Synthesis and quantum chemical calculations of 2,4-dioxopentanoic acid derivatives-Part II


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Saraçoğlu M., Kandemirli F., Özalp A., Kökbudak Z.

International Journal of Science and Engineering Investigations (IJSEI), cilt.6, ss.50-57, 2017 (Diğer Kurumların Hakemli Dergileri)

  • Cilt numarası: 6 Konu: 60
  • Basım Tarihi: 2017
  • Dergi Adı: International Journal of Science and Engineering Investigations (IJSEI)
  • Sayfa Sayıları: ss.50-57

Özet

 The 2,4-dioxopentanoic acid derivatives (3d-f) were obtained from the reaction of 4-acetyl-5-(1-naphthyl)furan-2,3dione (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 2,4dioxopentanoic 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