کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1230274 1495246 2014 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Crystal structure, vibrational studies, optical properties and DFT calculation of bis 2-aminobenzothiazolium tetrachloridocuprate
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
Crystal structure, vibrational studies, optical properties and DFT calculation of bis 2-aminobenzothiazolium tetrachloridocuprate
چکیده انگلیسی


• (C7H7N2S)2CuCl4 is a 0D hybrid compound.
• Vibrational properties were studied by IR and Raman spectroscopy and examined theoretically using the DFT/B3LYP/LanL2DZ level of theory.
• The optical absorption reveals tow bands at 288 and 400 nm.

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 400 nm.

Figure optionsDownload as PowerPoint slide

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 122, 25 March 2014, Pages 476–481
نویسندگان
, , , , ,