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• W4252774529 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." @default.
• W4252774529 created "2022-05-12" @default.
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• W4252774529 date "2014-07-22" @default.
• W4252774529 modified "2023-09-26" @default.
• W4252774529 title "Understanding a Host-Guest Model System through129Xe NMR Spectroscopic Experiments and Theoretical Studies" @default.
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• W4252774529 doi "https://doi.org/10.1002/ange.201405349" @default.
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