An original zero-dimensional material: 1, (2-aminoethyl) piperazinuim) tetrabromidomercurate (II) monohydrate, characterization and molecular docking

An original zero-dimensional 1, (2-aminoethyl) piperazinuim) tetrabromidomercurate (II) monohydrate (C 6 H 17 N 3 )[HgBr 4 ].H 2 O monomer has been isolated from the response of mercuric chloride (HgCl 2 ) with the organic base, H 2 O, and HBr under ambient conditions. The crystal system of the complex is orthorhombic, space group P c a 2 1 with the grid parameters a = 16.7471(5) Å, b = 6.7179(2) Å, c = 13.9445(3) Å, α = 90°, β = 90°, γ = 90°, V = 1568.83(7) Å 3 , Z = 4, and R = 0.0415. This work does the symmary and determination of the initial zero-dimensional crystal structure in aqueous media under ambient conditions. IR spectroscopy confirmed the presence of organic cations, and UV spectroscopy was also conducted to identify the complex. Hirshfeld surface analysis and associated two-dimensional fingerprints for the study and quantification of intermolecular interactions in crystal and to determine charge transfer inside the structure, the HOMO/LUMO analysis was purposed. Geometric optimization and electronic, topological, and biological activity were theoretically investigated using DFT, and potential biological activity was investigated using molecular docking analysis.