The copper(II) complexes with tetradentate Schiff base ligands: Synthesis, crystal structures, and computational studies

Mononuclear copper(II) Schiff base complexes, Cu(BrSal(2)Pn) (I) and Cu(BrSal(2)MePn) (II), where BrSal(2)Pn = N,N'-bis(5-bromo-2-hydroxybenzylidene)propane-1,3-diamine and BrSal(2)MePn = N,N'-bis(5-bromo-2-hydroxybenzylidene)-2,2-dimethylpropane-1,3-diamine, have been synthesized and characterized by elemental analyses and single-crystal X-ray diffraction. Also, the optimized geometries of them have been calculated using density functional theory method (B3LYP/6-31g). Obtained structural parameters are in agreement with the experimental data. The geometry around the copper atoms display a distorted square-planner structure by coordinating with two oxygen atoms from the phenols moieties and two nitrogen atoms from the imino groups of ligands and thus established three 6-membered rings.