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Measuring multiple 17O-13C J-couplings in naphthalaldehydic acid: a combined solid state NMR and density functional theory approach

Abstract:

A combined multinuclear solid state NMR and gauge included projected augmented wave, density functional theory (GIPAW DFT) computational approach is evaluated to determine the four heteronuclear 1J(13C,17O) couplings in solid 17O enriched naphthalaldehydic acid. Direct multi-field 17O magic angle spinning (MAS), triple quantum MAS (3QMAS) and double rotation (DOR) experiments are initially utilised to evaluate the accuracy of the DFT approximations used in the calculation of the isotropic che...

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Publication status:
Published
Peer review status:
Peer reviewed

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Publisher copy:
10.1039/c9cp03977e

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Role:
Author
ORCID:
0000-0001-9315-8250
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Department:
MATERIALS
Sub department:
Materials
Role:
Author
ORCID:
0000-0002-1896-0101
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Name:
Engineering & Physical Sciences Research Council
Grant:
EP/M022501/1
Publisher:
Royal Society of Chemistry
Journal:
Physical Chemistry Chemical Physics More from this journal
Volume:
22
Issue:
6
Pages:
3400-3413
Place of publication:
England
Publication date:
2020-01-24
Acceptance date:
2020-01-06
DOI:
EISSN:
1463-9084
ISSN:
1463-9076
Pmid:
31984388
Language:
English
Keywords:
Pubs id:
1085135
Local pid:
pubs:1085135
Deposit date:
2020-03-08

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