Theoretical and experimental studies on the structure and spectroscopic properties of Ni(II) complexes of the type [Ni(L)(PPh3)] [H2LÂ =Â 5-methyl-N-(2-mercaptophenyl)salicylideneimine and 5-chloro-N-(2-mercaptophenyl)salicylideneimine]

► Structure of two complexes of the formula [Ni(L)(PPh3)] (L = tridentate Schiff base) were studied by X-ray crystallography. ► DFT reproduced the calculated structural results. ► The UV, IR and NMR spectra of the complexes were calculated using experimental as well as theoretical methods. ► Theoretical spectral data coincide well with the experimental data.