Title : Synthesis, spectroscopic characterization, DFT calculation, of a new hybrid compound (C11H10N)2[ZnCl4]
Abstract:
The crystallization and characterization of a new hybrid compound (C11H10N)2[ZnCl4] by powder and single-crystal X-ray diffraction, thermal analysis DTA-TGA and X-ray micrography and microanalysis (SEM/EDX) are describes. A complete spectroscopic study has been carried out; it was accompanied by a comparative theoretical study, by DFT, carried out with Gaussian 09 software. The molecular unit of the compound is formed of two independent monoprotonated organic cations phenylpyridinium (C11H10N)+ and an anion tetrachlorometallate(II), [ZnCl4]2-. The compound structure can be described as a succession of organic-inorganic layers parallel to the (001) plane. The cohesion and stability of these two materials are ensured by hydrogen bonds of the N-H…Cl type between the organic and inorganic layers as well as by van der Waals bonds. N-H…Cl type hydrogen bonds ensure the junction between the organic and inorganic layers leading to a three-dimensional arrangement 3D. Hirshfeld's three-dimensional surface (3D-HS) and two-dimensional fingerprints (2D-FP) reveal that the structure is dominated by Cl…H/H…Cl, H…H and C…H/H…C contacts.
