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


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SARAÇOĞLU M. , KANDEMİRLİ F., Özalp A., KÖKBUDAK Z.

International Journal of Science and Engineering Investigations (IJSEI), vol.6, no.60, pp.50-57, 2017 (Refereed Journals of Other Institutions)

  • Publication Type: Article / Article
  • Volume: 6 Issue: 60
  • Publication Date: 2017
  • Title of Journal : International Journal of Science and Engineering Investigations (IJSEI)
  • Page Numbers: pp.50-57

Abstract

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.