Understanding a Host–Guest Model System through 129Xe NMR Spectroscopic Experiments and Theoretical Studies |
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| Authors: | Emmanuelle Dubost Jean‐Pierre Dognon Bernard Rousseau Gaëlle Milanole Christophe Dugave Yves Boulard Estelle Léonce Céline Boutin Patrick Berthault |
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| Affiliation: | 1. iBiTec‐S/SCBM, LabEx LERMIT, CEA Saclay, 91191 Gif‐sur‐Yvette (France);2. Laboratoire de Chimie Moléculaire et Catalyse pour l'Energie, IRAMIS/NIMBE, URA 3299 CEA/CNRS, CEA Saclay, 91191 Gif‐sur‐Yvette (France);3. Laboratoire Structure et Dynamique par Résonance Magnétique, IRAMIS/NIMBE, URA 3299 CEA/CNRS, CEA Saclay, 91191 Gif‐sur‐Yvette (France) |
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| 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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| Keywords: | cryptophanes host– guest systems NMR spectroscopy quantum chemistry xenon |
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