First principle determination of stability constants of metal complexes by cellmetry method

Abstract

AbstractThe stability constants of 81 metal complexes were calculated using the newly‐developed method which was previously used for determining pK values of acid–base dissociation constants by plane wave functions. Fifteen metal ions and 36 ligands were chosen, and a wide range of the complexes was studied to calculate the logK and logß stability constants. The large variety of geometries and coordination modes allowed us to see the limitation of the method. In some cases, good agreements could be found with the experimental data with an accuracy of .5–1 unit. Results howed that for smaller structural changes, the stability constants can be calculated easily by using the determined parameters. For larger structural differences, rough estimations by 2–4 logK units can be conducted. Correlations could be found among the data which can help further studies as well as aid in the prediction of some unknown complexes. The pK of a hexaaqua metal complex was determined as well.