Synthesis, Experimental and Theoretical Characterization of (μ4-Oxo)hexakis(μ2 II)

Abstract

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 P2(1), with cell constants a = 10.6937(7) angstrom, b = 13.1004(7) angstrom, c = 13.2452(9) angstrom, beta = 93.537(6)degrees, and two formula units per cell. The title tetranuclear complex has a central mu(4)-oxide ion surrounded tetrahedrally by four Cu-II 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.