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

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.

Key Words:

• [2
• 2]paracyclophane
• benzofuroxan
• DFT calculations
• furoxan
• NICS