ynthesis, theoretical study on Zinc (II) and Ni(II) complexes of 5-methoxyisatin 3-[N-(4-chlorophenyl) thiosemicarbazone]

Zinc(II) and nickel(II)-complexes of 5-methoxyisatin 3-[N-(4-chlorophenyl) thiosemicarbazone] (H2MICP) were synthesized and characterized by infrared, ultraviolet and 1H-NMR spectroscopies as well as elemental analysis. Model of H2MICP and its zinc(II) and nickel(II)-complexes were optimized with B3LYP method using 6-31G(d,p), 6-311G(d,p), 6-311++G(d,p), 6-311++G(2d,2p) basis sets. The calculated 1H-NMR, UV and IR spectra data were compared with experimental results. In addition to the Natural Bond Orbital (NBO) analysis of H2MICP and its Zinc(II) and Nickel(II) complexes, Fukui functions of H2MICP were also reported.