Crystal structure, Hirshfeld surfaces analysis, vibrational spectroscopy, thermal behavior, and DFT study of S-triazine perchlorate

The hybrid material [C 3 H 4 N 3 ]ClO 4 was synthesized at ambient temperature using a slow evaporation method. Single-crystal X-ray diffraction reveal edits monoclinic structure with a P2 1 /n space group. Hirshfeld surface analysis elucidated the intermolecular interactions, highlighting hydrogen bonds between the S-triazine cations and tetrahedral perchlorate (ClO 4 − ) anions. Vibrational modes were investigated using Raman and infrared spectroscopy, providing insights into the compound’s molecular structure. Thermogravimetric analysis assess edits thermal stability, while UV–Vis diffuse reflectance spectroscopy identified a significant absorption band at 304 nm (4.07 eV). Computational studies employing density functional theory (DFT) complemented the experimental findings, corroborating the material’s structural and electronic properties.