Dinuclear Complex of Cu(II) Containing Chloride and Methoxide as Bridging-Ligands: A New Crystal Structure and DFT Calculations

A new crystal structure for complex [Cu2Cl2(bipy)2(μ-Cl)(μ-CH3O)] was obtained. X-ray diffraction data showed dinuclear complexes with metal-ions seated on two symmetrically related pentacoordinated environment, in which, a trigonal bipyramidal (TBPY-5) coordination polyhedra was observed. While chloride was detected as monodentate and as a bridging-ligand, the diimine unit and a bridging oxygen from methoxide occupied the remaining positions. The crystal structure accounted for dinuclear complexes interacting to each other via H-bonds involving C–H groups of bipy and monodentate chloride anions of an adjacent molecule. Theoretical studies were conducted by DFT methods employing B3LYP in combination with 6-31G(d). Larger basis sets (6-311G(d) and cc-pVDZ) were taken into account to assess the performance of B3LYP/6-31G(d) in dealing with equilibrium geometry and population analysis. This standard methodology showed to be a reasonable performer to reproduce geometric parameters keeping the computational cost very low. A new crystal structure for complex [Cu2Cl2(bipy)2(μ-Cl)(μ-CH3O)] was obtained, for which, DFT calculations were conducted for the further understanding of geometric and electronic properties.