NMR experiments can provide structural information about the relative positions of nuclei. NMR crystallography is an approach to use solid state NMR to determine the structures of crystals, as an alternative to diffraction-based methods. This can be important where crystals of the size or quality needed for diffraction are difficult to obtain.
It is not possible to directly determine a crystal structure from NMR, but the information can distinguish between candidate structures. We have been developing a methodology based on crystal structure prediction to provide trial structures for assessment against NMR data.
Albert Hofstetter, Martins Balodis, Federico M. Paruzzo, Cory M. Widdifield, Gabriele Stevanato, Arthur C. Pinon, Peter J. Bygrave, Graeme M. Day and Lyndon Emsley
Journal of the American Chemical Society, published online (2019)
Marcin Selent, Jonas Nyman, Juho Roukala, Marek Ilczyszyn, Raija Oilunkaniemi, Peter J. Bygrave, Risto Laitinen, Jukka Jokisaari, Graeme M. Day and Perttu Lantto
Chemistry - A European Journal, 23, 5258-5269 (2017)
Jonas Nyman and Graeme M. Day
Crystal Growth & Design, 16, 6479-6493 (2016)
Joshua D. Hartman, Ryan A. Kudla, Graeme M. Day, Leonard J. Mueller and Gregory J. O. Beran
Physical Chemistry Chemical Physics, 18, 21686-21709 (2016)
M. Baias, C. M. Widdifield, J.-N. Dumez, H. P. G. Thompson, T. G. Cooper, E. Salager, S. Bassil, R. S. Stein, A. Lesage, G. M. Day, and L. Emsley
Physical Chemistry Chemical Physics, 15, 8069-8080 (2013)
E. Salager, G. M. Day, R. S. Stein, C. J. Pickard, B. Elena and L. Emsley
Journal of the American Chemical Society, 132, 2564-2566 (2010)