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research article
Resolving structures from powders by NMR crystallography using combined proton spin diffusion and plane wave DFT calculations
We report a method that combines measured solid-state NMR chemical shifts and first principles calculations to resolve the crystal structure of a powdered crystalline solid to within 0.13 A of the known structure. The validity of this process is confirmed by comparing the DFT calculated chemical shifts with the experimentally measured shifts, where we observe a substantial improvement in the agreement between the calculations and experiments before and after the DFT structure optimization.
Type
research article
Web of Science ID
WOS:000248185500003
Authors
Publication date
2007
Publisher
Published in
Volume
129
Issue
29
Start page
8932
End page
8933
Peer reviewed
REVIEWED
EPFL units
Available on Infoscience
January 8, 2015
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