Journal of the American Chemical Society, Vol.129, No.29, 8932-8932, 2007
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.