Ni(II), Cu(II), and Zn(II) complexes of tetradentate schiff base containing two thiadiazoles units: Structural,spectroscopic, magnetic properties,and molecular modeling studies

Four new mononuclear metal complexes with a mononucleating Schiff base ligand containing two thiadiazoles units have been synthesized. The ligand and metal complexes were characterized by elemental analyses, IR, ¹H, and ¹³C NMR, UV–vis, ESR, electrospray ionization mass spectra, and magnetic susceptibility measurements. Electronic spectra, magnetic susceptibility measurement, and molecular modeling studies support octahedral geometry around the Ni(II), Cu(II), and Zn(II) ions. The magnetic properties were investigated, and ferromagnetic coupling is observed in Cu(II) and Ni(II) complexes. In addition, total energy and heat of formation calculated for conformers of the Schiff base ligand by the semiempirical AM1 calculations have shown that E,Z‐isomer of the ligand is more stable (about 5.3 kcal/mol) than E,E‐ and Z,Z‐isomers. © 2008 Wiley Periodicals, Inc. Heteroatom Chem 19:700–712, 2008; Published online in Wiley InterScience ( www.interscience.wiley.com ). DOI 10.1002/hc.20496