A hirshfeld surface analysis, crystal structure and physicochemical characterization of 1-ethylpiperazinium trichlorocadmate(II)

• A new trichloridocadmate compound, C6H15N2CdCl3·H2O, was synthesized.
• The atomic arrangement can be described by one-dimensional polymeric chains of an edge-sharing CdCl5N distorted octahedra.
• The crystal packing is ensured by hydrogen bonds.
• The Hirshfeld surface analysis reveals the percentage of intermolecular contacts of the title compound.
• This material was also investigated by IR, and CP-MAS NMR spectroscopies.

A novel organic–inorganic hybrid material, C6H15N2CdCl3.H2O, was synthesized, and its structure was determined at room temperature in the monoclinic space group P21/n with the following parameters: a = 10.3829 (17), b = 7.7459 (12), c = 14.905 (2) Å, β = 98.801 (15), and Z = 4. Its crystal structure is characterized by one-dimensional polymeric chains of edge-sharing CdCl5N distorted octahedra. These chains are linked to the water molecules via OH … Cl hydrogen bonds to form layers parallel to the (b, a + c) plane. The crystal structure was stabilized by an extensive network of NH … Cl, OH … Cl and NH … O hydrogen bonds. The differential scanning calorimetry (DSC) reveals that the title compound is stable until 101.6 °C.The optimized geometry parameters, normal mode frequencies, and corresponding vibrational assignments of the present compound were theoretically examined by DFT/B3LYP method with the Lanl2dz basis set. The FT-IR spectrum of the polycrystalline sample was examined and compared to the calculated spectrum. 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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