Laboratoire Physico-Chimie de l'Etat Solide, Département de Chimie, Faculté des Sciences de Sfax, Université de Sfax, B.P. 1171, 3000 Sfax, Tunisia.
Laboratoire Physico-Chimie de l'Etat Solide, Département de Chimie, Faculté des Sciences de Sfax, Université de Sfax, B.P. 1171, 3000 Sfax, Tunisia.
Spectrochim Acta A Mol Biomol Spectrosc. 2014 Mar 25;122:476-81. doi: 10.1016/j.saa.2013.11.070. Epub 2013 Nov 22.
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(-) 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.
零维有机-无机杂化化合物 (C7H7N2S)2CuCl4 通过 X 射线衍射、红外吸收、拉曼光谱散射和光传输测量进行了合成和表征。标题化合物在单斜晶系中结晶，属于 P21/c 空间群。晶胞参数为 a=7.060 (5) Å, b=9.748 (5) Å, c=14.037 (5) Å, β=98.520 (5)° 和 Z=2。铜（II）离子具有平面正方形配位环境，结构由孤立的 CuCl4(-)阴离子组成，阴离子被通过 N-H⋯Cl 氢键连接的有机阳离子包围。记录并分析了标题化合物在室温下的红外和拉曼光谱。通过密度泛函理论 (DFT) 与 B3LYP/LanL2DZ 理论水平，研究了基态的理论几何参数。通过旋涂法很容易从 (C7H7N2S)2CuCl4 化合物的乙醇溶液中制备出有机-无机杂化晶体薄膜，它显示出以 Cu-Cl 为中心的层状钙钛矿的特征吸收，位于 288nm 和 400nm 处。
