Furoxan Derivatives of Pyrene - A DFT Study

TÜRKER B. L.

POLYCYCLIC AROMATIC COMPOUNDS, cilt.38, sa.3, ss.257-271, 2018 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 38 Sayı: 3
  • Basım Tarihi: 2018
  • Doi Numarası: 10.1080/10406638.2016.1200637
  • Dergi Adı: POLYCYCLIC AROMATIC COMPOUNDS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.257-271
  • Orta Doğu Teknik Üniversitesi Adresli: Evet

Özet

Furoxan-fused pyrenes and their dinitroso derivatives (obtained by furoxan ring opening) are considered for density functional treatment at the level of B3LYP/6-31G(d,p). Embedded benzofuroxan moiety in the furoxan-fused pyrene system is thought to undergo ring opening and reclosure process analogously to benzofuroxan itself. The stabilities, structural features, NICS(0) values, IR, and UV-VIS spectral aspects, etc., are investigated comparatively for these isomeric furoxan-fused pyrenes and their isomeric dinitroso derivatives.