LAUSR

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.