{"title":"2,4,6 -三氨基- 1,3,5 -高氯酸三嗪一水合物层状杂化离子材料的结构、振动、光学和热性能的综合探索","authors":"Mourad Latoui , Hakima Chenafa AitYoucef , Fatiha Benghanem , Lotfi Boudjema , Riadh Bourzami","doi":"10.1016/j.molstruc.2024.140903","DOIUrl":null,"url":null,"abstract":"<div><div>New single-crystal hybrid material: 2,4,6-triamino-1,3,5-triazinium perchlorate monohydrate was synthesized and comprehensively characterized. Its structure was affined by single-crystal XRD, revealing P<sub>1</sub><sup>−</sup> triclinic system, cell parameters <em>a</em> = 5.6698(4), <em>b</em> = 7.5566(6), <em>c</em> = 11.9230(9)Å, <em>β</em> = 94.527(3) and filling rate <em>Z</em> = 2. The supramolecular 3D-network was investigated, attributing a layered structure like along z-direction, formed by bi-organic by bi-inorganic supramolecular layers. The Hirshfeld surface analysis was employed to examine the intermolecular interactions, identifying O∙∙∙H/H∙∙∙O and N∙∙∙H/H∙∙∙N contacts as the most prominent, each contributing 66.1 % to the overall interaction profile. The material exhibits transparency in the near-UV and visible regions. The FT-IR spectroscopy was used to analyze vibrational modes, while the TGA/DTG analysis indicates a multi-stage decomposition process, with thermal stability up to 315 °C.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1324 ","pages":"Article 140903"},"PeriodicalIF":4.9000,"publicationDate":"2025-03-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"A comprehensive exploration of the structural, vibrational, optical, and thermal properties of 2, 4, 6-triamino-1, 3, 5-triazinium perchlorate monohydrate layered hybrid ionic material\",\"authors\":\"Mourad Latoui , Hakima Chenafa AitYoucef , Fatiha Benghanem , Lotfi Boudjema , Riadh Bourzami\",\"doi\":\"10.1016/j.molstruc.2024.140903\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>New single-crystal hybrid material: 2,4,6-triamino-1,3,5-triazinium perchlorate monohydrate was synthesized and comprehensively characterized. Its structure was affined by single-crystal XRD, revealing P<sub>1</sub><sup>−</sup> triclinic system, cell parameters <em>a</em> = 5.6698(4), <em>b</em> = 7.5566(6), <em>c</em> = 11.9230(9)Å, <em>β</em> = 94.527(3) and filling rate <em>Z</em> = 2. The supramolecular 3D-network was investigated, attributing a layered structure like along z-direction, formed by bi-organic by bi-inorganic supramolecular layers. The Hirshfeld surface analysis was employed to examine the intermolecular interactions, identifying O∙∙∙H/H∙∙∙O and N∙∙∙H/H∙∙∙N contacts as the most prominent, each contributing 66.1 % to the overall interaction profile. The material exhibits transparency in the near-UV and visible regions. The FT-IR spectroscopy was used to analyze vibrational modes, while the TGA/DTG analysis indicates a multi-stage decomposition process, with thermal stability up to 315 °C.</div></div>\",\"PeriodicalId\":16414,\"journal\":{\"name\":\"Journal of Molecular Structure\",\"volume\":\"1324 \",\"pages\":\"Article 140903\"},\"PeriodicalIF\":4.9000,\"publicationDate\":\"2025-03-05\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Molecular Structure\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0022286024034100\",\"RegionNum\":2,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"2024/11/24 0:00:00\",\"PubModel\":\"Epub\",\"JCR\":\"Q2\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Molecular Structure","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0022286024034100","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2024/11/24 0:00:00","PubModel":"Epub","JCR":"Q2","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
摘要
合成了一种新的单晶杂化材料：2,4,6-三氨基-1,3,5-高氯酸三嗪一水合物，并对其进行了综合表征。通过单晶XRD对其结构进行仿射，得到P1−三斜晶系，晶胞参数a = 5.6698(4), b = 7.5566(6), c = 11.9230(9)Å， β = 94.527(3)，填充率Z = 2。超分子三维网络由双有机和双无机超分子层组成，呈z向层状结构。采用Hirshfeld表面分析来检查分子间的相互作用，确定O∙∙H/H∙∙O和N∙H/H∙∙N接触最为突出，各占总体相互作用概况的66.1%。该材料在近紫外区和可见光区表现出透明。FT-IR光谱分析了其振动模式，而TGA/DTG分析表明其为多阶段分解过程，热稳定性高达315℃。
A comprehensive exploration of the structural, vibrational, optical, and thermal properties of 2, 4, 6-triamino-1, 3, 5-triazinium perchlorate monohydrate layered hybrid ionic material
New single-crystal hybrid material: 2,4,6-triamino-1,3,5-triazinium perchlorate monohydrate was synthesized and comprehensively characterized. Its structure was affined by single-crystal XRD, revealing P1− triclinic system, cell parameters a = 5.6698(4), b = 7.5566(6), c = 11.9230(9)Å, β = 94.527(3) and filling rate Z = 2. The supramolecular 3D-network was investigated, attributing a layered structure like along z-direction, formed by bi-organic by bi-inorganic supramolecular layers. The Hirshfeld surface analysis was employed to examine the intermolecular interactions, identifying O∙∙∙H/H∙∙∙O and N∙∙∙H/H∙∙∙N contacts as the most prominent, each contributing 66.1 % to the overall interaction profile. The material exhibits transparency in the near-UV and visible regions. The FT-IR spectroscopy was used to analyze vibrational modes, while the TGA/DTG analysis indicates a multi-stage decomposition process, with thermal stability up to 315 °C.
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