Cross-correlation effects in the solution NMR spectra of near equivalent spin-1/2 pairs
Cross-correlation effects in the solution NMR spectra of near equivalent spin-1/2 pairs
The nuclear magnetic resonance (NMR) spectra of spin-1/2 pairs contain four peaks, with two inner peaks much stronger than the outer peaks in the near-equivalence regime. We have observed that the strong inner peaks have significantly different linewidths when measurements were performed on a 13C2-labelled triyne derivative. This linewidth difference may be attributed to strong cross-correlation effects. We develop the theory of cross-correlated relaxation in the case of near-equivalent homonuclear spin-1/2 pairs, in the case of a molecule exhibiting strongly anisotropic rotational diffusion. Good agreement is found with the experimental NMR lineshapes.
Whipham, James
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Moustafa, Gamal
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Sabba, Mohamed
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Gong, Weidong
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Bengs, Christian
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Levitt, Malcolm H.
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14 September 2022
Whipham, James
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Moustafa, Gamal
1a452cdc-4856-4243-9864-b391fb115f07
Sabba, Mohamed
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Gong, Weidong
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Bengs, Christian
cd3282d0-27ad-444f-bcb4-70eeab0029b9
Levitt, Malcolm H.
bcc5a80a-e5c5-4e0e-9a9a-249d036747c3
Whipham, James, Moustafa, Gamal, Sabba, Mohamed, Gong, Weidong, Bengs, Christian and Levitt, Malcolm H.
(2022)
Cross-correlation effects in the solution NMR spectra of near equivalent spin-1/2 pairs.
The Journal of Chemical Physics, 157 (10), [104112].
(doi:10.1063/5.0107221).
Abstract
The nuclear magnetic resonance (NMR) spectra of spin-1/2 pairs contain four peaks, with two inner peaks much stronger than the outer peaks in the near-equivalence regime. We have observed that the strong inner peaks have significantly different linewidths when measurements were performed on a 13C2-labelled triyne derivative. This linewidth difference may be attributed to strong cross-correlation effects. We develop the theory of cross-correlated relaxation in the case of near-equivalent homonuclear spin-1/2 pairs, in the case of a molecule exhibiting strongly anisotropic rotational diffusion. Good agreement is found with the experimental NMR lineshapes.
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5.0107221
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In preparation date: 12 August 2022
Accepted/In Press date: 12 August 2022
e-pub ahead of print date: 9 September 2022
Published date: 14 September 2022
Additional Information:
Funding Information:
We thank Laurynas Dagys for insightful discussions on both experiment and theory. This research was supported by the European Research Council (Grant No. 786707-FunMagResBeacons) and EPSRC-UK (Grant Nos. EP/P030491/1 and EP/P009980/1). We also acknowledge the IRIDIS High-Performance Computing Facility and associated support services at the University of Southampton.
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© 2022 Author(s).
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Local EPrints ID: 470371
URI: http://eprints.soton.ac.uk/id/eprint/470371
ISSN: 0021-9606
PURE UUID: c55f81be-5fba-40ab-aa0d-6621e68ff034
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Date deposited: 07 Oct 2022 16:33
Last modified: 06 Jun 2024 04:03
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Author:
James Whipham
Author:
Mohamed Sabba
Author:
Christian Bengs
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