The p-xylylenediaminium bis(nitrate) compound have been synthesized and then, it was characterized by using Fourier Transform infrared (FT-IR) in the solid phase and, by using the Ultraviolet-Visible (UV-Visible) and Hydrogen and Carbon Nuclear Magnetic Resonance (1 Hand 13 C-NMR) spectra in aqueous solution and in dimethylsulfoxide solvent. In this work, two monodentate and bidentate coordination modes were considered for the nitrate ligands in both media in order to study the structural and vibrational properties of that salt. Hence, the natural bond orbital (NBO), atoms in molecules (AIM), Merz-Kollman (MK) charges, molecular electrostatic potentials (MEP) and frontier orbitals studies were performed for p-xylylenediaminium bis(nitrate) and their cation and anion species taking into account for the salt those two coordination modes for the nitrate ligands. The intermolecular interactions of this salt were also evaluated by Hirshfeld surface analysis. The B3LYP calculations performed by using the hybrid method and the 6-311G* and 6-311++G** basis sets generate monodentate and bidentate structures with C i and C 2 symmetries, respectively. The force fields and the force constants values for these two structures were also computed and their complete vibrational assignments were performed by using those both levels of theory. The strong band at 1536 cm-1 , the bands between 2754 and 2547 cm-1 and the bands between 1779 and 1704 cm-1 support clearly the presence of the dimeric species while the IR bands at 1986/1856 cm-1 could justify the presence of the bidentate species in the solid phase.

The crystal structure of a novel compound (C 8 H 14 N 2 ) 2 [CdCl 6 ] denoted (MXDCdCl 6 ) is discussed based on single crystal X-ray diffraction. This compound crystallizes in the triclinic system, with the space group P and the lattice parameters obtained are a = 7.5482( 8)Å, b = 8.495(1)Å, c = 10.4656(12) Å, α = 101.649(3)°, β=100.006(3)°, γ =112.971(3)°, V= 580.92(11) Å 3 and Z = 1. The compound is built up from inorganic layers formed by CdCl 6 4anions 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 d norm 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.

The present work undertakes the study of a new hybrid material C 6 H 16 N 2 (NO 3 ) 2 symbolized as follows 1EPBN (1-Ethylpiperazine-1,4-diium Bis(Nitrate)), a synergy between the two experimental and theoretical approach allows us to characterize and evaluate our crystal. 1EPBN has been successfully synthesized at room temperature by slow evaporation and crystallized to the orthorhombic system with space group Pnma with a following lattice parameters are 12.158(2) Å, 6.5939(9) Å, 13.058(2) Å, V = 1046.8(3) Å 3 and Z = 4. The diprotonated 1-ethylpiperazine molecules are linked to the nitrate anions by multiple bifurcated and non-bifurcated N-H…(O,O) and weak C-H…O hydrogen bonds forming R 1 4 (4), R 2 1 (5), R 2 1 (6) and R 4 2 (10) motifs. The hydrogen bonding network is confirmed by the great contribution of O...H / H...O contacts (63.2%) on the Hirshfeld surface. Topological analysis such as atom in molecule (AIM), reduced density gradient (RDG) natural bond orbital (NBO), molecular electrostatic potential (MEP) and Mulliken charges have been used to evaluate in detail the intermolecular interactions, especially the hydrogen bonds. The HOMO and LUMO energies and other calculated quantum parameters reveal the hardness and the great stability of the material. Molecular docking analysis reveals that 1EPBN might display the inhibitory activity against coronavirus proteins (COVID-19 and SARS-CoV2).

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