Synthesis and Theoretical Study of 5-Methoxyisatin and Its Ni(II) and Zn(II) Complexes

Abstract

5-Methoxyisatin-3-(N-cyclohexyl)thiosemicarbazone (H<inf>2</inf>MICT) and its Zn(II) and Ni(II) complexes have been synthesized and characterized using IR, 1H NMR, 13C-NMR, MS, UV and elemental analysis. (H<inf>2</inf>MICT) ligand has been characterized with X-ray diffraction method also. The possible structures and IR data of the studied molecules were calculated and compared with experimental results using B3LYP/6-31G(d,p) and B3LYP/LANL2DZ methods. © 2009 Elsevier B.V. All rights reserved.