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

Fatma Kandermirli (1Department of Chemistry, NiÄŸde University, 51240, NiÄŸde, Turkey)
Murat Saracoglu (2Faculty of Education, Erciyes University, 38039, Kayseri, Turkey)
Gamze Bulut (3Department of Chemistry, Kocaeli University, 41380, Izmit, Turkey)
Eno Ebenso (4Department of Chemistry, North West University (Mafikeng Campus), Private Bag X2046, Mmabatho 2735, South Africa)
Taner Arslan (5Department of Chemistry, Osmangazi University, 26480, EskiÅŸehir, Turkey)
Asgar Kayan (3Department of Chemistry, Kocaeli University, 41380, Izmit, Turkey)

Journal of Mathematical and Fundamental Sciences
Vol. 44 No. 1 (2012)

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.