NMR Crystallography

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)

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, J.-M. Dumez, P. H. Svensson, S. Schantz, G. M. Day and L. Emsley

Journal of the American Chemical Society, 135, 17501-17507 (2013)

Highlighted in C&E News.

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)