Residual Dipolar Coupling

RDC

Organic molecules and the determination of their conformation and configuration are the center of our interest. We examine the use of RDCs (residual dipolar couplings) as additional and complementary restraint to NOE and J-coupling.

In order to be able to observe RDCs, the molecule in question is introduced into a liquid crystal or into an alignment medium, which leads to partial orientation with respect to the magnetic field. Thus anisotropic parameters, the dipolar coupling being one of them, are observable. To apply this methodology to organic molecules it is necessary to use an alignment medium, which is compatible with organic solvents. So the alignment media based on water as a solvent are of little use. We use polyglutamates for this purpose and are currently investigation further development of these.

Furthermore, methods for the measurement of RDCs must be developed. In addition to rigid molecules (strychnine), ways must be found to study flexible molecules (lactone). Recently, we also deal with the RDCs to catalytically active species (see Pd-intermediates).

Coworker on that area

Name Office Phone E-mail



L2|07 8-21829

Publications

1 C. M. Thiele, Use of RDCs in Rigid Organic Compounds and Some Practical Considerations concerning Alignment Media, Conc. Magn. Res. 2007, 30A, 65-80.
2 C. M. Thiele, Residual Dipolar Couplings (RDCs) in Organic Structure Determination, Eur. J. Org. Chem. 2008, 5673-5685.
3 B. Böttcher, C. M. Thiele, Determining the Stereochemistry of Molecules from Residual Dipolar Couplings (RDCs), in Encyclopedia of Magnetic Resonance, (published by R. K. Harris, R. E. Wasylishen), John Wiley, Chichester, 2012.
4 R. Berger, J. Courtieu, R. R. Gil, C. Griesinger, M. Köck, P. Lesot, B. Luy, D. Merlet, A. Navarro-Vázquez, M. Reggelin, U. M. Reinscheid, C. M. Thiele, M. Zweckstetter, Is Enantiomer Assignment Possible by NMR Spectroscopy Using Residual Dipolar Couplings from Chiral Nonracemic Alignment Media? – A Critical Assessment, Angew. Chem. 2012, 124, 8512–8515, Angew. Chem. Int. Ed. 2012, 51, 8388–8391.