title: Crystal structure, vibrational studies, optical properties and DFT calculation of bis 2-aminobenzothiazolium tetrachloridocuprate.
abstract: The zero dimensional organic-inorganic hybrid compound (C7H7N2S)2CuCl4 was synthesized and characterized by X-ray diffraction, infrared absorption, Raman spectroscopy scattering and optical transmission measurements. The title compound crystallizes in the monoclinic system with P21/c space group. The unit cell parameters are a=7.060 (5) Å, b=9.748 (5) Å, c=14.037 (5) Å, β=98.520 (5)° and Z=2. The copper (II) ion has square planar coordination environment and the structure is built up from isolated [CuCl4](2)(-) anion surrounded by organic cations connected together via N-H⋯Cl hydrogen bonding. Room temperature IR and Raman spectra of the title compound were recorded and analyzed. The theoretical geometrical parameters in the ground state have been investigated by density functional theory (DFT) with the B3LYP/LanL2DZ level of theory. The organic-inorganic hybrid crystal thin film can be easily prepared by spin-coating method from the ethanol solution of the (C7H7N2S)2CuCl4 compound and it showed characteristic absorptions of Cu-Cl based layered perovskite centered at 288 and 400 nm.
authors: Laboratoire Physico-Chimie de l'Etat Solide, Département de Chimie, Faculté des Sciences de Sfax, Université de Sfax, B.P. 1171, 3000 Sfax, Tunisia. Electronic address: kessentiniabir@gmail.com.
authors: A
authors: A
authors: Kessentini
authors: Laboratoire Physico-Chimie de l'Etat Solide, Département de Chimie, Faculté des Sciences de Sfax, Université de Sfax, B.P. 1171, 3000 Sfax, Tunisia.
authors: M
authors: M
authors: Belhouchet
authors: Laboratoire de Physique appliquée, Faculté des Sciences de Sfax, Université de Sfax, B.P. 1171, 3000 Sfax, Tunisia.
authors: Y
authors: Y
authors: Abid
authors: Laboratoire de Chimie Théorique (LCT), Université Pierre et Marie Curie, Paris VI, France.
authors: C
authors: C
authors: Minot
authors: Laboratoire Physico-Chimie de l'Etat Solide, Département de Chimie, Faculté des Sciences de Sfax, Université de Sfax, B.P. 1171, 3000 Sfax, Tunisia.
authors: T
authors: T
authors: Mhiri
mesh_terms: D000586:Amination; D052160:Benzothiazoles / Q000737:chemistry*; D002712:Chlorides / Q000737:chemistry; D003300:Copper / Q000737:chemistry*; D018360:Crystallography, X-Ray; D008958:Models, Molecular; D009942:Organometallic Compounds / Q000737:chemistry*; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman
chemical_list: D052160:Benzothiazoles; D002712:Chlorides; D009942:Organometallic Compounds; D003300:Copper
keywords: Optical absorption; Organic–inorganic material; Vibrational studies; X-ray crystal structure