Experimental, computational, and in silico analysis of (C8H14N2)2[CdCl6] compound

Abstract The crystal structure of a novel compound (C8H14N2)2[CdCl6] denoted (MXDCdCl6) is discussed based on single crystal X-ray diffraction. This compound crystallizes in the triclinic system, with the space group P 1 ¯ and the lattice parameters obtained are a = 7.5482(8)A, b = 8.495(1)A, c = 10.4656(12) A, α = 101.649(3)°, β = 100.006(3)°, γ = 112.971(3)°, V = 580.92(11) A3 and Z = 1. The compound is built up from inorganic layers formed by CdCl64− anions and ammonium groups. The organic entities are located between these layers, and are linked to the anions through N–H⋯Cl and C–H⋯Cl hydrogen bonds generating a three-dimensional network, which stabilizes the crystal packing. The surface mapped over the dnorm support the X-ray structural analysis and highlights the hydrogen bonds as the main intermolecular contacts. An infrared spectrum was registered to reveal the vibrational modes of the various characteristic groups of the title compound. Optical property asserts a noteworthy band gap energy stating the stability of the resulting structure. The non-covalent interactions were studied through AIM and RDG analysis. Subsequently, DFT and TD-DFT calculations were carried out to study the molecular structure, vibrational and electronic properties of the investigated molecule. In silico investigation was performed via molecular docking analysis to explore the anticipated antibacterial activity possessed in the title compound.