Powder Crystallography by Combined Crystal Structure Prediction and High-Resolution 1H Solid-State NMR Spectroscopy

详细信息    查看全文

• 作者：Elodie Salager ; Graeme M. Day ; Robin S. Stein ; Chris J. Pickard ; Bndicte Elena ; Lyndon Emsley
• 刊名：Journal of the American Chemical Society
• 出版年：2010
• 出版时间：March 3, 2010
• 年：2010
• 卷：132
• 期：8
• 页码：2564-2566
• 全文大小：184K
• 年卷期：v.132,no.8(March 3, 2010)
• ISSN：1520-5126

文摘

A 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.