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Synthesis and Quantum Chemical Calculations of 2,4-Dioxopentanoic Acid Derivatives-Part II

Journal Name:

  • International Journal of Science and Engineering Investigations

Publication Year:

  • 2017

Key Words:

Author NameUniversity of AuthorFaculty of Author
Abstract (2. Language): 
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.
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www.IJSEI.com Paper ID: 66017-06
ISSN: 2251-8843
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