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.

De novo crystal structure determination from machine learned chemical shifts

Martins Balodis, Manuel Cordova, Albert Hofstetter, Graeme M. Day, Lyndon Emsley

Journal of the American Chemical Society, 144, 16, 7215-7223 (2022).

Combining forces: complementary techniques brought together to determine tricky crystal structures

Graeme M. Day

Acta Cryst. B76, 294-295 (2020) (scientific commentary)

Crystal structure determination of an elusive methanol solvate–hydrate of catechin using crystal structure prediction and NMR crystallography

Marta K. Dudek, Piotr Paluch, Justyna Śniechowska, Karol P. Nartowski, Graeme M. Day and Marek J. Potrzebowski

CrystEngComm, 22, 4969-4981 (2020)

CrystEngComm HOT article!

Undestanding the formation of apremilast cocrystals

Marta K. Dudek, Ewelina Wielgus, Piotr Paluch, Justyna Sniechowska, Maciej Kostrzewa, Graeme M. Day, Grzegorz D. Bujacz and Marek J. Potrzebowski

Acta Crystallographica B, 75, 803-814 (2019)

Rapid structure determination of molecular solids using chemical shifts directed by unambiguous prior constraints

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, 141, 16624-16634 (2019)

Clathrate structure determination by combining crystal structure prediction with computational and experimental 129Xe NMR spectroscopy

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)