Abstract A novel Cu(II) compound [CuL 2 ]·2H 2 O was synthesized by hydrothermal methods, and its crystal structure was determined by single-crystal X-ray diffraction. The title compound crystallized in the monoclinic space group P 2 1 /c as an isolated monocyte structure. The strong π…π stacking and hydrogen bonding interactions produce one-dimensional (1D) chains. A series of properties of the title compound were tested by solid state photoluminescence, CIE analysis and solid-state diffuse reflectance. The results show that the compound is a blue light emitter, CIE (0.1291, 0.0783) and has an energy bandwidth of 1.65 eV. Time-dependent density functional theory (TDDFT) calculation results show that the emission of the compound can be attributed to charge transfer from metal to ligand and ligand to ligand (MLCT and LLCT). Graphic Abstract A novel Cu (II) complex is synthesized via hydrothermal preparation, which is characteristic of an isolated structure, at the same time, it displays a narrow and intense photoluminescence emission band in the blue region and theoretical study reveals that the photoluminescence emission is originated from the metal-to-ligand and ligand-to-ligand charge transfer transition.

中文翻译：

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Cu(II)配合物的水热制备、晶体结构、光物理性质和理论计算

摘要 采用水热法合成了新型Cu(II)化合物[CuL 2 ]·2H 2 O，并通过单晶X射线衍射确定了其晶体结构。标题化合物在单斜空间群P 2 1 /c 中结晶为分离的单核细胞结构。强 π…π 堆积和氢键相互作用产生一维 (1D) 链。通过固态光致发光、CIE分析和固态漫反射测试了标题化合物的一系列性质。结果表明，该化合物是蓝光发射体，CIE (0.1291, 0.0783)，能量带宽为 1.65 eV。瞬态密度泛函理论 (TDDFT) 计算结果表明，化合物的发射可归因于从金属到配体和配体到配体的电荷转移（MLCT 和 LLCT）。