Synthesis, characterization, DFT calculations, electric and dielectric properties of (C6H10(NH3)2) CdCl4 H2O organic-inorganic hybrid compound

Single crystals of a new organic-inorganic material (C6H10(NH3)2) CdCl4·H2O, were grown through a slow evaporation at room temperature and were characterized using X-ray diffraction, FT–IR, FT–Raman, UV–Vis and impedance spectroscopy analyses. This compound crystallizes in the monoclinic system (P21/c space group). The [CdCl4]2- anions form an infinite sheet of octahedrons and diprotonated (C6H10(NH3)2)2+ cations that are arranged in an opposite way. The crystal pattern is stabilized by 2D network via non-covalent N–H⋯Cl, N–H⋯O and O–H⋯Cl interactions. The density functional theory DFT was applied to investigate molecular structure and vibrational modes. The calculations were performed by using B3LYP functional method combined with LanL2DZ basis set. The optimized structure and the vibrational spectra are in good agreement with the experimental measurements. The topological atom-in-molecules (AIM) and the Hirshfeld Surface (HS) analyses were carried out to investigate quantitatively the intermolecular contacts in crystal packing in a visual manner. The optical properties were investigated by optical absorption explains the eventual charge transfer interactions that take place within the molecules. Finally the electrical and the dielectric properties of this compound were investigated by means of impedance spectroscopy measurements over a wide range of frequencies and temperatures, 209 Hz–5 MHz and 300–393 K, respectively. Nyquist plots reveal a non-Debye type relaxation process and confirmed that the complex impedance curves of the title compound obeyed the Cole–Cole formalism. Furthermore, The AC conductivity behavior of the compound has been analyzed by the Jonscher's universal power law.