Abstract The mixed-ligand coordination compound, [Cu(Hpht)2(na)2(H2O)] (1) (Hpht− = monoanion of phthalic acid and na = nicotinamide), was investigated by focusing on its supramolecular architecture. Structural properties of the complex were characterized by elemental analysis, XRD, spectroscopic methods and thermogravimetric analysis. The complex was connected by hydrogen bonds to form 3-D supramolecular structures. The FT-IR study of the complex was carried out in the middle-IR region focusing on the characteristic vibrations of the free ligands and the complex. Scaled theoretical vibrational frequencies were compared with experimental values. The magnetic properties of the complex were investigated by electron paramagnetic resonance (EPR) spectroscopy. Further ultra-violet (UV-vis) spectral analysis and thermogravimetric analysis were performed to understand optical and thermal properties. The molecular structure was theoretically optimized using DFT/B3LYP/LanL2DZ methods for ground state. Scaled theoretical results of molecular structure, FT-IR and UV-Vis spectra were compared with experimental results. The optimized complex was docked to B-DNA (ID: 1BNA). Graphical Abstract

中文翻译：

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邻苯二甲酸配位化合物的光谱和结构特性研究：DFT 和分子对接研究

摘要 通过关注其超分子结构，研究了混合配体配位化合物 [Cu(Hpht)2(na)2(H2O)] (1)（Hpht− = 邻苯二甲酸的单阴离子和 na = 烟酰胺）。通过元素分析、XRD、光谱方法和热重分析表征了配合物的结构特性。该复合物通过氢键连接形成 3-D 超分子结构。配合物的 FT-IR 研究是在中红外区域进行的，重点是游离配体和配合物的特征振动。缩放的理论振动频率与实验值进行了比较。通过电子顺磁共振（EPR）光谱研究了配合物的磁性。进一步进行了紫外 (UV-vis) 光谱分析和热重分析，以了解光学和热特性。使用 DFT/B3LYP/LanL2DZ 方法对基态分子结构进行了理论上的优化。将分子结构、FT-IR 和 UV-Vis 光谱的比例理论结果与实验结果进行了比较。优化的复合物与 B-DNA (ID: 1BNA) 对接。图形概要