Zn(II) complex with pyridine based 1,3-selenazolyl-hydrazone: Synthesis, structural characterization and DFT study

An octahedral complex of Zn(II) with a ligand from a class of pyri-dine-based 1,3-selenazolyl-hydrazones was synthesized and characterized by IR and NMR spectroscopy and single crystal X-ray diffraction analysis. The purity of the complex was confirmed by elemental analysis. Two ligands are coordinated in the neutral NNN-tridentate form forming a complex cation, while the positive charge is neutralized by [ZnCl4]2-. Complex crystallizes in monoclinic C2/c space group with the Zn atoms situated in a special position. The packing features of the novel complex were analyzed using Hirshfeld surfaces, construction of 2D pseudosymmetric plot and DFT quantum mech-anical calculations and compared with the previously published sulfur-based isostere. The key difference in the structures, imposed by replacement of sulfur with selenium, were identified.