Synthesis, X-ray crystal structure, Hirshfeld surface analysis, DFT, AIM, ELF, RDG and molecular docking studies of bis[4-(dimethylamino)pyridinium]di-μ-chlorido-bis[dichloridomercurate(II)]

Bis[4-(dimethylamino)pyridinium]di-mu-chlorido-bis[dichloridomercurate(II)] has been achieved from a mixture of mercury(II) chloride in water with an aqueous HCl solution containing 4-dimethylaminopyridine by the slow evaporation technique. The structure of this compound has been determined by single-crystal X-ray diffraction. This compound crystallizes in the triclinic space group P1 over bar with the following lattice parameters: a = 7.5505(7) angstrom, b = 11.8684(12), c = 13.4777(12) angstrom, alpha = 82.836(3), beta = 76.516(3), gamma = 76.355(3) angstrom, Z = 2 and V = 1138.22(19) angstrom(3). The structure of the compound can be described as organic-inorganic layers stacked along the b and c-axes which are connected by weak N-H center dot center dot center dot Cl and C-H center dot center dot center dot Cl hydrogen bonds forming a three-dimensional network. The IR spectra confirmed the presence of organic cations and the thermal stability of the compound was measured by thermal analysis DSC/TG. Hirshfeld surface analysis and the associated two-dimensional fingerprint plots were used to explore and quantify the intermolecular interactions in the crystal. The geometrical optimization, electronic, topological and biological properties of the compound were theoretically studied using DFT. The HOMO/LUMO analysis was used to determine the charge transfer within the structure. Good consistency was found between the calculated results and the experimental structure and IR spectra. Furthermore, thermodynamic functions for the compound revealed significant evolution with temperature and the potential biological activities were investigated by using molecular docking analysis.