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.


Published in:
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 129, 29, 8932+
Year:
2007
Publisher:
AMER CHEMICAL SOC
ISSN:
0002-7863
Laboratories:




 Record created 2015-01-08, last modified 2018-03-17


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