Crystal structure, vibrational studies, optical properties and DFT calculations of 2-amino-5-diethyl-aminopentanium tetrachlorocadmate (II)

• The (C9H24N2) CdCl4 crystallizes in the orthorhombic space group Pbca.
• X-ray diffraction, DSC, dielectric measurements, IR and Raman studies were reported.
• The crystal packing is governed by ionic NH⋯Cl hydrogen bonds.
• The optical absorption reveals three bands at 300, 329 and 513 nm.
• The experimental vibrational bands have been discussed and assigned based on DFT calculations.

Single crystals of a new organic–inorganic compound (C9H24N2) CdCl4 were grown by the slow evaporation technique and characterized by X-ray diffraction, infrared absorption Raman spectroscopy scattering, optical absorption, differential scanning calorimetry (DSC) analysis and dielectric measurements. The title compound belongs to the orthorhombic space group Pbca with the following unit cell parameters: a = 11.397(7), b = 13.843(4), c = 22.678(5) Å and Z = 8. In crystal structure, the tetrachlorocadmate anion is connected to organic cations through NH⋯Cl hydrogen bonds. Theoretical calculations were performed using density functional theory (DFT) with the B3LYP/LanL2DZ level of theory for studying the molecular structure and vibrational spectra of the title compound. Good consistency is found between the calculated results and the experimental structure, IR, and Raman spectra. The detailed interpretation of the vibrational modes was carried out on the basis on our DFT calculations as primary source of assignment and by comparison with spectroscopic studies of similar compounds. The optical properties were investigated by optical absorption and show three bands at 300, 329 and 513 nm.

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