Crystal structure, vibrational studies, optical properties and DFT calculation of bis 2-aminobenzothiazolium tetrachloridocuprate.
Spectrochim Acta A Mol Biomol Spectrosc
; 122: 476-81, 2014 Mar 25.
Article
em En
| MEDLINE
| ID: mdl-24326264
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, ß=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-Hâ¯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.
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Bases de dados:
MEDLINE
Assunto principal:
Compostos Organometálicos
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Cobre
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Benzotiazóis
Tipo de estudo:
Prognostic_studies
Idioma:
En
Revista:
Spectrochim Acta A Mol Biomol Spectrosc
Assunto da revista:
BIOLOGIA MOLECULAR
Ano de publicação:
2014
Tipo de documento:
Article