FOR 934:  Relative and Absolute Configurations of Dissolved Molecules by NMR-Spectroscopy in Orienting Media

• Subject Area: Chemistry
• Term: from 2008 to 2016
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 44192252

The aim of this Research Unit is the development of a generally applicable and versatile method for the computer-assisted NMR-spectroscopic determination of the relative and absolute configuration of natural products and other organic compounds based on residual dipolar couplings (RDC) and the development and use of achiral and chiral orienting media for the relative and absolute configuration, respectively. Since many years parameters like the NOE or the 3J scalar coupling constants have been applied for the conformational analysis of dissolved molecules being biopolymers with defined stereogenic centres in most cases.
Due to the lacking parametrisation of J-couplings for arbitray compounds, the application of additional structural restraints without this limitation, such as RDC's, is an urgent necessity.
Moreover, unlike the NOE/J-coupling based structural elucidation, RDC's are not sensitive to breaks in the scalar or NOE connectivities. This is of special importance when it comes to the configurational assignment of unknown stereogenic centres, particularly if they are far away from each other. To achieve this goal and to meet the need for multiple-alignment data sets, new alignment media (achiral and chiral) as well as new methods for the measurement, interpretation and prediction of RDC's have to be developed.

• DFG Programme: Research Units

Projects

• Analysis and prediction of anisotropic nuclear magnetic resonance parameters (Applicant Berger, Robert )
• Assignment of the relative and absolute configuration of marine natural products using NMR spectroscopy and computational approaches (Applicant Koeck, Matthias )
• Determination of the absolute and relative configuration of natural compounds with improved NMR methods and new orienting media (Applicant Griesinger, Christian )
• Determination of the absolute configuration of natural products in solution using an integrated experimental and theoretical approach (Applicant Reinscheid, Uwe )
• Enhanced measurement of anisotropic NMR parameters using tunable alignment strength and tensor orientation (Applicant Luy, Burkhard )
• New chiral alignment media based on helically chiral synthetic polymers - Chiral Polymeric Alignment Media (Applicant Reggelin, Michael )
• Prediction of molecular alignment of small molecules dissolved in organic, dilute liquid crystalline phases (Applicant Zweckstetter, Markus )
• Relative and absolute configurations of dissolved molecules by NMR-spectroscopy in orienting media (Applicant Reggelin, Michael )
• Structure-activity-relationships of biologically or catalytically active species from the determination of the 3D structure by NMR (Applicant Thiele, Christina Marie )

• Spokesperson: Professor Dr. Michael Reggelin