Exchange coupling in cyano-bridged homodinuclear Cu(II) and Ni(II) complexes: Synthesis, structure, magnetism, and density functional theoretical study

The synthesis and structural characterization of several new cyano-bridged copper(H) and nickel(II) homodinuclear complexes is presented. The measure of magnetic properties for these complexes is complemented with a computati onal study of the exchange coupling for several model structures representi ng this family of compounds. The influence of several factors on the coupli ng constant has been examined, coordination position occupied by the bridgi ng ligand, distortions of the coordination environment, and relative dispos ition of the cyanide ion with respect to the M-M vector. Comparison of expe rimental and calculated coupling constants allows for the rationalization o f the most relevant features of the exchange interaction between two identi cal metal ions through a cyano bridge.