Abstract Solvent induced Ni(II) complex was synthesized and crystallized by slow evaporation method. The complex crystals were characterized by FTIR, SEM, EDX and TGA. The molecular structure with slightly distorted octahedral NiO6 polyhedra is revealed by the single crystal X-ray structural analysis. Intermolecular hydrogen bond and short interactions leads to the formation of supramolecular ring motif R22(8) and R(9) which plays a major role in the molecular stability. Hirshfeld surface analysis was carried out to validate the intermolecular interactions and energy framework calculations were estimated the interaction energies and their topologies. The coordinates of solvent induced nickel complex were optimized with density functional theory and the structural parameters were compared with experimental XRD data. Further DNA interaction (salmon sperm DNA) with metal complex was studied using UV–visible spectroscopic method, which is evidenced by the molecular docking studies.

中文翻译：

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4,4,4-Trifluoro-1-(thiophen-2-yl)butane-1,3-dione 镍 (II) 复合物：合成、结构、量子化学和 DNA 结合研究

摘要 采用慢蒸发法合成并结晶了溶剂诱导的Ni(II)配合物。通过FTIR、SEM、EDX和TGA对复杂晶体进行了表征。通过单晶 X 射线结构分析揭示了具有略微扭曲的八面体 NiO6 多面体的分子结构。分子间氢键和短相互作用导致形成超分子环基序 R22(8) 和 R(9)，这在分子稳定性中起主要作用。进行 Hirshfeld 表面分析以验证分子间相互作用和能量框架计算，估计相互作用能量及其拓扑。利用密度泛函理论优化了溶剂诱导镍配合物的坐标，并将结构参数与实验XRD数据进行了比较。