Open AccessExamining the importance of the level of computational theory used in solution‐phase structural determinations by NMR using residual dipolar couplings
Author(s) -
Tabada Diana,
Mahmoudi Faranak,
Carroll William R.
Publication year - 2016
Publication title -
concepts in magnetic resonance part a
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.229
H-Index - 49
eISSN - 1552-5023
pISSN - 1546-6086
DOI - 10.1002/cmr.a.21400
Subject(s) - singular value decomposition , residual , dipole , residual dipolar coupling , molecule , decomposition , chemistry , quality (philosophy) , phase (matter) , computational chemistry , algorithm , mathematics , physics , quantum mechanics , organic chemistry
The structures of many small molecules have been determined using residual dipolar couplings ( RDC s) 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 RDC s were examined for their impact on the quality of agreement that those structures had with observed RDC s. 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 RDC s in the control molecule.