Akademik Veri Yönetim Sistemi
International Journal of Science and Engineering Investigations (IJSEI), cilt.6, sa.60, ss.50-57, 2017 (Hakemli Dergi)
The 2,4-dioxopentanoic acid derivatives (3d-f) were
obtained from the reaction of 4-acetyl-5-(1-naphthyl)furan-2,3-
dione (1) with various nitrogenous nucleophiles (2d-f). The
structures of these newly synthesized compounds (3d-f) were
determined from the FT-IR,
1H and 13C NMR spectroscopic
data and elemental analyses. In addition to experimental
analysis, quantum-chemical calculations of derivatives of 2,4-
dioxopentanoic acid (3d-f) were carried out by using B3LYP
method with basis set of the 6-311G(d,p) in order to find
molecular properties. Quantum chemical features such as
HOMO, LUMO, HOMO-LUMO energy gap, chemical
hardness, chemical softness, electronegativity, chemical
potential, dipole moment etc. were calculated and discussed.