Synthesis and Theoretical Study of Zinc(II) and Nickel(II)-Complexes of 5-Methoxyisatin 3-[N-(4-chlorophenyl)thiosemicarbazone]

Abstract

Zinc(II) and nickel(II)-complexes of 5-methoxyisatin 3-[N-(4chlorophenyl) thiosemicarbazone] (H 2 MICP) were synthesized and characterized by infrared, ultraviolet and 1 H-NMR spectroscopies as well as elemental analysis. Model of H 2 MICP 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 1 H-NMR, UV and IR spectra data were compared with experimental results. In addition to the Natural Bond Orbital (NBO) analysis of H 2 MICP and its Zinc(II) and Nickel(II) complexes, Fukui functions of H 2 MICP were also reported.