Resolving structures from powders by NMR crystallography using combined proton spin diffusion and plane wave DFT calculations

Pickard, Chris J.Salager, ElodiePintacuda, GuidoElena, BenedicteEmsley, Lyndon2015-01-082015-01-082015-01-08200710.1021/ja071829hhttps://infoscience.epfl.ch/handle/20.500.14299/110065WOS:000248185500003We 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.Resolving structures from powders by NMR crystallography using combined proton spin diffusion and plane wave DFT calculationstext::journal::journal article::research article