Saracoglu M.Kokbudak Z.Yalcin E.Kandemirli F.2023-04-122023-04-122019-01-0102535106https://hdl.handle.net/20.500.12597/5142Summary: 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.falseDFT | Quantum chemical calculations | Synthesis | Urea and thioureaArticle2-s2.0-85073690488