Synthesis, characterization, and computational survey of a novel material template o-xylylenediamine

A new salt Bis(o-xylylenediammonium) tetrachloride monohydrate, denoted by OXDACl, produces a novel organic–inorganic compound with centrosymmetric property, prepared by slow evaporation technique in an aqueous solution. This one has been assumed a pattern in the orthorhombic Pnma space group, and the following crystallographic parameters obtained are a = 9.0677(9) A, b = 24.282 (2) A, c = 9.4726 (8) A, V = 2085.7 (3)A3 and Z = 4, at 150 K. It is investigated by X-ray diffraction, fluorescence, infrared, and UV–visible spectroscopy. The crystal wrap is endorsed by the O–H···Cl, N–H···Cl hydrogen bond interactions among the organic network and the inorganic one, which stabilize the crystal packing. Besides to get a perception into the attitude of these interconnections, Hirshfeld surfaces analysis have been scrutinized. Computational calculations were performed, employing density functional theory (DFT), and were made by comparison with the experimentally determined structure to examine the molecular structure with geometrical optimization, vibrational, and topological parameters of OXDACl by B3LYP/6–311 +  + G(d,p) basis.