Synthesis and theoretical study of 5-methoxyisatin-3-(N-cyclohexyl)thiosemicarbazone and its Ni(II) and Zn(II) complexes

Abstract

5-Methoxyisatin-3-(N-cyclohexyl)thiosemicarbazone (H2MICT) and its Zn(II) and Ni(II) complexes have been synthesized and characterized using IR, H-1 NMR, C-13-NMR, MS, UV and elemental analysis. (H2MICT) 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. (C) 2009 Elsevier B.V. All rights reserved.