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Clathrate structure determination by combining crystal structure prediction with computational and experimental 129Xe NMR spectroscopy

Clathrate structure determination by combining crystal structure prediction with computational and experimental 129Xe NMR spectroscopy
Clathrate structure determination by combining crystal structure prediction with computational and experimental 129Xe NMR spectroscopy
We present an approach for the structure determination of clathrates using NMR spectroscopy of enclathrated xenon to select from a set of predicted crystal structures. Crystal structure prediction methods have been used to generate an ensemble of putative structures of o- and m-fluorophenol, whose previously unknown clathrate structures have been studied by 129Xe NMR spectroscopy. The high sensitivity of the 129Xe chemical shift tensor to the chemical environment and shape of the crystalline cavity makes it ideal as a probe for porous materials. The experimental powder NMR spectra can be used to directly confirm or reject hypothetical crystal structures generated by computational prediction, whose chemical shift tensors have been simulated using density functional theory. For each fluorophenol isomer we find one predicted crystal structure whose measured and computed chemical shift tensors agree within experimental and computational error margins and these are thus proposed as the true fluorophenol xenon clathrate structures.
0947-6539
5258-5269
Selent, Marcin
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Nyman, Jonas
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Roukala, Juho
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Ilczyszyn, Marek
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Oilunkaniemi, Raija
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Bygrave, Peter
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Laitinen, Risto
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Jokisaari, Jukka
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Day, Graeme
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Lantto, Perttu
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Selent, Marcin
fabbd818-685a-4fa3-afea-3776f2b1d24f
Nyman, Jonas
0feff679-4e4f-4205-9ef9-6a4458ff2fc9
Roukala, Juho
383d4ad5-7e0c-4cc0-8855-da907c6035b5
Ilczyszyn, Marek
c48bca3e-7e56-4a2a-a469-e3fb29af2a5a
Oilunkaniemi, Raija
e3ef11ed-5df8-445b-8e6f-672e5dd2d221
Bygrave, Peter
5b60f2a0-1477-43f6-a6a4-aa5a2804a549
Laitinen, Risto
1ed98c71-5e2f-4f4c-b99a-fdfe1f5e69a1
Jokisaari, Jukka
f3847843-dad9-4fa8-bd75-de1a2c0799bc
Day, Graeme
e3be79ba-ad12-4461-b735-74d5c4355636
Lantto, Perttu
36f9c57b-3d28-4e5d-949e-947d25112cc6

Selent, Marcin, Nyman, Jonas, Roukala, Juho, Ilczyszyn, Marek, Oilunkaniemi, Raija, Bygrave, Peter, Laitinen, Risto, Jokisaari, Jukka, Day, Graeme and Lantto, Perttu (2017) Clathrate structure determination by combining crystal structure prediction with computational and experimental 129Xe NMR spectroscopy. Chemistry - A European Journal, 23 (22), 5258-5269. (doi:10.1002/chem.201604797).

Record type: Article

Abstract

We present an approach for the structure determination of clathrates using NMR spectroscopy of enclathrated xenon to select from a set of predicted crystal structures. Crystal structure prediction methods have been used to generate an ensemble of putative structures of o- and m-fluorophenol, whose previously unknown clathrate structures have been studied by 129Xe NMR spectroscopy. The high sensitivity of the 129Xe chemical shift tensor to the chemical environment and shape of the crystalline cavity makes it ideal as a probe for porous materials. The experimental powder NMR spectra can be used to directly confirm or reject hypothetical crystal structures generated by computational prediction, whose chemical shift tensors have been simulated using density functional theory. For each fluorophenol isomer we find one predicted crystal structure whose measured and computed chemical shift tensors agree within experimental and computational error margins and these are thus proposed as the true fluorophenol xenon clathrate structures.

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Accepted/In Press date: 10 January 2017
e-pub ahead of print date: 14 February 2017
Published date: 19 April 2017
Organisations: Computational Systems Chemistry

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Local EPrints ID: 404518
URI: https://eprints.soton.ac.uk/id/eprint/404518
ISSN: 0947-6539
PURE UUID: 53a026bb-97c9-4eb4-a8ce-5013bfcaa8a8
ORCID for Graeme Day: ORCID iD orcid.org/0000-0001-8396-2771

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Date deposited: 11 Jan 2017 10:34
Last modified: 10 Sep 2019 05:09

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