Structural and vibrational analysis of copper(II) 1,3-benzothiazol-2-yl[imino(phenyl)methyl]azanide
作者： E.A. Goreshnik , G.S. Veryasov , D.I. Morozov , M.G. Mys’kiv
DOI: 10.1016/J.MOLSTRUC.2013.01.056
关键词:
摘要: Abstract A Cu(II) complex with in situ formed 1,3-benzothiazol-2-yl[imino(phenyl)methyl]azanide-anion was obtained and characterized by X-ray single crystal diffraction Raman spectroscopy. The organic anion L acts as a chelate ligand, being connected to Cu2+ cation the nitrogen atom of thiadiazole core one another N center from imino-group. Two nearly planar moieties, attached same metal cation, are mutually tilted 50° because sterical hindrances resulting formation pseudo-tetrahedral surrounding ion. CuL2 neutral units bound into 3-D structure weak interactions only. molecular spectrum compound have been computed using DFT B3LYP methodology cc-pVDZ basis set. results compared experimental data obtained. Bond distances angles good agreement values diffraction. Spectrum calculation followed normalization most intensive peak allowed providing detailed vibrational band assignment.
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