Furoxan Derivatives of Pyrene - A DFT Study


TÜRKER B. L.

POLYCYCLIC AROMATIC COMPOUNDS, vol.38, no.3, pp.257-271, 2018 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 38 Issue: 3
  • Publication Date: 2018
  • Doi Number: 10.1080/10406638.2016.1200637
  • Title of Journal : POLYCYCLIC AROMATIC COMPOUNDS
  • Page Numbers: pp.257-271

Abstract

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.