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.


Published in:
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 132, 8, 2564+
Year:
2010
Publisher:
AMER CHEMICAL SOC
ISSN:
0002-7863
Laboratories:




 Record created 2015-01-08, last modified 2018-03-17


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