Reducing the computational cost of NMR crystallography of organic powders at natural isotopic abundance with the help of
13C
NMR
crystal structure prediction
crystallography
dipolar coupling
dynamic nuclear polarization
natural abundance
Journal
Magnetic resonance in chemistry : MRC
ISSN: 1097-458X
Titre abrégé: Magn Reson Chem
Pays: England
ID NLM: 9882600
Informations de publication
Date de publication:
05 2019
05 2019
Historique:
received:
01
10
2018
revised:
22
01
2019
accepted:
02
02
2019
pubmed:
9
2
2019
medline:
9
2
2019
entrez:
9
2
2019
Statut:
ppublish
Résumé
Structure determination of functional organic compounds remains a formidable challenge when the sample exists as a powder. Nuclear magnetic resonance crystallography approaches based on the comparison of experimental and Density Functional Theory (DFT)-computed
Types de publication
Journal Article
Research Support, Non-U.S. Gov't
Langues
eng
Sous-ensembles de citation
IM
Pagination
256-264Subventions
Organisme : Engineering and Physical Sciences Research Council
ID : EP/M022501/1
Pays : International
Organisme : H2020 European Research Council
ID : 758498
Pays : International
Informations de copyright
© 2019 John Wiley & Sons, Ltd.