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Nuclear Magnetic Resonance Spectroscopy

Nuclear Magnetic Resonance (NMR) spectroscopy provides precise structural and dynamic information of chemical compounds at atomic resolution and has thus become an essential analytical tool for catalysis research. This method can be used to solve structures and dynamics of new catalysts and of catalytic products and intermediates, differentiate stereochemistries, follow reaction kinetic in real-time, and decipher reaction mechanisms.

The NMR department at the MPI for Coal Research supplies the expertise for the implementation of standard and advanced NMR experiments and their analytic interpretation as well as the development of novel methodologies for the different research groups. We are dedicated as well to teaching and research.

Christophe Farès

Dr. Christophe Farès

2009
Director of the NMR Department (Max-Planck-Institut für Kohlenforschung)
2007
Scientific Associate (University Health Network, Toronto, Canada)
2004
Postdoctoral fellow (Max-Planck-Institut für Biophysikalische Chemie, Göttingen, Germany)
2003
Postdoctoral fellow (University of Guelph, Canada)
2003
Ph.D. Biophysics (University of Guelph, Canada)
1994
B.Sc. Biochemistry (McGill University, Montreal, Canada)
1972
Born in Montreal/Canada
 

Research Topics

Residual Dipolar Couplings
Residual Dipolar Couplings

Residual dipolar couplings (RDC) are orientation restraints which are rapidly becoming standard in NMR of small compounds. They are used to determine stereochemistries, to differentiate enantiomers and to provide complementary conformational and dynamic information. Developments are ongoing in sample preparation (orienting media), measurement and analysis.
 

para-Hydrogen Induced Polarization (PHIP) NMR
para-Hydrogen Induced Polarization (PHIP) NMR

The inherently poor sensitivity of NMR comes from the fact that the signal originates from the thermal polarisation of nuclear spins inside a strong magnetic field. There exist however other possible sources of NMR polarisation. For instance, when molecular hydrogen in its stable para-spin state (para-H2) is transferred pairwise to a molecule, e.g. in the hydrogenation reaction of a triple bond, the symmetry of the molecule is broken while the anti-parallel spin orientation is preserved. In effect, the para-H2 “stores” 100% polarisation which can be “released” through its transfer onto a molecule giving an up 10000x boost in sensitivity. This method (para-Hydrogen Induced Polarization or PHIP) is being developed and used for the study of short lived and low concentration reaction intermediates. 
 

Real-time Reaction Monitoring
Real-time Reaction Monitoring

In many cases, it is desirable to collect the NMR data “on-the-fly” during a chemical reaction. Such real-time experiments allow one to obtain kinetic data, to characterize important key intermediates and to understand catalytic reaction mechanisms. However, this is challenging to achieve in traditional NMR laboratory setups, where it may take minutes to hours from the preparation of the sample to the completion of the measurements. We are developing in situ and inline NMR applications, including rapid injection apparatuses, to track species in catalytic transformations under typical laboratory conditions.
 

 

Instrumentation

Open Access and Routine NMR
Open Access and Routine NMR

Basic NMR measurements in liquid state can be carried out in high-throughput mode on a dedicated “open access” 300-MHz NMR spectrometers at room temperature. With minimal set-up, scientific personnel from the entire institute can access this instrument around the clock to obtain rapid NMR data automatically. The selection of available experiments is limited to those with high sensitivity, high information content and rapid execution with predefined parameters. These experiments include 1D spectroscopy of 1H, 13C, 19F, 31P und 11B as well as 2D correlation experiments like 1H/1H COSY and 1H/13C HSQC.

Liquid samples requiring special set-up or treatment can be submitted for measurement to our operators on spectrometers operating at 400 and 500 MHz. The most common requests are: (a) experiments or nuclear frequencies not available in the automatic mode, (b) experiments at high or low temperature, (c) advanced techniques requiring optimisation of acquisition parameters, and (d) spectroscopy of chemical reactions and kinetics followed in real time directly in the NMR tube. 
 
Advanced NMR Analyses
Advanced NMR Analyses

Particularly challenging NMR studies of solution compounds are accepted for advanced analysis. For these samples, our experienced staff members provide full measurement, analysis and interpretation assistance in close collaboration with the chemical research groups. The advanced techniques are carried out on one of our two dedicated spectrometers: (a) a 600-MHz system, equipped with a cryogenically-cooled probehead, which provides exquisite sensitivity and resolution for 1H, 13C and 15N measurements near room temperature and which is ideally suited for sub-milligram quantities of 50+ carbon organic molecules; (b) a more versatile modern 500-MHz instruments which provides the possibility to measure at high and low temperature, to cover a broad range of NMR-active isotopes,  and to run advanced triple-resonance experiments. A large part of the analytical work is dedicated to determine or confirm structures, stereochemistries, conformations and dynamics.

Solid-state NMR
Solid-state NMR

Solid-state NMR spectroscopy remains one of the most important techniques for the characterisation of solid catalysts and other new materials synthesized in the institute (Schüth group). Both dedicated 300- and 500-MHz spectrometers are equipped with magic-angle spinning (MAS) probeheads to obtain high resolution signals from a wide range of NMR active nuclei.
 

 

Staff

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  •  Wolfgang Endler

    Endler, Wolfgang

    +49(0)208/306-2114

    endler((atsign))kofo.mpg.de

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  • Dr. Christophe Farès

    Dr. Farès, Christophe

    +49(0)208/306-2130

    fares((atsign))kofo.mpg.de

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  •  Barbara Gabor

    Gabor, Barbara

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  •  Chris Hartding

    Hartding, Chris

    +49(0)208/306-2139

    hartding((atsign))kofo.mpg.de

     

  •  Markus Kochius

    Kochius, Markus

    +49(0)208/306-2120

    kochius((atsign))kofo.mpg.de

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  • Dr. Markus Leutzsch

    Dr. Leutzsch, Markus

    PhD Student 11/2011 - 11/2015, Postdoc 12/2015 - 03/2016

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  • M.Sc. Julia Lingnau

    M.Sc. Lingnau, Julia

    +49(0)208/306-2149

    lingnau((atsign))kofo.mpg.de

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  •  Petra Philipps

    Philipps, Petra

    +49(0)208/306-2144

    philipps((atsign))kofo.mpg.de

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  • Dr. Anna Rufinska

    Dr. Rufinska, Anna

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  •  Sandra Tobegen

    Tobegen, Sandra

    +49(0)208/306-2120

    tobegen((atsign))kofo.mpg.de

     

  •  Luca Torkowski

    Torkowski, Luca

    +49(0)208/306-2120

    torkowski((atsign))kofo.mpg.de

     

  •  Cornelia Wirtz

    Wirtz, Cornelia

    +49(0)208/306-2113

    wirtz((atsign))kofo.mpg.de

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  •  Wolfgang Wisniewski

    Wisniewski, Wolfgang

    +49(0)208/306-2111

    wisniewski((atsign))kofo.mpg.de

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  • Dr. Bodo Zibrowius

    Dr. Zibrowius, Bodo

    +49(0)208/306-2118

    zibrowius((atsign))kofo.mpg.de

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