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.

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This paper deals with the crystal structure of two new non-centrosymmetric hybrid compounds obtained from an aqueous solution by slow evaporation method and characterized by various techniques mainly single-crystal X-ray diffraction. In the atomic arrangement of 2methylbenzylammonium chloride (1) the organic cations and the chloride anions are linked to each other via N-H…Cl hydrogen bonds, organic cations in zigzag distribution along b-axis in z = 0 and z = ½, are also close enough to enable a C-H…π interaction to occur. In 3methylbenzylammonium chloride (2), the organic cations are linked together by C-H…π interactions and through N-H…Cl and C-H…Cl hydrogen bonds to form a two-dimensional network. To support experimental results, DFT calculations have been accomplished via the B3LYP method and 6-311++G(d,p) basis set on molecular geometry, vibrational and electronic properties. The non-covalent interactions were studied quantitatively using the Hirshfeld surfaces (HS) associated with 2D fingerprint plots. The NLO properties have been also investigated by DFT and compared to the urea reference.