title: Crystal structure, vibrational studies, optical properties and DFT calculations of 2-amino-5-diethyl-aminopentanium tetrachlorocadmate (II).
abstract: Single crystals of a new organic-inorganic compound (C9H24N2) CdCl4 were grown by the slow evaporation technique and characterized by X-ray diffraction, infrared absorption Raman spectroscopy scattering, optical absorption, differential scanning calorimetry (DSC) analysis and dielectric measurements. The title compound belongs to the orthorhombic space group Pbca with the following unit cell parameters: a=11.397(7), b=13.843(4), c=22.678(5)Å and Z=8. In crystal structure, the tetrachlorocadmate anion is connected to organic cations through N-H⋯Cl hydrogen bonds. Theoretical calculations were performed using density functional theory (DFT) with the B3LYP/LanL2DZ level of theory for studying the molecular structure and vibrational spectra of the title compound. Good consistency is found between the calculated results and the experimental structure, IR, and Raman spectra. The detailed interpretation of the vibrational modes was carried out on the basis on our DFT calculations as primary source of assignment and by comparison with spectroscopic studies of similar compounds. The optical properties were investigated by optical absorption and show three bands at 300, 329 and 513 nm.
authors.affiliation: Laboratoire des Sciences des Matériaux et d'Environnement, Faculté des Sciences de Sfax, BP 1171, Route de Soukra, 3018 Sfax, Université de Sfax, Tunisia. Electronic address: bakloutiyosra@yahoo.fr.
authors.forename: Yosra
authors.initials: Y
authors.lastname: Baklouti
authors.affiliation: Laboratoire des Sciences des Matériaux et d'Environnement, Faculté des Sciences de Sfax, BP 1171, Route de Soukra, 3018 Sfax, Université de Sfax, Tunisia.
authors.forename: Najla
authors.initials: N
authors.lastname: chaari
authors.affiliation: Laboratoire de Physique Appliquée (LPA), Université de Sfax, Faculté des Sciences, BP 1171, 3018 Sfax, Tunisia.
authors.forename: Habib
authors.initials: H
authors.lastname: Feki
authors.affiliation: Laboratoire de Cristallographie, CNRS, 25 avenue des Martyrs, BP 166, 3804 Grenoble Cedex 9, France.
authors.forename: Nassira
authors.initials: N
authors.lastname: Chniba-Boudjada
authors.affiliation: Laboratoire des Sciences des Matériaux et d'Environnement, Faculté des Sciences de Sfax, BP 1171, Route de Soukra, 3018 Sfax, Université de Sfax, Tunisia.
authors.forename: Fatma
authors.initials: F
authors.lastname: Zouari
mesh_terms: D002152:Calorimetry, Differential Scanning; D003198:Computer Simulation; D056831:Coordination Complexes / Q000737:chemistry*; D018360:Crystallography, X-Ray; D003959:Diamines / Q000737:chemistry*; D004560:Electricity; D006860:Hydrogen Bonding; D008958:Models, Molecular; D055620:Optical Phenomena; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D013696:Temperature; D014732:Vibration
chemical_list: D056831:Coordination Complexes; D003959:Diamines
keywords: DFT calculations; Optical absorption; Tetrachlorocadmate (II); Vibrational study; X-ray diffraction