Synthesis and Theoretical Study of Zinc(II) and Nickel(II)Complexes of 5-Methoxyisatin 3-[N-(4-chlorophenyl) thiosemicarbazone]

Kandemirli F., Saraçoğlu M., Bulut G., Ebenso E., Arslan T., Kayan A.

JOURNAL OF MATHEMATICAL AND FUNDAMENTAL SCIENCES, vol.44, no.1, pp.35-50, 2012 (ESCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 44 Issue: 1
  • Publication Date: 2012
  • Doi Number: 10.5614/itbj.sci.2012.44.1.4
  • Journal Name: JOURNAL OF MATHEMATICAL AND FUNDAMENTAL SCIENCES
  • Journal Indexes: Emerging Sources Citation Index (ESCI), Scopus, Academic Search Premier, Directory of Open Access Journals
  • Page Numbers: pp.35-50
  • Keywords: DFT, isatin thiosemicarbazones, Zn (II) and Ni (II)-complexes
  • Erciyes University Affiliated: Yes

Abstract

Zinc(II) and nickel(II)-complexes of 5-methoxyisatin 3-[ N-(4chlorophenyl) thiosemicarbazone] (H2MICP) were synthesized and characterized by infrared, ultraviolet and H-1-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 H-1-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.