Structural characterization, thermal studies, vibrational and DFT investigation of the bis(8-hydroxyquinolinium)tetrachlorocadmate(II)

• Published in: Journal of molecular structure Vol. 1083; pp. 168 - 174
• Main Authors: Amamou, W., Elleuch, N., Feki, H., Chniba-boudjada, N., Zouari, F.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 05.03.2015; Elsevier
• Subjects: Anions; Cations; Crystal structure; DFT calculations; Diffraction; Fluorescence; Luminescence; Mathematical analysis; Molecular structure; Physics; Stabilization; Thermal properties; Thermal studies; Vibrational studies; Thermal studies; Vibrational studies; DFT calculations; Luminescence; FVQQDANXWRGGNK-UHFFFAOYSA-L; Crystal structure
• ISSN: 0022-2860; 1872-8014; 0022-2860
• DOI: 10.1016/j.molstruc.2014.11.052

[Display omitted] •(C9H8NO)2CdCl4 crystals have been grown by the slow evaporation technique.•The crystal structure was determined by single-crystal X-ray diffraction method.•Thermal studies of the title compound were analyzed by TGA/DSC.•Vibrational properties were studied by IR and Raman spectroscopy and compared with that of the theoretical spectra. A new organic–inorganic crystal, bis(8-hydroxyquinolinium) tetrachlorocadmate(II) has been synthesized and characterized by thermal analyses (TGA and DSC), FT-IR, Raman, PXRD and fluorescence studies. The single X-ray diffraction studies have revealed that the compound crystallizes in monoclinic C2/c space group with cell parameters a=15.409(4), b=8.391(2), c=16.610(4), β=91.68(5) and Z=4. The atomic arrangement can be described as an alternation of organic and inorganic layers along the a-axis. The crystal packing is governed by the N–H⋯Cl, O–H⋯Cl and non-classical C–H⋯Cl hydrogen bonding interactions between the 8-hydroxyquinolinium cations and the tetrahedral [CdCl4]2− anions, in which they may be effective in the stabilization of the crystal structure. Moreover, the fluorescent properties of the compound have been investigated in the solid state at room temperature. The optimized molecular structure and the vibrational spectra were calculated by the Density Functional Theory (DFT) method using the B3LYP function with the LanL2DZ basis set. Good agreement has been found between the calculated results and the experimental data.