Paper on protonation in polyoxomelates accepted by Dalton Transactions

“Protonation and water exchange kinetics in sandwich polyoxometalates”

in Dalton Transactions, 2018, 47, 13602-13607. Link.

C. André OhlinMagda Pascual-Borràs

Abstract: Density functional theory is used to explore the locus and consequences of protonation in [Zn4(H2O)2(PW9O34)2]10− . The results are used to explain recent observations regarding the contrasting pH effects on the water-ligand exchange in [Mn4(H2O)2(P2W15O56)2]16− and [Co4(H2O)2(P2W15O56)2]16− , and the general effect of protonation on solvent exchange in metal oxides is discussed.

Chapter published in Annual Reports on NMR Spectroscopy

17O NMR as a Tool in Discrete Metal Oxide Cluster Chemistry

in Annual Reports on NMR Spectroscopy. Link.

C. André Ohlin, William H. Casey

Abstract: This chapter covers recent developments in 17O NMR spectroscopy as applied to discrete metal oxide clusters, particularly in the context of their use as models in geochemistry and catalysis. Dynamic 17O NMR methods based on the McConnell–Bloch equations are explored in depth, and recent advances are reviewed. High-pressure NMR methods are also discussed and reviewed, as are recent developments in the use of density functional theory in the computation of 17O NMR shifts in polyoxometalates. The emphasis of the chapter is on the new developments that promise to reinvigorate 17O NMR as a central tool in the study of aqueous chemical kinetics, with the most urgent challenges being understanding the rates of isotopic substitution into bridging oxygens in clusters.