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Crystal Structure, Vibrational Studies, Optical Properties and TG-DTA Investigations of a New Chlorocadmate Templated by 1-Methylimidazolium

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Chemical Research in Chinese Universities 2016年第2期32卷 253-260页

作者： Melek HAJJI taha guerfel Laboratory of Electrochemistry Materials and Environment Preparatory Institute for Engineering Studies Kairouan University 3100 Kairouan Tunisia

Chemical preparation, X-ray single crystal diffraction, thermal analysis, electrochemical measurements, IR, Raman and UV spectroscopic investigations of a novel organic-inorganic hybrid material（CaH7N2）CdCl3（H2O）（1） were described. 1-Methylimidazolium aquapentachlorocadmate（II） crystallized in the monoclinic system with P2 1/n space group. Its structure provided a new interesting example of infinite inorganic layers of [CdCl3（H2O）]n n- centered by （-101） planes. The [CdCl5（H2O）]- anions were interconnected by O-H...Cl hydrogen bonds. Acidic protons of the chloride group were transferred to the organic molecule, giving the singly-protonated cations. The ability of ions to form a spontaneous three-dimensional structure through O-H…Cl and N-H…Cl hydrogen bonds was fully utilized. These hydrogen bonds induced notable vibrational effects. IR and Raman spectra were reported and discussed on the basis of group theoretical analysis and on quantum chemical density theory（DFT） calculation. The molecular HOMO-LUMO compositions and their respective energy gaps were also drawn to explain the activity of our compound. The role of the intermolecular interaction in this crystal was analyzed. The optical study was also investigated by UV-Vis absorption spectrum. Thermal analysis reveals the hydrous character of the compound. Cyclic voltammetry was studied to evaluate the spectral and structural changes accompanying electron transfer.

关键词： Chlorocadmate(II) X-Ray diffraction Thermal analysis(TG-DTA) Vibrational study Density functional theory calculation Cyclic voltammetry

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Crystal structure, thermal analysis and IR spectroscopic investigation of bis (N-methyl anilinium) sulfate

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Open Journal of Inorganic Chemistry 2011年第3期1卷 47-53页

作者： taha guerfel Amor Jouini 不详

Chemical preparation, X-ray single crystal, thermal analysis and IR spectroscopic investigation of (C7H10N)2 SO4 denoted NMAS are described. The NMAS crystallizes in the triclinic system with P-1 space group. Its unit cell dimensions are a = 9.6150(5) ?, b = 9.9744(3) ?, c = 10.2767(6) ?, α = 68.069(3)°, β = 62.929(2)°, γ = 67.285(3)° with V = 785.72(7) ?3 and Z = 2. The structure has been solved using direct method and refined to a reliability R factor of 3.62%. The NMAS structure is built up from chains containing all the components of the structure and parallel to the b axis, linked via N—H-----···O hydrogen bonds. Stability between successive chains is performed by weak interactions originating from the organic cations.

关键词： Chemical Preparation Crystal Structure Thermal Behavior Organic Sulfate Infrared Spectroscopy

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Crystal Structure and Physicochemical Properties of 2-Diisopropylammonium Ethylammonium Sulfate Dihydrate

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Crystal Structure Theory and Applications 2012年第3期1卷 40-45页

作者： Wafa Amamou taha guerfel Taher Mhiri Laboratoire de Chimie du Solide Université de Monastir Faculté des Sciences de Monastir Monastir Tunisie Laboratoire de l’Etat Solide Université de Sfax Faculté des Sciences de Sfax Sfax Tunisie

A new organic sulfate (C8H22N2)SO42H2O denoted DPAES is obtained by interaction of H2SO4 with the organic molecule 2-[Diisopropylamino] ethylamine. We describe its crystallographic and structural features. DPAES is triclinic, Pī, with the lattice parameters a = 6.8841(2)?, b = 8.4966(2)?, c = 12.0804(3)?, = 81.824(1)o, = 88.007(1)o, = 78.649(1)o, V = 685.72(3)?3, and Z = 2. Its atomic arrangement is described as inorganic chains of SO42- units and water molecules, these chains are interconnected by organic groups so as to build layers parallel to the (001) planes. The IR data of DPAES are reported and discussed according to the theoretical group analysis and by comparison with IR results of similar compounds. The coupled TG-DTA thermal study shows the departure of two water molecule, con- firming the hydrated character of this compound.

关键词： Chemical Preparation Crystal Structure Thermal Behavior Organic Sulfate Infrared and Raman Spectroscopy NMR Spectroscopy

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