Isomeric Structures of Furoxan-Fused [2,2]paracyclophane-A DFT Study


TÜRKER B. L. , Gümüş S.

POLYCYCLIC AROMATIC COMPOUNDS, vol.32, no.4, pp.487-502, 2012 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 32 Issue: 4
  • Publication Date: 2012
  • Doi Number: 10.1080/10406638.2012.667498
  • Title of Journal : POLYCYCLIC AROMATIC COMPOUNDS
  • Page Numbers: pp.487-502

Abstract

The present study theoretically deals with furoxan-fused [2,2]paracyclophane systems and some structures possibly involved in their isomerization processes. These intermediate structures are certain di- and tetra-nitroso derivatives and systems having dioxadiazatidine ring(s). Computationally, B3LYP/6-31G(d,p) level of density functional theory has been employed. Certain properties of the systems, such as geometries, energies, and aromaticity of the benzenoid rings, are harvested and discussed.