Citation: Chihaoui Nejla, Hamdi Besma, Zouari Ridha. Structural elucidation, theoretical investigation using DFT calculations, thermal and dielectric analyses of new zinc (Ⅱ) based inorganic-organic hybrid[J]. Chinese Chemical Letters, ;2017, 28(3): 642-650. doi: 10.1016/j.cclet.2016.10.002 shu

Structural elucidation, theoretical investigation using DFT calculations, thermal and dielectric analyses of new zinc (Ⅱ) based inorganic-organic hybrid

Faculty of Sciences of Sfax, Laboratory of Materials Science and Environment, Department of Chemistry, University of Sfax, BPN1171, 3000 Sfax, Tunisia

Corresponding author: Chihaoui Nejla, nchihawi@gmail.com
Received Date: 5 July 2016
Revised Date: 21 September 2016
Accepted Date: 27 September 2016
Available Online: 29 March 2016

Figures(8)

A novel interesting d¹⁰ metal hybrid, [1, 2-C₆H₁₀(NH₃)₂]ZnCl₄; 1, 2-diammoniumcyclohexane tetrachlorozincate (Ⅱ) was grown, structurally characterized and their vibrational as well as thermal and dielectric proprieties were studied. A preliminary single crystal X-ray diffraction structural analysis has revealed that the latter crystallizes in the monoclinic system (space group C2/c). Its unit cell dimensions are a=32.394(9) Å, b=12.217(4) Å, c=10.175(3) Å, β=97.852(13)° with Z=12 and the refinement converged to R=0.034 and ωR=0.065. Hirshfeld surface analyses, especially d_norm surface and fingerprint plots were used for decoding intermolecular interactions in the crystal network. 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 thermal and dielectric analyses suggested the presence of ferroelectric phase transition at 314 K.
- d¹⁰ metal hybrid,
- Chlorozincate (Ⅱ),
- Crystal structure,
- DFT/B3LYP/LanL2DZ,
- FT-IR,
- Raman scattering,
- Dielectric analyses
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