COMPUTATIONAL STUDIES COMPARED TO ELECTROCHEMICAL MEASUREMENTS OF INTERCALATION OF CATIONIC COMPOUNDS IN WYOMING MONTMORILLONITE

Lattice energy minimizations and molecular dynamics calculations for a selected series of metal complexes with similar metal centers and lig and geometry were performed and were compared to experimental measurem ents of shifts in redox potentials observed when the complexes are int ercalated into negatively charged Wyoming montmorillonite. An excellen t correlation between computational trends and experimental trends was observed for nonequilibrium measurements. The results are not depende nt on the size of the metal complex or the absolute magnitude of the i nteraction with the clay surface, but are related to the relative elec trostatic energies of the reduced and oxidized complexes. The results are strongly influenced by the distribution of charge within the compl ex.