Crystal structure, Hirshfeld surfaces analysis, vibrational spectroscopy, thermal behavior, and DFT study of S-triazine perchlorate
The hybrid material [C3H4N3]ClO4 was synthesized at ambient temperature using a slow evaporation method. Single-crystal X-ray diffraction reveal edits monoclinic structure with a P21/n space group. Hirshfeld surface analysis elucidated the intermolecular interactions, highlighting hydrogen bonds bet...
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| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2025-01-01
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| Series: | Results in Chemistry |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2211715624006787 |
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| Summary: | The hybrid material [C3H4N3]ClO4 was synthesized at ambient temperature using a slow evaporation method. Single-crystal X-ray diffraction reveal edits monoclinic structure with a P21/n space group. Hirshfeld surface analysis elucidated the intermolecular interactions, highlighting hydrogen bonds between the S-triazine cations and tetrahedral perchlorate (ClO4−) 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. |
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| ISSN: | 2211-7156 |