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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
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.
0021-9606
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.
bcc5a80a-e5c5-4e0e-9a9a-249d036747c3
Whipham, James
27ba091b-cbc5-40c6-914a-6ab9362c9c2c
Moustafa, Gamal
1a452cdc-4856-4243-9864-b391fb115f07
Sabba, Mohamed
bef5e5e8-18b2-43d9-8969-4a9b25bb8691
Gong, Weidong
5e7fd497-7caa-4f9c-9b5e-b18e3abeecdb
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).

Record type: Article

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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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. Publisher Copyright: © 2022 Author(s).

Identifiers

Local EPrints ID: 470371
URI: http://eprints.soton.ac.uk/id/eprint/470371
ISSN: 0021-9606
PURE UUID: c55f81be-5fba-40ab-aa0d-6621e68ff034
ORCID for Gamal Moustafa: ORCID iD orcid.org/0000-0002-9940-0033
ORCID for Mohamed Sabba: ORCID iD orcid.org/0000-0003-2707-1821
ORCID for Christian Bengs: ORCID iD orcid.org/0000-0002-0196-7817
ORCID for Malcolm H. Levitt: ORCID iD orcid.org/0000-0001-9878-1180

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Date deposited: 07 Oct 2022 16:33
Last modified: 17 Mar 2024 07:30

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Contributors

Author: James Whipham
Author: Gamal Moustafa ORCID iD
Author: Mohamed Sabba ORCID iD
Author: Weidong Gong
Author: Christian Bengs ORCID iD

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