JOURNAL OF MOLECULAR STRUCTURE, vol.917, pp.63-70, 2009 (SCI-Expanded)
Article / Article
JOURNAL OF MOLECULAR STRUCTURE
Science Citation Index Expanded (SCI-EXPANDED), Scopus
5-Fluoro-isatin-3-thiosemicarbazone, Zinc complex, DFT calculations, HF calculations, FT-IR spectra, METAL-COMPLEXES, ISATIN, ISATIN-3-THIOSEMICARBAZONE, THIOSEMICARBAZONES, COPPER(II), CRYSTAL
Kocaeli University Affiliated:
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.