Hydrothermal preparation, crystal structure, a series of properties and theoretical calculation of a novel cadmium compound

A novel cadmium compound [CdL(bipy)2]·6H2O was synthesized by hydrothermal method, and its crystal structure was determined by single-crystal X-ray diffraction. The title compound crystallized in the monoclinic system of the C2/c space group, and existed as an isolated monocyte structure. The strong π…π stacking interactions produces one-dimensional (1-D) chains and a three-dimensional (3-D) supramolecular structure is formed by a large number of intermolecular hydrogen bonds . A series of properties of the title compound were tested by solid state photoluminescence, CIE analysis and solid-state diffuse reflectance, and the charge transfer of the title compound was studied by time-dependent density functional theory.采用水热法合成了一种新型镉基配合物[CdL(2,2'-联吡啶(bipy))₂]·6H₂O，并通过单晶X射线衍射法解析了其晶体结构。该标题化合物属单斜晶系、C2/c空间群，以孤立单核结构形式存在。较强的π…π堆积相互作用(π…π stacking interactions)使其形成一维（1-D）链状结构，而大量分子间氢键进一步构筑得到三维（3-D）超分子结构。通过固态光致发光光谱、CIE色度分析及固态漫反射光谱对该化合物的多项性能进行了测试，并采用含时密度泛函理论对其电荷转移过程展开了研究。