Ionic and Covalent Stabilization of Reactants and Transition States in Acid Catalysis: Methanol Dehydration on Polyoxometalate Clusters

Deprotonation energies (probe independent measures of acid strength) are essential but incomplete descriptors of reactivity among different classes of solid acids, because of their different ability to reorganize upon proton removal and formation of ion-pair transition sates. This study provides a rigorous framework for including such effects in reactivity predictions.