A double-armed salamo-type ligand HL and its Cu(Ⅱ) complex have been designed and synthesized. The stoichiometric ratios of the prepared HL and its Cu(Ⅱ) complex were structurally characterized by a variety of analytical and spectroscopic techniques, including elemental analysis, FT-IR, UV–visible, fluorescence spectroscopy, and X-ray crystal diffraction. The results showed that HL is a linear molecule, while the Cu(Ⅱ) complex is a trinuclear structure with three copper atoms exhibiting different coordination modes due to varying coordination cavities and bridging atoms. The quantum chemical parameters and molecular structures of the HL and the Cu(Ⅱ) complex have been theoretically calculated and studied. Using molecular electrostatic potential (MEP) and density functional theory (DFT) calculations to understand the selectivity of the HL and the Cu(Ⅱ) complex chemistry and related reactions. Detailed energy level transitions of the HL and the Cu(Ⅱ) complex can be determined through time-dependent density functional theory (TD-DFT) calculations. In studying the fluorescence properties of liquid and solid states, it was observed that increasing water content leads to the formation of excimer in both the HL and its Cu(Ⅱ) complex, the ligand HL shown good mechanoluminescence, but the Cu(Ⅱ) complex did not. We studied the antimicrobial effectiveness of the HL and the Cu(Ⅱ) complex against E. coli., the Cu(Ⅱ) complex showed higher inhibition of the pathogenic microorganisms.

中文翻译：

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双臂Salamo型配体及其三核Cu(Ⅱ)配合物的晶体结构、理论计算、力致发光特征及抗菌活性


设计并合成了双臂萨拉莫型配体HL及其Cu(Ⅱ)配合物。通过元素分析、FT-IR、紫外-可见光、荧光光谱和X射线晶体衍射等多种分析和光谱技术对制备的HL及其Cu(Ⅱ)配合物的化学计量比进行了结构表征。结果表明，HL是线性分子，而Cu(Ⅱ)配合物是三核结构，三个铜原子由于不同的配位腔和桥原子而表现出不同的配位模式。对HL和Cu(Ⅱ)配合物的量子化学参数和分子结构进行了理论计算和研究。利用分子静电势 (MEP) 和密度泛函理论 (DFT) 计算来了解 HL 和 Cu(II) 配合物化学和相关反应的选择性。 HL和Cu(II)配合物的详细能级跃迁可以通过时间相关密度泛函理论(TD-DFT)计算来确定。在研究液态和固态的荧光性质时，发现随着水含量的增加，HL及其Cu(Ⅱ)配合物均会形成准分子，配体HL表现出良好的机械发光性能，而Cu(Ⅱ)配合物则表现出良好的机械发光性能。没有。我们研究了HL和Cu(Ⅱ)配合物对大肠杆菌的抗菌效果，Cu(Ⅱ)配合物对病原微生物表现出较高的抑制作用。