Modelling, structural, thermal, optical and vibrational studies of a new organic–inorganic hybrid material (C₅H₁₆N₂)Cd_1.5Cl₅

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• 作者：MELEK HAJJI ; CHIRAZ KOURAICHI ; TAHA GUERFEL
• 关键词：Crystal structure ; vibrational spectroscopy ; DFT calculations ; thermal analysis (TG–DTA)
• 刊名：Bulletin of Materials Science
• 出版年：2017
• 出版时间：February 2017
• 年：2017
• 卷：40
• 期：1
• 页码：55-66
• 全文大小：
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Materials Science, general; Engineering, general;
• 出版者：Indian Academy of Sciences
• ISSN：0973-7669
• 卷排序：40

文摘

Chemical preparation, theoretical calculations, X-ray single-crystal diffraction, thermal analysis, electrochemical measurements, IR, Raman and UV spectroscopic investigations of a novel organic–inorganic hybrid material (C₅H₁₆N₂)Cd_1.5Cl₅ are described. The structure provides a new interesting example of infinite inorganic chains of [Cd_1.5Cl₅]\(_{\mathbf {n}}^{\boldsymbol {2\mathrm {n}-}}\) following the a crystallographic direction. The [Cd_1.5Cl₅]2− anions are interconnected by N–H ⋯ Cl hydrogen bonds. The Hirshfeld surface and associated fingerprint plots of the compound are presented to explore the nature of intermolecular interactions and their relative contributions in building the solid-state architecture. IR and Raman spectra are reported and discussed on the basis of group theoretical analysis and quantum chemical density functional theory (DFT) calculation. The molecular HOMO–LUMO compositions and their respective energy gaps are also drawn to explain the activity of our compound. Thermal analysis reveals the anhydrous character of the compound.