Synthesis and DFT quantum chemical calculations of 2-oxopyrimidin-1(2H)-yl-thiourea and urea derivatives

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Saraçoğlu M., Kökbudak Z., Yalçın E., Kandemirli F.

Journal Of The Chemical Society Of Pakistan, vol.41, no.5, pp.841-858, 2019 (SCI-Expanded)

  • Publication Type: Article / Article
  • Volume: 41 Issue: 5
  • Publication Date: 2019
  • Journal Name: Journal Of The Chemical Society Of Pakistan
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.841-858
  • Erciyes University Affiliated: Yes


A series of the new 2-oxopyrimidin-1(2H)-yl-urea (3a-c) and thiourea (4a-d) derivatives were synthesized by the reaction of arylisocyanates (2a-c) or arylisothiocyanates (2d-g) and the 1-amino-5-(4-methoxybenzoyl)-4-(4-methoxyphenyl)pyrimidin-2(1H)-one (1). The structures of the compounds 3a-c and 4a-d were characterized by elemental analysis, FT-IR, 1H and 13C-NMR spectroscopic techniques. In addition to experimental study in order to find molecular properties, quantum-chemical calculations of the synthesized compounds were carried out by using DFT/B3LYP method with basis set of the 6-311G(d,p). Quantum chemical features such as HOMO, LUMO, HOMO-LUMO energy gap, Ionization potential, chemical hardness, chemical softness, electronegativity, chemical potential, dipole moment etc. values for gas and solvent phase of neutral molecules were calculated and discussed.