Unequivocal determination of complex molecular structures using anisotropic NMR measurements

Assignment of complex molecular structures from nuclear magnetic resonance (NMR) data can be prone to interpretational mistakes. Residual dipolar couplings and residual chemical shift anisotropy provide a spatial view of the relative orientations between bonds and chemical shielding tensors, respect...

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Bibliographic Details
Published in:Science (American Association for the Advancement of Science) 2017-04, Vol.356 (6333), p.43-43
Main Authors: Liu, Yizhou, Saurí, Josep, Mevers, Emily, Peczuh, Mark W., Hiemstra, Henk, Clardy, Jon, Martin, Gary E., Williamson, R. Thomas
Format: Article
Language:English
Subjects:
Algorithms
Alignment
Anisotropy
Atomic force microscopy
Chemical bonds
Chemical equilibrium
Computers
Configurations
Coupling (molecular)
Couplings
Crystal structure
Crystallography
Crystals
Data acquisition
Data interpretation
Data processing
Density functional theory
Dipole interactions
Evaluation
Isomers
Magnetic shielding
Mathematical models
Microscopy
Molecular structure
NMR
Nuclear magnetic resonance
Orientation
Proposals
RESEARCH ARTICLE SUMMARY
Resonance
Separation
Single crystals
Spectroscopy
Spectrum analysis
Tensors
Three dimensional models
Validity
X ray analysis
X rays
X-ray crystallography
X-ray diffraction
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Description
Summary:Assignment of complex molecular structures from nuclear magnetic resonance (NMR) data can be prone to interpretational mistakes. Residual dipolar couplings and residual chemical shift anisotropy provide a spatial view of the relative orientations between bonds and chemical shielding tensors, respectively, regardless of separation. Consequently, these data constitute a reliable reporter of global structural validity. Anisotropic NMR parameters can be used to evaluate investigators' structure proposals or structures generated by computer-assisted structure elucidation. Application of the method to several complex structure assignment problems shows promising results that signal a potential paradigm shift from conventional NMR data interpretation, which may be of particular utility for compounds not amenable to x-ray crystallography.
ISSN:0036-8075
1095-9203
DOI:10.1126/science.aam5349