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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| Language: | English |
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Elsevier
2025-01-01
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| Series: | Results in Chemistry |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2211715624006787 |
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| author | Chaima Zouari Thameur Dammak Jerome Lhoste Mohamed Boujelbene Mohamed Abdelhedi |
| author_facet | Chaima Zouari Thameur Dammak Jerome Lhoste Mohamed Boujelbene Mohamed Abdelhedi |
| author_sort | Chaima Zouari |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-276572a20a34457fa2acadd217dae771 |
| institution | Kabale University |
| issn | 2211-7156 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Results in Chemistry |
| spelling | doaj-art-276572a20a34457fa2acadd217dae7712025-01-29T05:00:47ZengElsevierResults in Chemistry2211-71562025-01-0113101982Crystal structure, Hirshfeld surfaces analysis, vibrational spectroscopy, thermal behavior, and DFT study of S-triazine perchlorateChaima Zouari0Thameur Dammak1Jerome Lhoste2Mohamed Boujelbene3Mohamed Abdelhedi4Laboratory of Inorganic Chemistry, LR17ES07, Faculty of Sciences of Sfax, University of Sfax, BP 1171, 3000 Sfax, TunisiaApplied Physics Laboratory, LR01ES23, Faculty of Sciences of Sfax, University of Sfax, BP 1171, 3000 Sfax, TunisiaMMM-UMR 6283 CNRS, LUNAM, Faculty of Sciences and Techniques, University of Maine, Avenue Olivier Messiaen, 72085 Le Mans Cedex 9, FranceLaboratory of Physico-Chemistry of Solid State, LR11ES51, Faculty of Sciences of Sfax, University of Sfax, BP 1171, 3000 Sfax, Tunisia; Corresponding author.Laboratory of Inorganic Chemistry, LR17ES07, Faculty of Sciences of Sfax, University of Sfax, BP 1171, 3000 Sfax, TunisiaThe 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.http://www.sciencedirect.com/science/article/pii/S2211715624006787X-ray diffractionThermal analysisVibrational studyHirshfeld surfacesUV–visible absorptionDFT calculations |
| spellingShingle | Chaima Zouari Thameur Dammak Jerome Lhoste Mohamed Boujelbene Mohamed Abdelhedi Crystal structure, Hirshfeld surfaces analysis, vibrational spectroscopy, thermal behavior, and DFT study of S-triazine perchlorate Results in Chemistry X-ray diffraction Thermal analysis Vibrational study Hirshfeld surfaces UV–visible absorption DFT calculations |
| title | Crystal structure, Hirshfeld surfaces analysis, vibrational spectroscopy, thermal behavior, and DFT study of S-triazine perchlorate |
| title_full | Crystal structure, Hirshfeld surfaces analysis, vibrational spectroscopy, thermal behavior, and DFT study of S-triazine perchlorate |
| title_fullStr | Crystal structure, Hirshfeld surfaces analysis, vibrational spectroscopy, thermal behavior, and DFT study of S-triazine perchlorate |
| title_full_unstemmed | Crystal structure, Hirshfeld surfaces analysis, vibrational spectroscopy, thermal behavior, and DFT study of S-triazine perchlorate |
| title_short | Crystal structure, Hirshfeld surfaces analysis, vibrational spectroscopy, thermal behavior, and DFT study of S-triazine perchlorate |
| title_sort | crystal structure hirshfeld surfaces analysis vibrational spectroscopy thermal behavior and dft study of s triazine perchlorate |
| topic | X-ray diffraction Thermal analysis Vibrational study Hirshfeld surfaces UV–visible absorption DFT calculations |
| url | http://www.sciencedirect.com/science/article/pii/S2211715624006787 |
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