Authored by Merve Yesilbas, Michael Holmboe and JF Boily. We identified vibration spectral signatures of clays with 0, 1 and 2 hydration layers.
You can find the paper here
Paper accepted by Dalton Trans.
PNacPNacE: (E = Ga, In, Tl) – monomeric group 13 metal(I) heterocycles stabilized by a sterically demanding bis(iminophosphoranyl)methanide
Dalton Trans., 2017, 46, 16872-16877.
Christian P. Sindlinger, Samuel R. Lawrence, Shravan Acharya, C. André Ohlin, Andreas Stasch
Abstract: The salt metathesis reaction of the sterically demanding bis(iminophosphoranyl)methanide alkali metal complexes LM (L – = HC(Ph 2 P=NDip) 2- , Dip = 2,6- i Pr 2 C 6 H 3 ; M = Li, Na, K) with “GaI”, InBr or TlBr afforded the monomeric group 13 metal(I) complexes LE:, E = Ga (1), In (2) and Tl (3), and small quantities of LGaI 2 4 in case of Ga, respectively. The molecular structures of LE: 1-3 from X-ray single crystal diffraction show them to contain puckered six-membered rings with N,N’-chelating methanide ligands and two-coordinated metal(I) centres. Reduction reactions of LAlI 2 5, prepared by iodination of LAlMe 2 , were not successful and no aluminium(I) congener could be prepared so far. DFT studies on LE:, E = Al–Tl, were carried out and support the formulation as an anionic, N,N’-chelating methanide ligand coordinating to group 13 metal(I) cations. The HOMOs of the molecules for E = Al-In show a dominant contribution from a metal-based lone pair that is high in s-character. See http://pubs.rsc.org/en/content/articlelanding/2017/dt/c7dt04048b#!divAbstract
Kempe funding received for new IRMS work in Boily laboratory
We thank the Kempe Foundation for supporting a new venture in the world of isotope geochemistry in the Boily laboratory. More details are to come in 2018.
Paper on Local Impedance Electrochemical Spectroscopy accepted in J. Phys. Chem. C
New paper by M. Lucas (former postdoc) and J.-F. Boily on the local (micron-scale) electrochemical response of inorganic ions at hematite surfaces. Link to article here!
MD study with clays presented at the Davos Clay conference on nuclear waste disposal
Last week Michael Holmboe presented his work on MD simulations of hydrated clays for the nuclear waste community working with natural and engineered clay barriers, at the first day plenary session of the Clay conference in Davos, with over 400 participants.
Dr Magdalena Pascual-Borràs joins the lab
Dr Magdalena Pascual-Borràs has joined the Ohlin group as a postdoc on a Kempe foundation fellowship. She will be looking at the reactivity of discrete metal oxide clusters using experimental and computational techniques.
A second article on drug co-binding on minerals published in ES&T this year!
Paper (Link) by JF Boily in collaboration with the group of Khalil Hanna at “École Nationale Supérieure de Chimie de Rennes” (France).
Dr Rupali Sharma is awarded a PhD by Monash
Dr Rupali Sharma (Ohlin group) has been awarded a PhD by Monash University for her work on the solution chemistry of metal oxides. We wish her all the best in her future endeavours!
Paper on cation hydration in montmorillonite nanopores published in Journal of Chemical Physics
Guomin Yang (postdoc fellow at PSI since June) and her PhD co-advisor Michael Holmboe have published a new paper in JCP titled ‘Atomistic simulations of cation hydration in sodium and calcium montmorillonite nanopores’.
Link: http://aip.scitation.org/doi/10.1063/1.4992001
Michael Holmboe lead-convener of a MD Workshop at Goldschmidt 2017 in Paris
Together with friends from Princeton (Ian C. Bourg) and UC Berkeley/LBNL (Laura Lammers, Karol Kulasinski), PI Michael Holmboe organized a 2-day course on Molecular Dynamics Simulations of (bio)inorganic systems at the Institut de Physique du Globe de Paris (www.ipgp.fr) prior last weeks Goldschmidt conference. Many thanks to the people at HPC2N for setting up guest accounts on their computers (although unfortunately our wifi was not always that reliable…).
