Examining the importance of the level of computational theory used in solution-phase structural determinations by NMR using residual dipolar couplings

Abstract

The structures of many small molecules have been determined using residual dipolar couplings (RDCs) and the singular value decomposition method (SVD). Here, a key part of the SVD method is examined. The methods used to predict the 3-dimensional structures of molecules used in the SVD methodology for comparison with RDCs were examined for their impact on the quality of agreement that those structures had with observed RDCs. It was observed that the method of generating a proposed structure had a great impact on the quality of agreement with observed spectral data and that more computationally intensive methods of proposing structures provided better agreement with the observed RDCs in the control molecule.