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

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.

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