Structural and vibrational analysis of copper(II) 1,3-benzothiazol-2-yl[imino(phenyl)methyl]azanide

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 and Raman spectroscopy. The organic anion L acts as a chelate ligand, being connected to Cu2+ cation by the nitrogen atom of thiadiazole core and one another N center from imino-group. Two nearly planar L moieties, attached to the same metal cation, are mutually tilted by 50° because of sterical hindrances resulting in a formation of pseudo-tetrahedral surrounding of the Cu2+ ion. CuL2 neutral units are bound into 3-D structure by weak interactions only. The molecular structure and Raman spectrum of the compound have been computed using the DFT B3LYP methodology and the cc-pVDZ basis set. The results are compared with the experimental data obtained. Bond distances and angles are in good agreement with the values obtained from X-ray diffraction. Spectrum calculation followed by normalization to the most intensive peak allowed providing detailed vibrational band assignment.

► Cu(II) complex with in situ formed 1,3-benzothiazol-2-yl[imino(phenyl)methyl]azanide was obtained and characterized.
► The optimized geometry of the molecule was found using DFT calculation.
► The Raman spectrum was calculated using DFT calculations and band assignments were preformed.