Model free analysis of experimental residual dipolar couplings in small organic compounds

Literature Information

Publication Date 2021-11-30
DOI 10.1039/D1CP02324A
Impact Factor 3.676
Authors

Felix A. Roth, Volker Schmidts, Jan Rettig, Christina M. Thiele


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Abstract

Residual dipolar couplings (RDCs) contain information on the relative arrangement and dynamics of internuclear spin vectors in chemical compounds. Classically, RDC data is analyzed by fitting to structure models, while model-free approaches (MFA) directly relate RDCs to the corresponding internuclear vectors. The recently introduced software TITANIA implements the MFA and extracts structure and dynamics parameters directly from RDCs to facilitate de novo structure refinement for small organic compounds. Encouraged by our previous results on simulated data, we herein focus on the prerequisites and challenges faced when using purely experimental data for this approach. These concern mainly the fact that not all couplings are accessible in all media, leading to voids in the RDC matrix and the concomitant effects on the structure refinement. It is shown that RDC data sets obtained experimentally from currently available alignment media and measurement methods are of sufficient quality to allow relative configuration determination even when the relative configuration of the analyte is completely unknown.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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