Abstract A Cu(II) complex based on a pyrazolone derivative, 2-hydroxy-N′-((1-(4-methoxyphenyl)-3methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl)(phenyl)methylene)benzohydrazide (H2L), has been prepared. IR spectra, UV-vis spectra, elemental analysis and single-crystal X-ray diffraction indicate that the Cu(II) complex was mononuclear with the chemical composition of [Cu(HL)Cl]·CH3OH. The Cu(II) compound presented herein exhibits interesting supramolecular characteristics and a novel 3D supramolecular architecture resulted due to the appropriate synergy of multiple intermolecular hydrogen bonds. The interaction of the Cu(II) complex with calf-thymus DNA was investigated by electronic absorption titration as well as EB-DNA competition experiment, and the results indicate that the Cu(II) compound which has a strong affinity for binding DNA is combined with DNA in an embedded manner. Furthermore, Time-Dependent Density Functional Theory calculations (TD-DFT) have been performed on optimized geometries for a better understanding of the electronic transitions in the UV-vis spectra of H2L and Cu(II) complex.

中文翻译：

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基于吡唑啉酮衍生物的 Cu(II) 复合物的合成、结构、DNA 结合和 DFT 研究

摘要 基于吡唑啉酮衍生物的 Cu(II) 配合物，2-羟基-N'-((1-(4-甲氧基苯基)-3methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl) (苯基)亚甲基)苯甲酰肼(H2L)，已制备。红外光谱、紫外-可见光谱、元素分析和单晶X射线衍射表明Cu(II)配合物为单核化合物，化学成分为[Cu(HL)Cl]·CH3OH。由于多个分子间氢键的适当协同作用，本文提出的 Cu(II) 化合物表现出有趣的超分子特征和新型 3D 超分子结构。通过电子吸收滴定和 EB-DNA 竞争实验研究了 Cu(II) 复合物与小牛胸腺 DNA 的相互作用，结果表明，对结合DNA具有强亲和力的Cu(II)化合物以嵌入方式与DNA结合。此外，为了更好地理解 H2L 和 Cu(II) 配合物的 UV-vis 光谱中的电子跃迁，已对优化的几何结构进行了瞬态密度泛函理论计算 (TD-DFT)。