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 NH⋯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 CuCl based layered perovskite centered at 288 and 400nm.