A novel copper complex [CuL(bipy)(H2O)]·H2O was synthesized by solvothermal reaction and its crystal structure was determined by single-crystal X-ray diffraction technique. (HL = 3-hydroxy-2-methylquinoline4-carboxylic acid; bipy = 2,2′-bipyrdine) The title complex (1) crystallizes in the orthorhombic system of the Pbca space group, and exists as an isolated mononuclear structure. The intermolecular hydrogen bonds and the strong π···π stacking interactions yield a three-dimensional (3-D) supramolecular network. Solid-state photoluminescence spectrum uncovers that it shows an emission in the pale blue region of the light spectrum. It has remarkable CIE (Commission Internationale de I’Éclairage) chromaticity coordinates of (0.2656, 0.3162), so it may be a very promising color lighting and display converter. Time-dependent density functional theory (TDDFT) calculation reveals that this emission is caused by to the ligand-to-ligand charge transfer (LLCT). Solid-state diffuse reflectance data shows that there is a narrow optical band gap of 1.38 eV. Therefore, it could be probably a candidate for narrow band gap semiconductors. A novel copper (II) complex is synthesized via solvothermal reactions, which is characteristic of an isolated structure, at the same time, it displays a wide and intense photoluminescence emission band in the pale blue region and theoretical study reveals that the photoluminescence emission is originated from the ligand-to-ligand charge transfer transition.

中文翻译：

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含有 3-Hydroxy-2-methyl-quinoline-4-carboxylate 的无机-有机杂化单核铜 (II) 配合物的合成、表征、性质和理论计算

通过溶剂热反应合成了一种新型的铜配合物[CuL(bipy)(H2O)]·H2O，并通过单晶X射线衍射技术确定了其晶体结构。(HL = 3-羟基-2-甲基喹啉4-羧酸；bipy = 2,2'-联吡啶) 标题配合物 (1) 在 Pbca 空间群的斜方晶系中结晶，并以孤立的单核结构存在。分子间氢键和强大的 π…π 堆积相互作用产生了一个三维 (3-D) 超分子网络。固态光致发光光谱揭示了它在光谱的淡蓝色区域中显示出发射。它具有非凡的 CIE（Commission Internationale de I'Éclairage）色度坐标（0.2656, 0.3162），因此它可能是一种非常有前途的彩色照明和显示转换器。时间相关密度泛函理论 (TDDFT) 计算表明，这种发射是由配体到配体的电荷转移 (LLCT) 引起的。固态漫反射数据显示存在 1.38 eV 的窄光学带隙。因此，它可能是窄带隙半导体的候选者。通过溶剂热反应合成了一种新型的铜 (II) 配合物，该配合物具有孤立结构的特点，同时在淡蓝色区域显示出宽而强烈的光致发光发射带，理论研究表明光致发光发射起源于从配体到配体的电荷转移转变。固态漫反射数据显示存在 1.38 eV 的窄光学带隙。因此，它可能是窄带隙半导体的候选者。通过溶剂热反应合成了一种新型的铜 (II) 配合物，该配合物具有孤立结构的特点，同时在淡蓝色区域显示出宽而强烈的光致发光发射带，理论研究表明光致发光发射起源于从配体到配体的电荷转移转变。固态漫反射数据显示存在 1.38 eV 的窄光学带隙。因此，它可能是窄带隙半导体的候选者。通过溶剂热反应合成了一种新型的铜 (II) 配合物，该配合物具有孤立结构的特点，同时在淡蓝色区域显示出宽而强烈的光致发光发射带，理论研究表明光致发光发射起源于从配体到配体的电荷转移转变。