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Reducing the computational cost of NMR crystallography of organic powders at natural isotopic abundance with the help of 13C‐13C dipolar couplings

Abstract:

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 1H chemical shifts have already demonstrated great potential for structure determination of organic powders, but limitations still persist. In this study, we discuss the possibility of using 13C‐13C dipolar couplings quantified on powd...

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Publication status:
Published
Peer review status:
Peer reviewed

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Publisher copy:
10.1002/mrc.4848

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Publisher:
Wiley Publisher's website
Journal:
Magnetic Resonance in Chemistry Journal website
Volume:
57
Issue:
5
Pages:
256-264
Publication date:
2019-03-11
Acceptance date:
2019-02-02
DOI:
EISSN:
1097-458X
ISSN:
0749-1581
Pmid:
30735578
Source identifiers:
985356
Language:
English
Keywords:
Pubs id:
pubs:985356
UUID:
uuid:1f05c269-09c5-4d04-b034-5a6c5ed75d3a
Local pid:
pubs:985356
Deposit date:
2019-07-29

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