Structural, vibrational and optical properties of a new self assembled organic–inorganic crystal (C4H7N2) [CdCl3(H2O)

Abstract

The present paper reports the synthesis of a single crystal of a new organic–inorganic hybrid compound, with the formula (C4H7N2) [CdCl3(H2O)], by slow evaporation method at room temperature. It was characterized by single crystal X-ray diffraction, X-ray powder, Hirshfeld surface, spectroscopy measurement, thermal study and photoluminescence properties. A preliminary single crystal X-ray diffraction structural analysis revealed that it crystallized in the monoclinic system (space group P21/c) with the following unit cell parameters: a = 9.02786 (19) A, b = 14.8876 (3) A, c = 7.4510 (1) A, β = 94.1212 (17)° with Z = 4. The refinement converged to R = 0.038 and ωR = 0.097. Its atomic arrangement can be described as an alternation of organic and inorganic layers along the a-axis. The crystal packing was governed by the N–H···Cl and O–H···Cl hydrogen bonding interaction between the 2 methyl imidazolium cations, the [CdCl3(H2O)n−]n anions and π–π stacking interactions in which they may be effective in the stabilization of the crystal structure. The Hirshfeld surface analysis was conducted to investigate intermolecular interactions and associated 2D fingerprint plots, revealing the relative contribution of these interactions in the crystal structure quantitatively. Furthermore, the room temperature infrared spectrum of the title compound was recorded and analyzed on the basis of data found in the literature. Besides, the thermal analysis studies were performed, but no phase transition was found in the temperature range between 400 and 700 K. The optical and photoluminescence properties of the compound were investigated in the solid state at room temperature and exhibited two bands at 320 and 340 nm and a strong fluorescence at 570 nm. Finally, the dielectric properties were carried out in order to characterize the complex.