Abstract The title compound, 1-Acetyl-4-(4-hydroxyphenyl) piperazine (1A4HP) has been examined by FT-Raman, FT-IR, 1HNMR, 13CNMR and UV–Visible spectra range. By using the density functional theory (DFT) by the method B3LYP and basis set 6-311++G(d,p) the optimized figure of 1A4HP, the vibrational modes, the infrared penetration intensities and the working of Raman scattering were estimated. The optimized molecular figure obtained by the DFT method and its bond length and bond angle computed values are same as the XRD experimental values. AIM topological analysis was done on the molecule. The HOMO and LUMO energy results show that good exchange of charge happened inside the molecule. NBO method was applied to study donor-acceptor interactions. 1H and 13C chemical shift of NMR were estimated using the type gauge-independent atomic orbital (GIAO) and the results are related to the experimental values. The hyperpolarizability computation shows the 1A4HP has very good NLO property. The analysis of Fukui function and Molecular electrostatic potential (MEP) studies were done. The essential thermodynamic characters (entropy, enthalpy and heat capacity) of the 1A4HP estimated at various temperatures. The best ligand-protein interactions are done by molecular docking with the various antifungal proteins and the ligand 1A4HP.

中文翻译：

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通过光谱、量子化学计算和分子对接研究研究抗真菌药物 1-乙酰基-4-(4-羟基苯基)哌嗪

摘要 标题化合物 1-Acetyl-4-(4-hydroxyphenyl) piperazine (1A4HP) 已通过 FT-Raman、FT-IR、1HNMR、13CNMR 和紫外-可见光谱范围进行检测。利用密度泛函理论(DFT)，通过B3LYP方法和基组6-311++G(d,p)，对1A4HP的优化图、振动模式、红外穿透强度和拉曼散射的作用进行了估计。DFT法得到的优化分子图及其键长和键角计算值与XRD实验值相同。对分子进行了 AIM 拓扑分析。HOMO 和 LUMO 能量结果表明分子内部发生了良好的电荷交换。NBO方法用于研究供体-受体相互作用。NMR 的 1H 和 13C 化学位移是使用类型规范独立原子轨道 (GIAO) 估计的，结果与实验值有关。超极化计算表明 1A4HP 具有非常好的 NLO 特性。进行了福井函数分析和分子静电势 (MEP) 研究。在不同温度下估计的 1A4HP 的基本热力学特性（熵、焓和热容量）。最好的配体-蛋白质相互作用是通过与各种抗真菌蛋白和配体 1A4HP 进行分子对接来实现的。在不同温度下估计的 1A4HP 的焓和热容量）。最好的配体-蛋白质相互作用是通过与各种抗真菌蛋白和配体 1A4HP 进行分子对接来实现的。在不同温度下估计的 1A4HP 的焓和热容量）。最好的配体-蛋白质相互作用是通过与各种抗真菌蛋白和配体 1A4HP 进行分子对接来实现的。