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

Abstract

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.

Keywords:

• Cadmium
• crystal structure
• semiconductor
• photoluminescence
• TDDFT

Additional information

Funding

The work was supported by the National Natural Science of Foundation of China (No.51363009, 1965015), Natural Science Foundation of Jiangxi Province of China(20181BAB206028), Jiangxi Province Department of Education’s Item of Science and Technology & Higher Education and Teaching Reform (GJJ190550, GJJ160732, JXJG-17-9-14), Doctoral Research Startup Foundation and Natural Science Foundation Project of Jinggangshan University (JZB1905).