Modelling, structural, thermal, optical and vibrational studies of a new organic–inorganic hybrid material (C$_5$H$_{16}$N$_2$)Cd$_{1.5}$Cl$_5$

[摘要] Chemical preparation, theoretical calculations, X-ray single-crystal diffraction, thermal analysis, electrochemical measurements, IR, Raman and UV spectroscopic investigations of a novel organic–inorganic hybridmaterial (C$_5$H$_{16}$N$_2$)Cd$_{1.5}$Cl$_5$ are described. The structure provides a new interesting example of infinite inorganic chains of [Cd$_{1.5}$Cl$_5$]$^{2n}_n$− following the a crystallographic direction. The [Cd$_{1.5}$Cl$_5$]$^{2−}$ anions are interconnected by N–H$\cdots$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 anhydrouscharacter of the compound.

[学科分类] 材料工程

[关键词] Crystal structure;vibrational spectroscopy;DFT calculations;thermal analysis (TG–DTA).