In this research, the four pyrimidine derivatives have been studied by using density functional theory (DFT/B3LYP/6-31G*) in solvent water for the first time. After quantum-chemical calculations, the title compounds have been synthesized. The electronic spectra of the new derivatives in solvent water were performed by the time-dependent DFT (TD-DFT) method. The equilibrium geometry, the HOMO and LUMO orbitals, MEP, excitation energies, natural charges, oscillator strengths for the molecules have also been calculated. NBO analysis has been calculated in order to elucidate the intramolecular, rehybridization and delocalization of electron density. These molecules have high antioxidant potential due to the planarity and formation of intramolecular hydrogen bonds. Antioxidant properties of the title compounds have been investigated and discussed.

本研究首次利用密度泛函理论（DFT/B3LYP/6-31G*）在溶剂水中对四种嘧啶衍生物进行了研究。经过量子化学计算，合成了标题化合物。溶剂水中的新衍生物的电子光谱是通过时间相关的 DFT (TD-DFT) 方法进行的。平衡几何、HOMO 和 LUMO 轨道、MEP、激发能、自然电荷、分子的振荡器强度也已计算。为了阐明电子密度的分子内、再杂交和离域，计算了 NBO 分析。由于平面性和分子内氢键的形成，这些分子具有高抗氧化潜力。已经研究和讨论了标题化合物的抗氧化特性。