An unsymmetrical ferrocene based azine and its Cu(II) complex: Spectroscopy, crystal structure, electrochemistry and DFT calculations

• A new ferrocenyl-substituted azine ligand and its Cu(II) complex have been prepared.
• The structures were characterized by X-ray and spectroscopic techniques.
• Redox behaviors of the compounds have been investigated by cyclic voltammetry.
• The electronic transitions were calculated by DFT and TD-DFT/CPCM methods.

An unsymmetrical ferrocenyl-substituted azine ligand and its Cu(II) complex have been prepared in this study. The redox active ferrocene-based azine ligand was obtained by condensation of 2-methanehydrazonoylphenol and ferrocenecarboxaldehyde. Structures of the ligand and its Cu(II) complex have been characterized by IR, UV–vis, NMR, X-ray, magnetic measurements and TG techniques. Redox behaviors of the ligand and its Cu(II) complex have been investigated by cyclic voltammetry. Structural parameters and spectroscopic properties of the azine ligand containing ferrocenyl unit and its Cu(II) complex were calculated by DFT and TD-DFT/CPCM methods and compared with the experimental results.

The electronic transitions were calculated by using the time dependent density functional theory with the CPCM method. The experimentally observed UV-vis bands were identified with FMOs obtained by theoretical calculations.Figure optionsDownload as PowerPoint slide