The structure and vibrational calculations of 5-chlorouracil (5-ClU) and its most stable dimer have been analyzed using the DFT method with B3LYP/6-31++G(d,p) and wb97xd/6-31++G(d,p), respectively. Vibrational calculations of the monomeric and dimeric forms were performed using both harmonic and anharmonic oscillator approximations with the same basis sets. A complete vibrational analysis of the molecule has been performed by combining experimental Raman, FT-IR spectral data and quantum chemical calculations. In addition, the DNA docking analysis of 5-ClU molecule was performed. A 5-ClU molecule binds to the active site of DNA by hydrogen bonding interactions. The results show that the docked ligand formed a stable complex with DNA with binding affi nity of –5.3 kcal/mol.

中文翻译：

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5-氯尿嘧啶的分子建模，二聚体计算，振动光谱和分子对接研究

使用DFT方法结合B3LYP / 6-31 ++ G（d，p）和wb97xd / 6-31 ++ G（D）分析了5-氯尿嘧啶（5-ClU）及其最稳定的二聚体的结构和振动计算。 d，p）。单体和二聚体形式的振动计算使用具有相同基组的谐波和非谐振荡器近似进行。通过结合实验拉曼光谱，FT-IR光谱数据和量子化学计算，对分子进行了完整的振动分析。另外，进行了5-ClU分子的DNA对接分析。5-ClU分子通过氢键相互作用与DNA的活性位点结合。结果表明，对接的配体与DNA形成了稳定的复合物，结合亲和力为–5.3 kcal / mol。