title: Understanding a host-guest model system through ¹²⁹Xe NMR spectroscopic experiments and theoretical studies.
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 (129)Xe NMR spectra. This approach can be extended to other van der Waals complexes involving heavy atoms.
authors.affiliation: iBiTec-S/SCBM, LabEx LERMIT, CEA Saclay, 91191 Gif-sur-Yvette (France).
authors.forename: Emmanuelle
authors.initials: E
authors.lastname: Dubost
authors.forename: Jean-Pierre
authors.initials: JP
authors.lastname: Dognon
authors.forename: Bernard
authors.initials: B
authors.lastname: Rousseau
authors.forename: Gaëlle
authors.initials: G
authors.lastname: Milanole
authors.forename: Christophe
authors.initials: C
authors.lastname: Dugave
authors.forename: Yves
authors.initials: Y
authors.lastname: Boulard
authors.forename: Estelle
authors.initials: E
authors.lastname: Léonce
authors.forename: Céline
authors.initials: C
authors.lastname: Boutin
authors.forename: Patrick
authors.initials: P
authors.lastname: Berthault
mesh_terms: D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D008954:Models, Biological; D015394:Molecular Structure; D011083:Polycyclic Compounds / Q000737:chemistry*; D014978:Xenon / Q000737:chemistry*
chemical_list: D011083:Polycyclic Compounds; C523242:cryptophane; D014978:Xenon
keywords: NMR spectroscopy; cryptophanes; host-guest systems; quantum chemistry; xenon