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

作者：Soudani S; Jeanneau E; Jelsch C; Lefebvre F; Ben Nasr C^*

来源：Solid State Sciences, 2016, 57: 49-55.

DOI：10.1016/j.solidstatesciences.2016.05.004

• Hirshfeld surface
• Enrichment ratio
• Quantum
• DFT
• DSC

A novel organic inorganic hybrid material, C6H15N2CdCl3 center dot H2O, was synthesized, and its structure was determined at room temperature in the monoclinic space group P2(1)/n with the following parameters: a = 103829 (17), b = 7.7459 (12), c = 14.905 (2) angstrom, beta = 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 O-H center dot center dot center dot Cl hydrogen bonds to form layers parallel to the (b, a + c) plane. The crystal structure was stabilized by an extensive network of N-H center dot center dot center dot Cl, O-H center dot center dot center dot Cl and N-H center dot center dot center dot O hydrogen bonds. The differential scanning calorimetry (DSC) reveals that the title compound is stable until 101.6 degrees 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 Fr-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.

• 出版日期2016-7