Understanding a Host-Guest Model System through 129Xe NMR Spectroscopic Experiments and Theoretical Studies

被引：23

作者：

Dubost, Emmanuelle ^{[1
]}

Dognon, Jean-Pierre ^{[2
]}

Rousseau, Bernard ^{[1
]}

Milanole, Gaelle ^{[1
]}

Dugave, Christophe ^{[1
]}

Boulard, Yves ^{[3
]}

Leonce, Estelle ^{[3
]}

Boutin, Celine ^{[3
]}

Berthault, Patrick ^{[3
]}

机构：

[1] CEA Saclay, LabEx LERMIT, iBiTec S SCBM, F-91191 Gif Sur Yvette, France

[2] CEA Saclay, CNRS, CEA, Lab Chim Mol & Catalyse Energie IRAMIS NIMBE,URA, F-91191 Gif Sur Yvette, France

[3] CEA Saclay, CNRS, CEA,URA 3299, Lab Struct & Dynam Resonance Magnet IRAMIS NIMBE, F-91191 Gif Sur Yvette, France

来源：

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 2014年 / 53卷 / 37期

关键词：

cryptophanes; host-guest systems; NMR spectroscopy; quantum chemistry; xenon; XE CHEMICAL-SHIFTS; CRYPTOPHANE; COMPLEXES; ENERGY;

D O I：

10.1002/anie.201405349

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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 (XeNMR)-Xe-129 spectra. This approach can be extended to other van der Waals complexes involving heavy atoms.

引用

页码：9837 / 9840

页数：4

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