Two New Coordination Compounds Based on Polymeric, [CdCl3O] n n− Chains or [Cd2.5Cl7O2] n 2n− Layers: Synthesis, Crystal Structures, Physico-Chemical Properties and Theoretical Calculations

Abstract

Two novel organic–inorganic hybrid compounds, [EtaH]2Cd2.5Cl7·H2H2O (1) and [tEtaH]CdCl3 (2) (Eta = ethanolamine, tEta = triethanolamine) were obtained by the synthetic reactions in aqueous solutions and characterized by X-ray diffraction, thermal analysis, electrochemical measurements, IR, Raman and UV–Vis spectroscopies. The crystallographic study revealed that (1) and (2) crystallize, respectively, in the triclinic and monoclinic systems, with P-1 and P2 1 /c space groups. In both compounds, hydrogen bonds and Van Der Waals interactions between the organic cations and the inorganic anions contribute to the stability of the crystal structure. In order to explain the activity of our compounds, we modeled the energy gap from HOMO to LUMO using DFT (B3LYP/LanL2DZ) calculations. The theoretical values of IR and Raman vibrational frequencies were found to be in a good agreement with the experimental results. On the basis of Hirshfeld surfaces computational method and the associated fingerprint plots, the nature of short contacts and their relative contributions to building the solid-state architecture were reported.