren Dergi) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 32 Konu: 1
  • Basım Tarihi: 2012
  • Doi Numarası: 10.1080/10406638.2011.637103
  • Dergi Adı: POLYCYCLIC AROMATIC COMPOUNDS
  • Sayfa Sayıları: ss.61-74

Özet

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.