Chalcones are a significant class of naturally occurring chemical substances and their derivatives are extremely influential in the field of biological industries. In the current study, the title composite,4 - Chlorochalcone has undergone extensive investigation to understand its spectral properties using a combination of experimental and theoretical calculations. Fourier transform (FT-IR) infrared and FT-Raman characterizations provided valuable insights into the vibrational assignments (functional groups) in the header molecule, while ultraviolet–visible (UV–Vis) spectroscopy explored its electronic transitions and absorbance characteristics. The electronic properties were studied for the solvents viz., ethanol, methanol, DMSO, acetonitrile and benzene through theoretical-computational DFT calculations, revealing details about their molecular orbitals, electronic energies, and other energy parameters. Additionally, the NBO- analysis shed light on the chemical bonding and electron distributions by donor and acceptor atoms. Furthermore, MEP- molecular electrostatic potential was analyzed for the various solvents and the calculated energy parameters were obtained. A drug-likeness evaluation was performed to assess its potential as a drug candidate based on its molecular properties. Moreover, the topological analysis and electron-hole distributions, contributed to a comprehensive understanding of electron density and localization within the molecule for the solvents viz., ethanol, methanol, DMSO, acetonitrile and benzene. Molecular docking investigations, as well as the Ramchandran plots, revealed that substituents targeting amino acids contribute to the antiviral action of the header compound. The potential of 4′-Chlorochalcone (ligand) as an antiviral agent offers promising prospects for further exploration and development in various therapeutic areas within the field of medicinal chemistry.

中文翻译：

---

探索 4-氯查耳酮：合成、光谱、化学反应性、拓扑、赫什菲尔德表面、药物相似性、分子对接以及不同溶剂中电子特性的评估

查耳酮是一类重要的天然化学物质，其衍生物在生物工业领域极具影响力。在当前的研究中，标题为“composite,4 - Chlorochalcone”的化合物经过了广泛的研究，以结合实验和理论计算来了解其光谱特性。傅里叶变换 (FT-IR) 红外和 FT-拉曼表征为头分子中的振动分配（官能团）提供了有价值的见解，而紫外-可见 (UV-Vis) 光谱则探索了其电子跃迁和吸光度特性。通过理论计算 DFT 计算研究了溶剂（即乙醇、甲醇、DMSO、乙腈和苯）的电子特性，揭示了有关其分子轨道、电子能量和其他能量参数的详细信息。此外，NBO 分析揭示了供体和受体原子的化学键合和电子分布。此外，分析了各种溶剂的 MEP-分子静电势，并获得了计算的能量参数。进行药物相似性评估，以根据其分子特性评估其作为候选药物的潜力。此外，拓扑分析和电子空穴分布有助于全面了解溶剂（即乙醇、甲醇、DMSO、乙腈和苯）分子内的电子密度和定位。分子对接研究以及 Ramchandran 图表明，针对氨基酸的取代基有助于标题化合物的抗病毒作用。 4'-氯查尔酮（配体）作为抗病毒剂的潜力为药物化学领域内各个治疗领域的进一步探索和开发提供了广阔的前景。