Synthesis, X-ray structure, spectroscopic properties and DFT studies of some dithiocarbazate complexes of nickel(II)

Two nickel(II) complexes with formulae NiL2 (1) and NiL’Im (2) (HL = allyl 2-benzylidene-hydrazinecarbodithioate, H2L′ = allyl 2-(2-hydroxybenzylidene)hydrazinecarbodithioate, Im = Imidazole) have been synthesized and characterized by elemental analysis, molar conductivities, FT-IR, 1H NMR and UV/Vis spectroscopy. The crystal structure of the complexes has been determined by single crystal X-ray diffractometry. Both L and L′ ligands are coordinated to the metal in the thiolate form. In 1, the square planar coordination of the metal is achieved by coordination of two bidentate ligand units acting through azomethine nitrogen and the thiolato sulfur donor atoms. The complex 2 has a square-planar geometry with the tridentate ligand coordinated to the metal through salicylate oxygen, azomethine nitrogen and the thiolato sulfur atoms, while the fourth coordination position is occupied by one N atom of imidazole. Also natural bond orbitals (NBOs), frontier molecular orbitals (FMOs) and Mulliken charge computational studies on complexes carried out in the ground state with the DFT and theory at B3LYP/6-31G(d,p) level of theory.

► Two nickel(II) dithiocarbazate complexes are synthesized.
► The nickel(II) complexes were prepared and characterized by spectral techniques.
► The structures of compounds are determined by X-ray studies.
► The complexes show distorted square planar geometries.
► The DFT calculations for the optimization, Mulliken charge, FMO and NBO are done.