DOI Number : 10.5614/itbj.sci.2012.44.1.4
Hits : 2

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

Fatma Kandemirli1, Murat Saracoğlu2, Gamze Bulut3, Eno Ebenso4, Taner Arslan5 &Asgar Kayan3

1Department of Chemistry, Niğde University, 51240, Niğde, Turkey
2Faculty of Education, Erciyes University, 38039, Kayseri, Turkey
3Department of Chemistry, Kocaeli University, 41380, Izmit, Turkey
4Department of Chemistry, North West University (Mafikeng Campus), Private Bag X2046, Mmabatho 2735, South Africa
5Department of Chemistry, Osmangazi University, 26480, Eskişehir, Turkey
Email: fkandemirli@yahoo.com


Abstract.

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.



Keywords: DFT; isatin thiosemicarbazones; Zn (II) and Ni (II)-complexes

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