University of Oulu

M. Selent, J. Nyman, J. Roukala, M. Ilczyszyn, R. Oilunkaniemi, P. J. Bygrave, R. Laitinen, J. Jokisaari, G. M. Day, P. Lantto, Chem. Eur. J. 2017, 23, 5258. DOI: 10.1002/chem.201604797

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

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Author: Selent, Marcin1,2; Nyman, Jonas3; Roukala, Juho1;
Organizations: 1NMR Research Unit Faculty of Science University of Oulu Oulu Finland
2Faculty of Chemistry Wrocław University Wrocław Poland
3Computational Systems Chemistry, School of Chemistry University of Southampton Southampton UK
4Laboratory of Inorganic Chemistry University of Oulu Oulu Finland
Format: article
Version: accepted version
Access: embargoed
Persistent link: http://urn.fi/urn:nbn:fi-fe201706027018
Language: English
Published: Wiley, 2017
Publish Date: 2018-01-23
Description:

Abstract

We present an approach for the structure determination of clathrates using NMR spectroscopy of enclathrated xenon to select froma 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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Series: Chemistry: a european journal
ISSN: 0947-6539
ISSN-E: 1521-3765
ISSN-L: 0947-6539
Volume: 23
Issue: 22
Pages: 5258 - 5269
DOI: 10.1002/chem.201604797
OADOI: https://oadoi.org/10.1002/chem.201604797
Type of Publication: A1 Journal article – refereed
Field of Science: 116 Chemical sciences
114 Physical sciences
Subjects:
Funding: The work reported here has been financially supported by the European Research Council under the European Union’s Sev- enth Framework Programme (FP/2007-2013)/ERC Grant Agree- ment no. 307358, ERC-stG-2012-ANGLE(J.N.,G.D.), by the Magnus EhrnroothFoundation and NGS-NANO (M.S.), and by the Academy of Finlandproject no.s. 125316, 218191, 255641, and 285666(P. L.).
Academy of Finland Grant Number: 125316
218191
255641
285666
Detailed Information: 125316 (Academy of Finland Funding decision)
218191 (Academy of Finland Funding decision)
255641 (Academy of Finland Funding decision)
285666 (Academy of Finland Funding decision)
Copyright information: © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim. Published in this repository with the kind permission of the publisher.