Synthesis,crystal structures,antimicrobial activities,and DFT calculations of two new azido nickel(II) complexes

Two new complexes, Ni(HL¹)(N₃)(μ_1,1N₃)]₂ (1) HL¹: NC₅H₄CH₃C=NNH (C=O) NH₂] and Ni(L²)N₃] (2) HL²: NC₅H₄HC=N NH(C=S)NH₂], have been synthesized by reaction of Ni(OAC)₂·4H₂O and sodium azide with HL¹ and HL² and characterized by elemental analysis, FT-IR, and UV–vis spectral studies. Single-crystal X-ray diffraction reveals that 1 is dinuclear with nickel(II) in an octahedral environment of NNO donors of HL¹, two nitrogens of azide bridges and one nitrogen of terminal azide; 2 is mononuclear containing nickel(II) in a distorted square-planar environment of NNS donors of HL² and one terminal azide. The structures of 1 and 2 have been optimized by density functional theory. The results of antimicrobial activities of ligands, 1 and 2 demonstrated that HL² and 2 have good antimicrobial activity in contrast with HL¹ and 1, related to the presence of sulfur donor in HL².