Synthetic routes to mono- and bi-copper hydrazone complexes uncovered by computer simulation

The chelating properties of two polyfunctional di-2-pyridylketone hydrazone ligands toward the copper ion have been investigated in mono- and bimetallic complex species. The complexation reaction is strongly influenced by the nature of the inorganic salt reagent. Structural characterization of the mono- and bimetallic copper species by powder X-ray diffraction analysis and computer simulation made an important contribution to the discovery of the synthesis conditions. Simulated IR and 1H NMR spectra were also calculated.