Structural characterization, vibrational spectroscopy accomplished with DFT calculation, thermal and dielectric behaviors in a new organic-inorganic tertrapropylammonium aquapentachlorostannate dihydrate compound - Archive ouverte HAL
Article Dans Une Revue Journal of Alloys and Compounds Année : 2016

Structural characterization, vibrational spectroscopy accomplished with DFT calculation, thermal and dielectric behaviors in a new organic-inorganic tertrapropylammonium aquapentachlorostannate dihydrate compound

Résumé

In this work a novel compound tertrapropylammonium aquapentachlorostannate dihydrate was synthesized and characterized by; single crystal X-ray diffraction, vibrational spectroscopy, differential scanning calorimetric and dielectric measurement. The crystal structure refinement at room temperature reveled that this later belongs to the monoclinic compound with P121/c1 space group with the following unit cell parameters a = 8.2699(3) Å, b = 12.4665(4) Å, c = 22.3341(7) Å and β = 92.94(0)°. The crystal arrangement can be described by stacked organic-inorganic layers in the c direction with two independent water molecules placed between each two layers. The detailed interpretations of the vibrational properties of the studied compound were performed using density functional theory (DFT) with the B3LYP/LanL2DZ basis set, and has enabled us to make the detailed assignments by comparative study of the experimental and calculated Raman and IR spectra. The differential scanning calorimetry (DSC) measurement disclosed two anomalies in the temperature range 356–376 (T1) K and at 393 K (T2) characterized by the dehydration of the sample and probably a reconstruction of a new structure after T2 transition. The temperature dependences of dielectric permittivity show a relaxation process around T2 anomaly indicating the occurrence of the disorder at high temperature. The dependence of the exponent m(T) on temperature, extracted from the straight lines of log(ε″) with log (ω), suggests that the correlated barrier hopping is the appropriate model for the conduction mechanism.
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Dates et versions

hal-01981801 , version 1 (15-01-2019)

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Sondes Hajlaoui, Iskandar Chaabane, Jérôme Lhoste, Alain Bulou, Kamel Guidara. Structural characterization, vibrational spectroscopy accomplished with DFT calculation, thermal and dielectric behaviors in a new organic-inorganic tertrapropylammonium aquapentachlorostannate dihydrate compound. Journal of Alloys and Compounds, 2016, 679, pp.302-315. ⟨10.1016/j.jallcom.2016.04.015⟩. ⟨hal-01981801⟩
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