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An internuclear J-coupling of 3He induced by molecular confinement

An internuclear J-coupling of 3He induced by molecular confinement
An internuclear J-coupling of 3He induced by molecular confinement
The solution-state 13C NMR spectrum of the endofullerene 3He@C60 displays a doublet structure due to a J-coupling of magnitude 77.5 ± 0.2 mHz at 340K between the 3He nucleus and a 13C nucleus of the enclosing carbon surface. The J-coupling increases in magnitude with increasing temperature. Quantum chemistry calculations successfully predict the approximate magnitude of the coupling. This observation shows that the mutual proximity of molecular or atomic species is sufficient to induce a finite scalar nuclear spin-spin coupling, providing that translational motion is restricted by confinement. The phenomenon may have applications to the study of surface interactions and to mechanically bound species.
0002-7863
16926–16929
Bacanu, George Razvan
181f3a56-e8da-445f-b9c6-c8ead171433f
Rantaharju, Jyrki
3e150a26-27de-460f-bb8d-56053a080618
Hoffman, Gabriela
8b98ba1c-ee09-4922-82e4-a9240aa12e64
Walkey, Mark
432139de-52cb-4e28-9ad0-b254e0523775
Bloodworth, Sally
943160fc-1b70-4c29-b2e3-b7785cee8a0c
Concistre, Maria
ec95c9d4-ecb8-4c28-a464-8c3adba9e86d
Whitby, Richard J.
45632236-ab00-4ad0-a02d-6209043e818b
Levitt, Malcolm H.
bcc5a80a-e5c5-4e0e-9a9a-249d036747c3
Bacanu, George Razvan
181f3a56-e8da-445f-b9c6-c8ead171433f
Rantaharju, Jyrki
3e150a26-27de-460f-bb8d-56053a080618
Hoffman, Gabriela
8b98ba1c-ee09-4922-82e4-a9240aa12e64
Walkey, Mark
432139de-52cb-4e28-9ad0-b254e0523775
Bloodworth, Sally
943160fc-1b70-4c29-b2e3-b7785cee8a0c
Concistre, Maria
ec95c9d4-ecb8-4c28-a464-8c3adba9e86d
Whitby, Richard J.
45632236-ab00-4ad0-a02d-6209043e818b
Levitt, Malcolm H.
bcc5a80a-e5c5-4e0e-9a9a-249d036747c3

Bacanu, George Razvan, Rantaharju, Jyrki, Hoffman, Gabriela, Walkey, Mark, Bloodworth, Sally, Concistre, Maria, Whitby, Richard J. and Levitt, Malcolm H. (2020) An internuclear J-coupling of 3He induced by molecular confinement. Journal of the American Chemical Society, 142 (40), 16926–16929. (doi:10.1021/jacs.0c08586).

Record type: Article

Abstract

The solution-state 13C NMR spectrum of the endofullerene 3He@C60 displays a doublet structure due to a J-coupling of magnitude 77.5 ± 0.2 mHz at 340K between the 3He nucleus and a 13C nucleus of the enclosing carbon surface. The J-coupling increases in magnitude with increasing temperature. Quantum chemistry calculations successfully predict the approximate magnitude of the coupling. This observation shows that the mutual proximity of molecular or atomic species is sufficient to induce a finite scalar nuclear spin-spin coupling, providing that translational motion is restricted by confinement. The phenomenon may have applications to the study of surface interactions and to mechanically bound species.

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Restricted to Repository staff only until 18 September 2021.
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Accepted/In Press date: 18 September 2020
e-pub ahead of print date: 18 September 2020
Published date: 7 October 2020

Identifiers

Local EPrints ID: 444028
URI: http://eprints.soton.ac.uk/id/eprint/444028
ISSN: 0002-7863
PURE UUID: bb76cf0b-61b2-4051-8ff1-c75095eda6c4
ORCID for Sally Bloodworth: ORCID iD orcid.org/0000-0003-2219-3635
ORCID for Richard J. Whitby: ORCID iD orcid.org/0000-0002-9891-5502
ORCID for Malcolm H. Levitt: ORCID iD orcid.org/0000-0001-9878-1180

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Date deposited: 22 Sep 2020 16:54
Last modified: 17 Mar 2021 02:37

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Contributors

Author: George Razvan Bacanu
Author: Gabriela Hoffman
Author: Mark Walkey
Author: Maria Concistre

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