Empirical, computational studies and non-covalent interactions analysis of a novel salt with cadmium transition metal precursor

Abstract

In this research paper, (C3H5N2)6[CdCl4][CdCl6] was successfully synthesized using a slow evaporation process. The structure was confirmed through single-crystal X-ray crystallography, FT-IR, and thermal analysis. The material was found to crystallize in the tetragonal system (space group I41/a) and the following parameters a = b = 12.0872 (8) Å; c = 24.6985 (16) Å, the crystal packing shows parallel layers of cations and stacks of discrete anions positioned at y = 1/4 and 3/4. The junction between the monoprotonated imidazolium cations and the anions, along with the crystal structure stability, relies on Cl···H−N, and Cl···H−C hydrogen bonds. Computational investigations, conducted using the B3LYP method with 6–311++G(d,p) and LANL2DZ mixed basis set, demonstrated close alignment between the computed and the experimental data, providing insights into the material's geometrical and vibrational properties. The non-covalent interactions were studied through Atoms-In-Molecule (AIM) and Reduced Density Gradient (RDG) analysis and quantitatively using the Hirshfeld surfaces associated with 2D fingerprint plots. Furthermore, thermal stability was assessed through Thermogravimetric and Differential Scanning Calorimetry (TG–DSC) analysis.