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 <i>C</i>2<i>/c</i> space group, and existed as an isolated monocyte structure. The strong π…π stacking interactions produces one-dimensional (1-<i>D</i>) chains and a three-dimensional (3-<i>D</i>) 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.