Kandemirli F.Saracoglu M.Bulut G.Ebenso E.Arslan T.Kayan A.2019-08-012019-08-0120121978-3043https://dx.doi.org/10.5614/itbj.sci.2012.44.1.4https://hdl.handle.net/11480/894Zinc(II) and nickel(II)-complexes of 5-methoxyisatin 3-[N-(4- chlorophenyl) thiosemicarbazone] (H 2MICP) were synthesized and characterized by infrared, ultraviolet and 1H-NMR spectroscopies as well as elemental analysis. Model of H 2MICP 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 H 2MICP and its Zinc(II) and Nickel(II) complexes, Fukui functions of H 2MICP were also reported. © 2012 Published by LPPM ITB.eninfo:eu-repo/semantics/openAccessDFTIsatin thiosemicarbazonesZn (II) and Ni (II)-complexesArticle44 A1355010.5614/itbj.sci.2012.44.1.42-s2.0-84863493141N/AWOS:000215679500004N/A