Université de Lyon, Centre de RMN à très hauts champs, CNRS/ENS Lyon/UCBL, 5 rue de la Doua, 69100 Villeurbanne, France.
J Am Chem Soc. 2010 Mar 3;132(8):2564-6. doi: 10.1021/ja909449k.
A fast method for crystal structure determination using crystal structure prediction and solid-state (1)H 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 (1)H 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.
本文提出了一种利用晶体结构预测和固态（1）H NMR 快速确定晶体结构的方法。该技术除了化学公式外不需要任何先验知识；不需要进行共振分配。从粉末百里酚的预测晶体结构的集合开始，实验和计算（1）H 固态各向同性 NMR 化学位移之间的比较足以确定哪个预测结构对应于研究中的粉末。使用质子-质子自旋扩散数据的相同方法是成功的，并可用于交叉验证。
