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Understanding a Host–Guest Model System through 129 Xe NMR Spectroscopic Experiments and Theoretical Studies
Author(s) -
Dubost Emmanuelle,
Dog JeanPierre,
Rousseau Bernard,
Milanole Gaëlle,
Dugave Christophe,
Boulard Yves,
Léonce Estelle,
Boutin Céline,
Berthault Patrick
Publication year - 2014
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.201405349
Subject(s) - xenon , supramolecular chemistry , van der waals force , chemistry , nmr spectra database , decomposition , spectral line , quantum chemistry , chemical physics , computational chemistry , molecule , physics , organic chemistry , quantum mechanics
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 H 2 O 2 probe, as modeled by quantum chemistry with complementary‐orbital, topological, and energy‐decomposition analyses, is in excellent agreement with that observed in hyperpolarized 129 Xe NMR spectra. This approach can be extended to other van der Waals complexes involving heavy atoms.