Powder Crystallography by Combined Crystal Structure Prediction and High-Resolution 1 H Solid-State NMR Spectroscopy
2010; American Chemical Society; Volume: 132; Issue: 8 Linguagem: Inglês
10.1021/ja909449k
ISSN1943-2984
AutoresElodie Salager, Graeme M. Day, Robin S. Stein, Chris J. Pickard, Bénédicte Elena‐Herrmann, Lyndon Emsley,
Tópico(s)Chemical Synthesis and Characterization
ResumoA fast method for crystal structure determination using crystal structure prediction and solid-state 1H NMR 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 1H 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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