Theoretical and spectroscopic studies of 5-fluoro-isatin-3-(N-benzylthiosemicarbazone) and its zinc(II) complex

Sagdinc S., Koksoy B., Kandemirli F., Bayari S.

JOURNAL OF MOLECULAR STRUCTURE, vol.917, pp.63-70, 2009 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 917
  • Publication Date: 2009
  • Doi Number: 10.1016/j.molstruc.2008.06.033
  • Journal Name: JOURNAL OF MOLECULAR STRUCTURE
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.63-70
  • Keywords: 5-Fluoro-isatin-3-thiosemicarbazone, Zinc complex, DFT calculations, HF calculations, FT-IR spectra, METAL-COMPLEXES, ISATIN, ISATIN-3-THIOSEMICARBAZONE, THIOSEMICARBAZONES, COPPER(II), CRYSTAL
  • Hacettepe University Affiliated: Yes

Abstract

The molecular parameters (bond lengths, bond angles, the highest occupied molecular orbital energy (E-HOMO), lowest unoccupied molecular orbital energy (E-LUMO), the energy gap between E-HOMO and ELUMO (Delta EHOMO-LUMO). dipole moment, charges on the atoms of 5-fluoro-isatin-3-(N-benzylthiosemicarbazone)) (H2FLB) as monomer were studied by HF and B3LYP methods using several basis sets. The cyclic trimer form of H2FLB was also reproduced.