Crystal structure, spectroscopic, magnetic and theoretical studies of [bis(hippurato)bis(benzimidazole)copper(II)] propanol 1/4hydrate

摘要

The novel ternary complex [Cu(hiPP)(2)(biM)(2))]center dot PrOH center dot 0.25H(2)O (1) has been prepared and fully characterised by single crystal X-ray structure determination. The central copper(B) is coordinated by two C-donor atoms of the hippurate ions and by two N-atoms of the benzimidazole ligand with a tetrahedrally distorted square-planar geometry. The complex molecules, connected by hydrogen bonds into a 2D network, form a supramolecular structure. A theoretical DFT calculation performed by the UB3LYP method combined with the LanL2DZ basis set shows that all metal-ligand bonds are of the L -> M type. The results of the spectroscopic, EPR and NIR-Vis-UV, as well as magnetic study are consistent with the structural data.