Novel Schiff base Cu (II) complex was synthesized in the present work through condensation of salicylaldehyde with 4-aminoantipyrine derivative and characterized by spectral and analytical techniques. Crystal structure of the Cu (II) complex was determined by single-crystal X-ray diffraction technique. The structure of the complex is quite unexpected and unprecedented. The observation can be due to the in situ oxidation of the methyl groups of the 4-aminoantipyrine of the Schiff base ligand to CH₂OH. Cu₂L₂ is a two-centered C_i-symmetry complex that is bridged by two oxygen atoms from two ligand molecules, with four-coordinated Cu (II) ion's in a very regular square-planar fashion. The electrochemical properties of complex in DMSO displayed the electronic effects on the groups on redox potential. Various computational studies such as DFT (density functional theory), MEPs (molecular electrostatic potential), and HS (Hirshfeld surface analysis) were performed to understand the properties of different interactions of the compounds. The DFT computations, geometry optimization of the ligand, and Cu (II) complex (1) were optimized using the B3LYP method with (6-311G) basis set. Also, HS analysis is used for decoding intermolecular interactions in the crystal system and contribution of component units for the construction of the 3D architecture. Anticancer effects of the ligand and complex in MTT assay against cancer cell lines SW480 were studied. The antioxidant activity results show that the ligand and complex have antioxidant and anticancer activity. Molecular docking study was also carried out for the complex to find its binding affinity to protein B-cell lymphorna (BCL-2, PDB ID: 4LXD).

中文翻译：

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μ-氧桥连二聚体铜 (II) 复合物的前所未有的形成：通过使用理论研究和调查从吡唑啉酮衍生的新席夫碱的生物活性研究来评估结构、光谱和电子特性

在目前的工作中，通过水杨醛与 4-氨基安替比林衍生物的缩合合成了新型席夫碱铜 (II) 配合物，并通过光谱和分析技术进行了表征。Cu (II) 配合物的晶体结构通过单晶 X 射线衍射技术确定。该综合体的结构非常出乎意料，也是前所未有的。该观察结果可能是由于席夫碱配体的 4-氨基安替比林的甲基原位氧化为 CH ₂ OH。Cu ₂ L ₂是一个双中心的C _i-对称复合物，由来自两个配体分子的两个氧原子桥接，具有非常规则的方形平面方式的四配位 Cu (II) 离子。DMSO 中配合物的电化学性质显示了对氧化还原电位的基团的电子效应。进行了各种计算研究，例如 DFT（密度泛函理论）、MEP（分子静电势）和 HS（Hirshfeld 表面分析），以了解化合物不同相互作用的特性。DFT 计算、配体的几何优化和 Cu (II) 配合物(1)使用具有 (6-311G) 基组的 B3LYP 方法进行优化。此外，HS 分析用于解码晶体系统中的分子间相互作用以及组件单元对 3D 结构构建的贡献。研究了配体和复合物在 MTT 测定中对癌细胞系 SW480 的抗癌作用。抗氧化活性结果表明配体和配合物具有抗氧化和抗癌活性。还对该复合物进行了分子对接研究，以发现其与蛋白 B 细胞淋巴球（BCL-2，PDB ID：4LXD）的结合亲和力。