J. Am. Chem. Soc., 129 (29), 8932 -8933, 2007.
Resolving Structures from Powders by NMR Crystallography Using Combined Proton Spin Diffusion and Plane Wave DFT Calculations
Chris J. Pickard, Elodie Salager, Guido Pintacuda, Bénédicte Elena, and Lyndon Emsley*
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 Å 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.