Journal
CHEMISTRY-A EUROPEAN JOURNAL
Volume 23, Issue 22, Pages 5258-5269Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/chem.201604797
Keywords
computational chemistry; crystal structure prediction; density functional theory; first principles modelling; Xe NMR spectroscopy
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Funding
- European Research Council under European Union/ERC [307358, ERC-stG-2012-ANGLE]
- Magnus Ehrnrooth Foundation
- NGS-NANO
- Academy of Finland [125316, 218191, 255641, 285666]
- Academy of Finland (AKA) [218191, 255641, 285666, 125316, 125316, 285666, 218191, 255641] Funding Source: Academy of Finland (AKA)
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An approach is presented 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 Xe-129 NMR spectroscopy. The high sensitivity of the Xe-129 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 one predicted crystal structure was found, 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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