“Protonation and water exchange kinetics in sandwich polyoxometalates”
in Dalton Transactions, 2018, 47, 13602-13607. Link.
C. André Ohlin, Magda 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.
Many of us in Molecular Geochemistry participated to the Gaussian
workshop at HPC2N on May 14-15!
PECA collaboration with JF Boily and Thomas Wågberg (Physics, Umeå University),
with lead author Alagappan Annamalai. Paper here
Merve Yesilbas defended her Ph.D. thesis on April 13 th.
from left to right: Staffan Sjöberg, Jan Pettersson (Gothenburg University), JF Boily, Merve Yesilbas, Grégory Lefèvre (CNRS-Paris)
Mark Ramabaran has joined the Ohlin group as a PhD student. He will be looking at the solution chemistry of polyoxometalates and their use as models for reactions on extended metal oxide surfaces.
Merve nailed her Ph.D. Thesis “Thin Water and Films on Minerals: A Molecular Level Study” on March 23rd.
She will defend her thesis on April 13th at Umeå University (info here).
Opponent: Grégory Lefèvre (Chime ParisTech)
Evaluation Committee: Stina Jansson (Chemistry, UmU), Jan Pettersson (University of Gothenburg), Alexandr Talyzin (Physics, UmU)
Wei is a visiting Ph.D student from Khalil Hanna‘s group (Rennes).
During her 6-month stay, she will be studying water vapour binding on
organically-coated minerals with JF Boily.
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.
A collaboration with Changxun Xu and Mats Åström of Linnaeus University with JF Boily and Andrey Shchukarev
You can find the article here