Izvorni znanstveni članak

https://doi.org/10.5562/cca3933

Synthesis, Experimental and Theoretical Characterization of (μ4-oxo)hexakis(μ2-chloro)-tetrakis[1-(allyl)-1H-imidazole]tetracopper(II)

Namık Özdemir orcid.org/0000-0003-3371-9874 ; Department of Mathematics and Science Education, Faculty of Education, Ondokuz Mayıs University, Samsun, 55139 Türkiye
Rukiye Fırıncı ; Department of Chemistry, Faculty of Science, Aydın Adnan Menderes University, Aydın, 09010 Türkiye
Muhammet Emin Günay ; Department of Chemistry, Faculty of Science, Aydın Adnan Menderes University, Aydın, 09010 Türkiye

Sažetak

A new [Cu4OCl6L4] cluster [L = 1-(allyl)-1H-imidazole] has been isolated and its crystal structure and spectroscopic properties determined. The compound crystallizes as a yellow solid in the monoclinic system, space group P21, with cell constants a = 10.6937(7) Å, b = 13.1004(7) Å, c = 13.2452(9) Å, β = 93.537(6)°, and two formula units per cell. The title tetranuclear complex has a central µ4-oxide ion surrounded tetrahedrally by four CuII atoms. Each Cu atom is connected to three others via bridging Cl atoms. The fifth coordination position, located on the central Cu─O axis on the outside of the cluster, is occupied by an N atom of the monodentate imidazole ligand. The resulting coordination geometry of the metal ion is a slightly distorted trigonal bipyramid with the O and N atoms in the axial positions. The molecular structure and spectroscopic data were obtained using density functional theory (DFT/HSEH1PBE) method with the cc-pVDZ basis set for C, H, N, O and Cl atoms, and the LANL2DZ basis set for the Cu atoms, and compared with the experimental data. Consequently, the experimental data well coherences with the theoretical ones.

Ključne riječi

Cu4OCl6 cluster; X-ray crystallography; spectroscopy; DFT

Hrčak ID:

307162

URI

https://hrcak.srce.hr/307162

Datum izdavanja:

6.7.2023.

Posjeta: 977 *