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231225s2021 xx |||||o 00| ||eng c |
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|a 10.1002/mrc.5141
|2 doi
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|a pubmed24n1362.xml
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|a (DE-627)NLM321741277
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|a (NLM)33615550
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|a DE-627
|b ger
|c DE-627
|e rakwb
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|a eng
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|a Chen, Chia-Hsin
|e verfasserin
|4 aut
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|a Looking into the dynamics of molecular crystals of ibuprofen and terephthalic acid using 17 O and 2 H nuclear magnetic resonance analyses
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|c 2021
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
|b cr
|2 rdacarrier
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|a Date Completed 09.09.2021
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|a Date Revised 03.04.2024
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2021 The Authors. Magnetic Resonance in Chemistry published by John Wiley & Sons Ltd.
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|a Oxygen-17 and deuterium are two quadrupolar nuclei that are of interest for studying the structure and dynamics of materials by solid-state nuclear magnetic resonance (NMR). Here, 17 O and 2 H NMR analyses of crystalline ibuprofen and terephthalic acid are reported. First, improved 17 O-labelling protocols of these molecules are described using mechanochemistry. Then, dynamics occurring around the carboxylic groups of ibuprofen are studied considering variable temperature 17 O and 2 H NMR data, as well as computational modelling (including molecular dynamics simulations). More specifically, motions related to the concerted double proton jump and the 180° flip of the H-bonded (-COOH)2 unit in the crystal structure were looked into, and it was found that the merging of the C=O and C-OH 17 O resonances at high temperatures cannot be explained by the sole presence of one of these motions. Lastly, preliminary experiments were performed with a 2 H-17 O diplexer connected to the probe. Such configurations can allow, among others, 2 H and 17 O NMR spectra to be recorded at different temperatures without needing to tune or to change probe configurations. Overall, this work offers a few leads which could be of use in future studies of other materials using 17 O and 2 H NMR
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|a Journal Article
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|a GIPAW
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|a deuterium
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|a diplexer
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|a dynamics
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|a hydrogen bonding
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|a molecular crystals
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|a molecular dynamics
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|a oxygen-17
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|a solid state NMR
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4 |
|a tautomerism
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|a Goldberga, Ieva
|e verfasserin
|4 aut
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|a Gaveau, Philippe
|e verfasserin
|4 aut
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|a Mittelette, Sébastien
|e verfasserin
|4 aut
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|a Špačková, Jessica
|e verfasserin
|4 aut
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|a Mullen, Chuck
|e verfasserin
|4 aut
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|a Petit, Ivan
|e verfasserin
|4 aut
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|a Métro, Thomas-Xavier
|e verfasserin
|4 aut
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|a Alonso, Bruno
|e verfasserin
|4 aut
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|a Gervais, Christel
|e verfasserin
|4 aut
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|a Laurencin, Danielle
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Magnetic resonance in chemistry : MRC
|d 1985
|g 59(2021), 9-10 vom: 28. Sept., Seite 975-990
|w (DE-627)NLM098179667
|x 1097-458X
|7 nnns
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| 773 |
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|g volume:59
|g year:2021
|g number:9-10
|g day:28
|g month:09
|g pages:975-990
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|u http://dx.doi.org/10.1002/mrc.5141
|3 Volltext
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