STRUCTURE STUDY, HIRSHFELD SURFACE ANALYSIS, THERMAL, VIBRATIONAL AND DFT INVESTIGATION OF 2,4,6-TRIAMINO-1,3,5-TRIAZIN-1-IUM SELENATE

A novel inorganic-organic hybrid material (C3H8N6)(SeO4) is synthesized by slow evaporation and its crystal structure is determined by single crystal X-ray diffraction. The 2,4,6-triamino-1,3,5-triazin-1-ium selenate compound crystallizes in the monoclinic system with the C2/c space group and the following cell parameters: a = 18.854(3) angstrom, b = 8.755(12) angstrom, c = 13.067(18) angstrom, and beta = 129.344(4)degrees. The structure is characterized by the Hirshfeld surface analysis, solid state C-13 NMR, qualitative EDXS analysis, thermal analysis, and vibrational spectroscopy at room temperature. These tests unveil not only the occurrence and independence of anionic and cationic groups, but also the importance of hydrogen bonds. In addition, theoretical calculations based on the DFT/B3LYP/LanL2DZ method and the time-dependent density functional theory are performed in order to gain more information and help in the examination of overall properties of the title compound.