title: Crystal structure, vibrational spectra and non-linear optical properties of diethylenetriammonium hexabromobismuthate: C4H16N3BiBr6.
abstract: A new organic-inorganic material, diethylenetriammonium hexabromobismuthate (C4H16N3)BiBr6, was synthesized and characterized by X-ray diffraction, infrared absorption, Raman spectroscopy scattering and optical absorption. The crystal lattice is composed of discrete [BiBr6] anions surrounded by diethylenetriammonium cations. The title compound crystallizes in the non-centro-symmetric space group P212121 of orthorhombic system. Theoretical calculations were performed using density functional theory (DFT) at B3LYP/LanL2DZ level of theory for studying the molecular structure, vibrational spectra and non-linear optical (NLO) properties of the investigated molecule in the ground state. Good consistency is found between the calculated results and the experimental structure, IR, and Raman spectra. The results also show that the title compound might have important NLO behavior and can be a potential new nonlinear optical (NLO) material of interest.
authors.affiliation: Laboratoire de Physique Appliquée (LPA), Université de Sfax, Faculté des Sciences, BP.1171, 3000 Sfax, Tunisia. Electronic address: hajerdm@gmail.com.
authors.forename: Hajer
authors.initials: H
authors.lastname: Dammak
authors.affiliation: Laboratoire de Physique Appliquée (LPA), Université de Sfax, Faculté des Sciences, BP.1171, 3000 Sfax, Tunisia.
authors.forename: Habib
authors.initials: H
authors.lastname: Feki
authors.affiliation: Laboratoire des Matériaux et de Cristallochimie, Institut préparatoire des études ingénieurs de Nabeul, 800, Mrezga, Nabeul, Tunisia.
authors.forename: Habib
authors.initials: H
authors.lastname: Boughzala
authors.affiliation: Laboratoire de Physique Appliquée (LPA), Université de Sfax, Faculté des Sciences, BP.1171, 3000 Sfax, Tunisia.
authors.forename: Younes
authors.initials: Y
authors.lastname: Abid
mesh_terms: D064751:Ammonium Compounds / Q000737:chemistry*; D001729:Bismuth / Q000737:chemistry*; D003460:Crystallization; D018360:Crystallography, X-Ray; D054879:Halogenation; D008958:Models, Molecular; D017711:Nonlinear Dynamics; D009942:Organometallic Compounds / Q000737:chemistry*; D011789:Quantum Theory; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman
chemical_list: D064751:Ammonium Compounds; D009942:Organometallic Compounds; D001729:Bismuth
keywords: Absorption; DFT; Organic–inorganic; Zero-dimensional quantum dots