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

IF 4 2区化学 Q2 CHEMISTRY, PHYSICAL Journal of Molecular Structure Pub Date : 2024-11-24 DOI:10.1016/j.molstruc.2024.140903

Mourad Latoui , Hakima Chenafa AitYoucef , Fatiha Benghanem , Lotfi Boudjema , Riadh Bourzami

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Abstract

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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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

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℃。

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来源期刊

Journal of Molecular Structure 化学-物理化学

CiteScore

7.10

自引率

15.80%

发文量

2384

审稿时长

45 days

期刊介绍： The Journal of Molecular Structure is dedicated to the publication of full-length articles and review papers, providing important new structural information on all types of chemical species including: • Stable and unstable molecules in all types of environments (vapour, molecular beam, liquid, solution, liquid crystal, solid state, matrix-isolated, surface-absorbed etc.) • Chemical intermediates • Molecules in excited states • Biological molecules • Polymers. The methods used may include any combination of spectroscopic and non-spectroscopic techniques, for example: • Infrared spectroscopy (mid, far, near) • Raman spectroscopy and non-linear Raman methods (CARS, etc.) • Electronic absorption spectroscopy • Optical rotatory dispersion and circular dichroism • Fluorescence and phosphorescence techniques • Electron spectroscopies (PES, XPS), EXAFS, etc. • Microwave spectroscopy • Electron diffraction • NMR and ESR spectroscopies • Mössbauer spectroscopy • X-ray crystallography • Charge Density Analyses • Computational Studies (supplementing experimental methods) We encourage publications combining theoretical and experimental approaches. The structural insights gained by the studies should be correlated with the properties, activity and/ or reactivity of the molecule under investigation and the relevance of this molecule and its implications should be discussed.