Understanding a Host–Guest Model System through 129Xe NMR Spectroscopic Experiments and Theoretical Studies1. (22nd July 2014)

• Record Type: Journal Article
• Authors: Dubost, Emmanuelle; Dognon, Jean‐Pierre; Rousseau, Bernard; Milanole, Gaëlle; Dugave, Christophe; Boulard, Yves; Léonce, Estelle; Boutin, Céline; Berthault, Patrick
• Is Part Of: Angewandte Chemie. Volume 126:Number 37(2014)
• Page Start: 9995
• Page End: 9998
• Publication Date: 2014-07-22
• Subjects: Chemistry -- Periodicals; 540
• DOI: 10.1002/ange.201405349
• Languages: English
• ISSNs: 0044-8249

Abstract

<abstract abstract-type="main" xml:lang="en"> <title>Abstract</title> <p>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.</p> </abstract>