LAUSR

Abstract In this work, a tridentate Schiff base of 2-pyridinecarboxaldehyde and its Ni(II) complex have been newly synthesized and characterized by the IR and NMR spectroscopies together with the elemental analysis. In addition, optimized geometries, the Natural Bond Orbital (NBO) analyses, assignment of the IR bands and NMR chemical shifts of the synthesized compounds were computed by using density functional theory (DFT) methods. In the optimized geometry of the free ligand, the aromatic rings are not in the same plane. But, the Ni complex is square planar, where the deprotonated Schiff base acts as a N 3 -tridentate ligand. The chloro ligand occupies another coordination position of the complex. The DFT-calculated vibrational wavenumbers and NMR chemical shifts are in agreement with the experimental values, confirming suitability of the optimized geometries for the Schiff base and Ni(II) complex.