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- Title
Understanding a Host-Guest Model System through <sup>129</sup>Xe NMR Spectroscopic Experiments and Theoretical Studies.
- Authors
Dubost, Emmanuelle; Dognon, Jean‐Pierre; Rousseau, Bernard; Milanole, Gaëlle; Dugave, Christophe; Boulard, Yves; Léonce, Estelle; Boutin, Céline; Berthault, Patrick
- 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.
- Subjects
SUPRAMOLECULAR chemistry; HOST-guest chemistry; NUCLEAR magnetic resonance spectroscopy; QUANTUM chemistry; XENON
- Publication
Angewandte Chemie International Edition, 2014, Vol 53, Issue 37, p9837
- ISSN
1433-7851
- Publication type
Article
- DOI
10.1002/anie.201405349