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