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


TÜRKER B. L. , Gümüş S.

POLYCYCLIC AROMATIC COMPOUNDS, cilt.32, ss.487-502, 2012 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 32 Konu: 4
  • Basım Tarihi: 2012
  • Doi Numarası: 10.1080/10406638.2012.667498
  • Dergi Adı: POLYCYCLIC AROMATIC COMPOUNDS
  • Sayfa Sayıları: ss.487-502

Özet

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.