Modelling, structural, thermal, optical and vibrational studies of a new organic-inorganic hybrid material (C5H16N2)Cd1.5Cl5

Abstract

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)Cd1.5Cl5 are described. The structure provides a new interesting example of infinite inorganic chains of [Cd1.5Cl5]2nn- following the a crystallographic direction. The [Cd1.5Cl5]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.