Synthesis, Infra-red, Raman, NMR and structural characterization by X-ray Diffraction of [C12H17N2]2CdCl4 and [C6H10N2]2Cd3Cl10 compounds

The synthesis, infra-red, Raman and NMR spectra and crystal structure of 2, 4, 4- trimethyl-4, 5- dihydro-3H-benzo[b] [1, 4] diazepin-1-ium tetrachlorocadmate, [C12H17N2]2CdCl4 and benzene-1,2-diaminium decachlorotricadmate(II) [C6H10N2]2Cd3Cl10 are reported. The [C12H17N2]2CdCl4 compound crystallizes in the triclinic system (P-1 space group) with Z = 2 and the following unit cell dimensions: a = 9.6653(8) angstrom, b = 9.9081(9) angstrom, c = 15.3737(2) angstrom, alpha = 79.486(1)degrees, beta = 88.610(8)degrees and gamma = 77.550(7)degrees. The structure was solved by using 4439 independent reflections down to R value of 0.029. In crystal structure, the tetrachlorocadmiate anion is connected to two organic cations through N-H...Cl hydrogen bonds and Van Der Waals interaction as to build cation-anion-cation cohesion. The [C6H10N2]2Cd3Cl10 crystallizes in the triclinic system (P-1 space group). The unit cell dimensions are a = 6.826 (5)angstrom, b = 9.861 (7)angstrom, c = 10.344 (3)angstrom, alpha = 103.50 (1)degrees, beta = 96.34 (4)degrees and gamma = 109.45 (3)degrees, Z=2. The final R value is 0.053 (Rw=0.128). Its crystal structure consists of organic cations and polymeric chains of [Cd3Cl10]4- anions running along the [011] direction, In The [C6H10N2]2Cd3Cl10 compounds hydrogen bond interactions between the inorganic chains and the organic cations, contribute to the crystal packing. PACS Codes: 61.10.Nz, 61.18.Fs, 78.30.-jComment: 19 pages, 10 figure

The C6H4(NH3)2(NO3)2 assembly investigations: Crystal structure, optical properties and impedance spectroscopy, electrical relaxation with Ac conductivity studies

International audienceThe assembly involving ([C6H4(NH3)2]2+/(NO3)–) hybrid as building units has been conceived to carefully produce hybrid-supramlecules with H- bonded nitrogen, which is expected to replace conventional optical materials. Successfully obtained, a new hybrid compound, C6H4(NH3)2(NO3)2 by hydrothermal methods and characterized using single-crystal X-ray diffraction method, Hirshfeld surface analysis, IR / CP MAS- NMR spectroscopy and UV–vis spectrophotometry. Electrical properties and ac conductivity of the title compound has been reported in the temperature and frequency range from 303 to 413 K and 1–106 Hz, respectively. The impedance and electrical modulus spectral data and the frequency and temperature correlation analysis of the Nyquist plots has shown that the grains and grain boundaries contribute to the electrical properties of the prepared materials.The single crystals were obtained by a hydrothermal method. It was found to crystallize in the monoclinic system P21/c with the following lattice parameters: a = 12.6966(17) Å; b = 7.9444(11) Å c = 10.3904(14) Å; β = 105.68(0) and Z = 4. The structural analysis shows that the presence of a layer arrangement perpendicular to the c-axis: planes of [C6H4(NH3)2]2+ cations alternated with planes of two anionic group (NO3)– anions. The cohesion of the molecular arrangement is ensured by hydrogen bonding C–H…O and N– H…O. Hirshfeld Surface analysis of intermolecular interactions confirmed that the hydrogen bonds: C/H, H/C, H/O/H/O and H/H contacts, play a dominant role in the crystal structure of the investigated compounds. Infrared and MAS NMR spectroscopic measurements were carried out to confirm the results obtained by X-ray diffraction. In optical studies, data analysis revealed the existence of optical direct with the band gap energy equal to 5.03 eV.The ac electrical conductivity is investigated at the frequency and temperature. The two semicircles observed in the complex impedance clearly show the contribution of the grain interior and grain boundaries to the electrical response of the material. The equivalent circuit based on the Z-View-software is proposed and the conduction mechanisms are determined. Dielectric data are analyzed using complex electrical modulus M* at various temperatures. The variation of the dielectric parameters (ε’’) is found .Moreover, the temperature dependence study of frequency exponent n (T) is investigated to explain the conduction mechanism in the different range of temperature and frequenc

Raman study of order-disorder phase transition in [(C3H7)4N]3Bi3Cl12 compound

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Structural Characterization and Infrared and Electrical Properties of the New Inorganic-Organic Hybrid Compound

New inorganic-organic hybrid [(C3H7)4N]2Hg2Cl6 compound was obtained and characterised by single-crystal X-ray diffraction, infrared, and impedance spectroscopy. The latter crystallizes in the monoclinic system (space group C 2/c, ) with the following unit cell dimensions: (1) Å, (6) Å, (2) Å, and (2). Besides, its structure was solved using 84860 independent reflections leading to . Electrical properties of the material were studied using impedance spectroscopic technique at different temperatures in the frequency range of 209 Hz to 5 MHz. Detailed analysis of the impedance spectrum suggested that the electrical properties of the material are strongly temperature-dependent. The Nyquist plots clearly showed the presence of bulk and grain boundary effect in the compound

Raman scattering and alternative current conduction mechanism of the high-temperature phase transition in [(C 4 H 9 ) 4 N] 3 Bi 2 Cl 9

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Ionic organic-inorganic (C6H10N2) (Hg2Cl5)2·3H2O compound Structural study, hirshfeld surface, thermal behavior and spectroscopic studies

International audienceA novel organic-inorganic hybrid material (C6H10N2)(Hg2Cl5)2·3H2O has been prepared under hydrothermal conditions. It is characterized by single crystal X-ray diffraction, thermal analysis and spectroscopy measurements (IR, Raman and NMR). The structural analysis revealed that this material crystallizes in the monoclinic system (C 2/c space group) with the following unit cell parameters a = 19.6830(15) Å b = 18.1870(15) Å c = 6.8567(6) Å β = 93.224(3) ° and Z = 4. According to the data collected at 150(2) K, the refinement converged to R = 0.0296. The atomic arrangement can be described as an alternation of cationic [C6H10N2]2+.H2O and anionic [Hg2Cl5]- layers along the c axis. In fact, a three-dimensional cohesion, which leads to these peridinium complexes, involves (N–H***Cl) (N–H***O) (O–H***O) and π–π interactions. Furthermore the FT-IR, Raman and NMR-MAS confirm the presence of organic and inorganic entities. Finally, the differential scanning calorimetry revealed several endothermic peaks

Structural, morphological and electrical properties of Cu2ZnSn1-xSixS4 (x = 0.8, x = 1) for solar-cells applications

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Crystal structure, Hirshfeld surface analysis, Thermal study and Conduction mechanism of [(C 4 H 9 ) 4 P] 3 Bi 2 Cl 9 compound

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