Preparation, crystal structure, thermal decomposition, and DFT calculation of a novel 3d infinite structure coordination polymer [Na₂(H₂O)₄(ITDO)₂]_n (ITDO = 2H-imidazo-[4,5-e]-as-1,2,4-triazine-2,7-dihydro-3,6-dione)

The syntheses and characterization of the glycoluril, 1,5-diamino-3,7-dioxo-2,4,6,8-tetraazabicyclo[3.3.0]-octane (1), and a novel 3D infinite structure coordination polymer, [Na₂(H₂O)₄(ITDO)₂]_n (ITDO = 2H-imidazo-[4,5-e]-as-1,2,4-triazine-2,7-dihydro-3,6-dione) (2) are described. Their crystal structures both belong to monoclinic space group P2₁/n. In the structure of 2 sodium is hexacoordinated by two types of both aqua ligands (monodentate and end-on bridge) and ITDO ligand (end-on bridge and end-to-end bridge). The ITDO ligand, which may have a potential application in anti-cancer therapy, is reported for the first time. Thermal analysis of 1 shows only one endo-thermic peak at 184.5 ° C. Thermal analysis of 2 indicates two endothermic processes and three main successive exothermic processes occurred as shown in the DSC curve. The first endothermic peak temperature is 143.4 ° C and the first exothermic peak temperature is 461.7 ° C, which exhibits good thermal stability. Density functional theory calculations were performed for 2, which indicate that 2 is a kind of ionic complex and combined by electrostatic interaction. Moreover, the ITDO ligand is an active group in the chemical reactions of 2.