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240119s2024 xx |||||o 00| ||eng c |
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|a 10.1002/mrc.5425
|2 doi
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|a eng
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|a Toomey, Ryan
|e verfasserin
|4 aut
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|a Distinguishing between COOH, COO- , and hydrogen disordered COOH sites in solids with 13 C chemical shift anisotropy and T1 measurements
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|c 2024
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|a Text
|b txt
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|a ƒaComputermedien
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|a ƒa Online-Ressource
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|a Date Revised 11.02.2024
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2024 John Wiley & Sons, Ltd.
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|a Since 1993, it has been known that 13 C chemical shift tensor (i.e., δ11 , δ22 , and δ33 ) provides information sufficient to distinguish between COOH and COO- sites. Herein, four previously unreported metrics are proposed for differentiating COOH/COO- moieties. A new relationship is also introduced that correlates the asymmetry (i.e., δ11 -δ22 ) of COOH sites to the proximity of hydrogen bond donating partners within 2.6 Å with high accuracy (±0.05 Å). Conversely, a limitation to all proposed metrics is that they fail to distinguish between COO- and hydrogen disordered COOH sites. To reconcile this omission, a new approach is proposed based on T1 measurements of both 1 H and 13 C. The 13 C T1 values are particularly sensitive with the T1 for hydrogen disordered COOH moieties found to be nearly six times smaller than T1 's from COO- sites
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|a Journal Article
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|a COOH
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|a T1 relaxation
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| 650 |
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|a chemical shift anisotropy
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| 650 |
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|a hydrogen disorder
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|a Powell, Jacob
|e verfasserin
|4 aut
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| 700 |
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|a Cheever, Jacob
|e verfasserin
|4 aut
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| 700 |
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|a Harper, James K
|e verfasserin
|4 aut
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|i Enthalten in
|t Magnetic resonance in chemistry : MRC
|d 1985
|g 62(2024), 3 vom: 15. Feb., Seite 190-197
|w (DE-627)NLM098179667
|x 1097-458X
|7 nnns
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| 773 |
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|g volume:62
|g year:2024
|g number:3
|g day:15
|g month:02
|g pages:190-197
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|u http://dx.doi.org/10.1002/mrc.5425
|3 Volltext
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