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Faculty of Biology, Chemistry & Earth Sciences

Inorganic Chemistry III – Research Group Senker

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Research

Research Group Prof. Senker, University of Bayreuth.

Porous organic polymers

Contact: M.Sc. C. Klumpen, M.Sc. M. Breunig

Porous organic polymers (POPs) exhibit outstanding physicochemical properties combined with high surface areas as well as chemically modifiable structures and are thus in line with other porous solid materials like carbons, zeolites or metal organic frameworks. Our goal is the design of new POPs with focus on gas-sorption/separation and ion conduction properties. ...more


Research Group Prof. Senker, University of Bayreuth

Investigations of host-guest interactions in porous materials

Contact: M.Sc. A. Schmutzler, M.Sc. T. Wittmann, M.Sc. C. Tschense

We design and probe the efficiency of various functional groups in functionalized MOFs by studying their order, and influence on binding sites and strength. For this we rely on a combination of solid-state NMR, powder X-ray diffraction techniques and sorption experiments, assisted by computational chemistry. ...more


Research Group Prof. Senker, University of Bayreuth

Hidden Oceans: Proton disorder in high-pressure minerals

Contact: M.Sc. H. Grüninger

The earth’s mantle can act as a potential reservoir for a vast amount of water exceeding the amount present in oceans. Hereby the water is stored in the form of hydroxyl sites charge balanced by cation vacancies in dense magnesium silicate structures. The nature of these defect sites is of great importance since it may have significant influence on mantle properties like viscosity and thermal conductivity. In combination with high-resolution 1D and 2D solid-state NMR and quantum-mechanical calculations we gain insights in the structures and distributions of these hydroxyl defects. ...more


Research Group Prof. Senker, University of Bayreuth.

Computational Chemistry

Contact: M.Sc. D. Greim

The first, crucial step in structure determination with solid-state NMR is to provide reasonable starting models. For setting up structural models, we utilize empiric descriptions and force field methods. These models can then be refined using more accurate methods like DFT. Once a structural model is known, we can calculate NMR parameters to compare them to measurements. This may involve calculating observables like the chemical shielding, the alignment of the chemical shielding anisotropy tensor or J-coupling, or simply distance patterns for calculating exchange rates in cross polarization experiments or simulating REDOR curves. ...more


Research Group Prof. Senker, University of Bayreuth

Understanding nucleation

Contact: M.Sc. D. Greim, B.Sc. K. van der Zwan

Glasses and amorphous solids in general, are widely used in various fields of life and material science. Amorphous drugs, for instance, usually possess a higher bioavailability than their crystalline polymorphs. Directing the nucleation process, and with it, further crystallisation below Tg is the key issue to tackle such problems. Furthermore we are interested in understanding how molecular additives influence the crystallisation process of semicrystalline polymers. By using selected model compounds we study diffusionless crystal growth in glasses, polymorphism of molecular crystals and interactions of polymers with self-assembled crystalline nucleation agents. ...more


Research Group Prof. Senker, University of Bayreuth

NMR crystallography

Contact: Dr. R. Siegel, M.Sc. H. Grüninger, M.Sc. A. Schmutzler, M.Sc. C. Tschense

NMR crystallography combines the complementary techniques of solid-state NMR, powder diffraction and computational chemistry. While diffraction experiments reveal topological data, sold-state NMR unravels connections, distances and orientation relations on local and intermediate length scales. Molecular modelling and quantum chemical simulations help to create meaningful model structures. By this we intend to improve structure elucidation of semi- or microcrystalline materials as well as partially ordered compounds which are all rather difficult to investigate via the standard analytical methods. A broad variety of materials can be investigated by our approach. ...more


Research Group Prof. Senker, University of Bayreuth

Solid-state NMR techniques using hyperpolarized Xenon

Contact: M.Sc. T. Kemnitzer, M.Sc. R. Stäglich

Spin-exchange optical pumping (SEOP) is a process in which the angular momentum from an alkali valence electron is transferred to the nucleus of a noble gas atom. Such techniques can enhance the 129Xe polarization by three to five orders of magnitude, making it a unique tool to study surface conditions of particulate, mesoscopically structured materials. Nanoparticles with anisotropic properties are often surface dominated with long ranged hierarchical structure. ...more


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