A new tetranuclear copper(I) complex based on allyl(5-phenyl-1,3,4-thiadiazol-2-yl)azanide ligand: Synthesis and structural characterization

• Published in: Journal of molecular structure Vol. 1086; pp. 125 - 130
• Main Authors: Slyvka, Yu.I., Goreshnik, E.A., Ardan, B.R., Veryasov, G., Morozov, D., Mys’kiv, M.G.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 15.04.2015
• Subjects: ac-Electrochemical technique; Copper(I); DFT; Raman spectroscopy; Tetranuclear complex; Thiadiazole; Copper(I); ac-Electrochemical technique; Tetranuclear complex; DFT; Raman spectroscopy; Thiadiazole
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/j.molstruc.2015.01.010

[Display omitted] •First tetranuclear Cu(I) azanide complex with direct Cu…Cu interaction was obtained.•The optimized geometry of the molecule was found using DFT calculation.•Raman spectrum was obtained using DFT calculations and band assignments were preformed. By means of alternating current electrochemical technique a new tetranuclear crystalline copper(I) complex [CuI4(L−)4] (L−–allyl(5-phenyl-1,3,4-thiadiazol-2-yl)azanide ion) has been obtained and characterized by X-ray single crystal diffraction (Sp.gr. I41/a) and Raman spectroscopy. The metal center adopts linear arrangement, composed of one thiadiazole N atom from the one L− anion and one azanide N atom of the other L− ligand. A bridged Cu atoms stitch four L− ligands into the firstly observed tetranuclear copper(I) azanide complex with intramolecular Cu(I)⋯Cu(I) interactions at the distance of 2.7451(6)Å. 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. Spectrum calculation followed by normalization to the most intensive peak allowed providing detailed vibrational band assignment.