A dinuclear paddle-wheel Cu(II) complex [Cu2(L)4(H2O)2]·2H2O (1) [HL=2-(methoxycarbonyl)benzoic acid)] is crystallized and characterized by spectral and magnetic analyses and single crystal X-ray crystallography. Single crystal XRD reveals that the complex crystallizes in the triclinic P-1 space group and has a square pyramidal environment around each copper(II) atom with a Cu ··· Cu intramolecular distance of 2.631 A. Noncovalent C-Hπp interactions generate a 1D chain, thus consolidating the crystal lattice. Such non-covalent interactions are verified theoretically by the Hirshfeld surface analysis, while a theoretical approach of molecular docking discloses the binding affinity of the complex with DNA which occurs interestingly in the major groove region through the free ester group present in the complex. Moreover, the temperature-variable magnetic data measured under an applied dc field of 0.1T in the temperature range 2-300 K show the presence of strong antiferromagnetic interactions between the two Cu(II) centres of the complex.

中文翻译：

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双核桨轮铜 (II) 配合物 [Cu2(L)4(H2O)2]·2H2O [HL=2-(甲氧羰基)苯甲酸)]：晶体学、磁学和理论分析

一种双核桨轮 Cu(II) 配合物 [Cu2(L)4(H2O)2]·2H2O (1) [HL=2-(甲氧基羰基)苯甲酸)] 被结晶并通过光谱和磁性分析和单晶表征X 射线晶体学。单晶 XRD 显示该配合物在三斜 P-1 空间群中结晶，并在每个铜 (II) 原子周围具有方形金字塔环境，Cu…Cu 分子内距离为 2.631 A。非共价 C-Hπp 相互作用产生一维链，从而巩固晶格。这种非共价相互作用通过 Hirshfeld 表面分析在理论上得到验证，而分子对接的理论方法揭示了复合物与 DNA 的结合亲和力，通过复合物中存在的游离酯基团有趣地发生在大沟区域。而且，