Enhanced NMR Discrimination of Pharmaceutically Relevant Molecular Crystal Forms through Fragment-Based Ab Initio Chemical Shift Predictions

[Image: see text] Chemical shift prediction plays an important role in the determination or validation of crystal structures with solid-state nuclear magnetic resonance (NMR) spectroscopy. One of the fundamental theoretical challenges lies in discriminating variations in chemical shifts resulting fr...

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Detalles Bibliográficos
Autores principales: Hartman, Joshua D., Day, Graeme M., Beran, Gregory J. O.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2016
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5095663/
https://www.ncbi.nlm.nih.gov/pubmed/27829821
http://dx.doi.org/10.1021/acs.cgd.6b01157

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5095663/
https://www.ncbi.nlm.nih.gov/pubmed/27829821
http://dx.doi.org/10.1021/acs.cgd.6b01157

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