Synthesis, crystal structure, vibrational properties and theoretical investigation of (N,N-dimethylbenzylammonium)trichlorocadmate(II)

• A new organic-inorganic hybrid material (C9H14N)CdCl3 crystals were synthesized.
• The crystal X-ray structure has been determined.
• Thermal properties of the crystal were analyzed using ATG and DSC.
• The FT-IR and Raman spectra were recorded and analyzed using DFT calculations.

A novel organic–inorganic hybrid material, (C9H14N)CdCl3, was synthesized, and its structure was determined at room temperature in the non-centrosymmetric monoclinic space group Cc with the following parameters: a = 13.780(5) Å, b = 14.935(5) Å, c = 6.768(5) Å, β = 112.71(4)°, and Z = 4. Its structure contained (N,N-dimethylbenzylammonium) cations and one-dimensional polymeric chains of [CdCl3-]n consisting of a face-shared CdCl6 distorted octahedral. The crystal structure was stabilized by an extensive network of NH⋯Cl hydrogen bonds between the cation and the anionic chains. The differential scanning calorimetry (DSC) of the title compound revealed an endothermic transition at 429 K.The optimized geometric parameters, normal mode frequencies, and corresponding vibrational assignments of the present compound were theoretically examined by the DFT/B3LYP method with the Lanl2dz basis set. The FT-Raman and FT-IR spectra of the polycrystalline samples were examined and compared to those of the calculated spectra. The calculated results showed that the optimized geometry could well reproduce the crystal structure and that the theoretical vibrational frequency values were in good agreement with their experimental counterparts.

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