Synthesis and theoretical study of 5-methoxyisatin-3-(N-cyclohexyl)thiosemicarbazone and its Ni(II) and Zn(II) complexes

5-Methoxyisatin-3-(N-cyclohexyl)thiosemicarbazone (H2MICT) and its Zn(II) and Ni(II) complexes have been synthesized and characterized using IR, 1H NMR, 13C-NMR, MS, UV and elemental analysis. (H2MICT) ligand has been characterized with X-ray diffraction method also. The possible structures and IR data of the studied molecules were calculated and compared with experimental results using B3LYP/6-31G(d,p) and B3LYP/LANL2DZ methods.