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Understanding a Host–Guest Model System through 129Xe NMR Spectroscopic Experiments and Theoretical Studies†

Emmanuelle Dubost 1 Jean-Pierre Dognon 2 Bernard Rousseau 1 Gaëlle Milanole 1 Christophe Dugave 1 Yves Boulard 3 Estelle Léonce 3 Céline Boutin 3 Patrick Berthault 3
2 LCMCE - Laboratoire de Chimie Moléculaire et de Catalyse pour l'Energie (ex LCCEF)
NIMBE UMR 3685 - Nanosciences et Innovation pour les Matériaux, la Biomédecine et l'Energie (ex SIS2M)
3 LSDRM - Laboratoire Structure et Dynamique par Résonance Magnétique (LCF)
NIMBE UMR 3685 - Nanosciences et Innovation pour les Matériaux, la Biomédecine et l'Energie (ex SIS2M)
Abstract : Gaining an understanding of the nature of host–guest interactions in supramolecular complexes involving heavy atoms is a difficult task. Described herein is a robust simulation method applied to complexes between xenon and members of a cryptophane family. The calculated chemical shift of xenon caged in a H2O2 probe, as modeled by quantum chemistry with complementary-orbital, topological, and energy-decomposition analyses, is in excellent agreement with that observed in hyperpolarized 129Xe NMR spectra. This approach can be extended to other van der Waals complexes involving heavy atoms.
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https://hal.archives-ouvertes.fr/hal-01157472
Contributor : Serge Palacin <>
Submitted on : Thursday, May 28, 2015 - 9:20:19 AM
Last modification on : Tuesday, November 3, 2020 - 9:50:49 AM

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Emmanuelle Dubost, Jean-Pierre Dognon, Bernard Rousseau, Gaëlle Milanole, Christophe Dugave, et al.. Understanding a Host–Guest Model System through 129Xe NMR Spectroscopic Experiments and Theoretical Studies†. Angewandte Chemie International Edition, Wiley-VCH Verlag, 2014, 53, pp.9837-9840. ⟨10.1002/anie.201405349⟩. ⟨hal-01157472⟩

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