Copper(II) complexes of thioarylazo-pentanedione: Structures, magnetism, redox properties and correlation with DFT calculations

Copper(II) complexes of 3-((2-(alkylthio)phenylazo)-2,4-pentanedione, tridentate O, N, S donor ligands, are described in this work. Chloride bridged copper(II) polymers (1) and thiocyanato bridged copper(II) dimmers (2) are characterized by a single crystal X-ray diffraction study. The complexes show antiferromagnetic interactions, with J = −0.5 ± 0.1 cm−1 (1a) and −25.8 ± 0.5 cm−1 (2b), which implies stronger coupling in the –SCN-bridging compound. The spectra, redox and magnetism are explained by DFT studies.

Graphical abstractCopper(II)-3-(2-(alkylthio)-2-phenylazo)-2,4-pentanedione complexes are reported using Cl− or SCN− as a coligand. A Cl-bridged polymer and –NCS-bridged dimer are established by a single crystal X-ray diffraction study. The complexes show antiferromagnetic interactions, with J = −0.5 ± 0.1 cm−1 (1a) and −25.8 ± 0.5 cm−1 (2b), which implies stronger coupling in the –SCN-bridging compound. The spectra, redox and magnetism are explained by DFT and TD-DFT studies.Figure optionsDownload full-size imageDownload as PowerPoint slide