Powder Crystallography by Combined Crystal Structure Prediction and High-Resolution H-1 Solid-State NMR Spectroscopy
A fast method for crystal structure determination Using crystal structure prediction and solid-state H-1 NMI is presented. This technique does not need any prior knowledge except the chemical formula; resonance assignment is not necessary. Starting from an ensemble of predicted crystal structures for powdered thymol, comparison between experimental and calculated H-1 solid-state isotropic NMR chemical shifts is sufficient to determine which predicted structure corresponds to the powder under study. The same approach using proton-proton spin-diffusion data is successful and can be used for cross-validation.
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Salager, E., Day, G. M., Stein, R. S., Pickard, C. J., Elena, B., & Emsley, L. (2010). Powder Crystallography by Combined Crystal Structure Prediction and High-Resolution H-1 Solid-State NMR Spectroscopy. Journal of the American Chemical Society, 132(8), 2564–2566. https://doi.org/10.1021/ja909449k
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WOS:000275117900035
2010
132
8
2564
2566
REVIEWED
OTHER