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• W2016536007 endingPage "11127" @default.
• W2016536007 startingPage "11120" @default.
• W2016536007 abstract "The 129Xe NMR line shapes of xenon adsorbed in the nanochannels of the (±)-[Co(en)3]Cl3 ionic crystal have been calculated by grand canonical Monte Carlo (GCMC) simulations. The results of our GCMC simulations illustrate their utility in predicting 129Xe NMR chemical shifts in systems containing a transition metal. In particular, the nanochannels of (±)-[Co(en)3]Cl3 provide a simple, yet interesting, model system that serves as a building block toward understanding xenon chemical shifts in more complex porous materials containing transition metals. Using only the Xe−C and Xe−H potentials and shielding response functions derived from the Xe@CH4 van der Waals complex to model the interior of the channel, the GCMC simulations correctly predict the 129Xe NMR line shapes observed experimentally (Ueda, T.; Eguchi, T.; Nakamura, N.; Wasylishen, R. E. J. Phys. Chem. B 2003, 107, 180−185). At low xenon loading, the simulated 129Xe NMR line shape is axially symmetric with chemical-shift tensor components δ∥ = 379 ppm and δ⊥ = 274 ppm. Although the simulated isotropic chemical shift, δiso = 309 ppm, is overestimated, the anisotropy of the chemical-shift tensor is correctly predicted. The simulations provide an explanation for the observed trend in the 129Xe NMR line shapes as a function of the overhead xenon pressure: δ⊥ increased from 274 to 292 ppm, while δ∥ changed by only 3 ppm over the entire xenon loading range. The overestimation of the isotropic chemical shifts is explained based upon the results of quantum mechanical 129Xe shielding calculations of xenon interacting with an isolated (±)-[Co(en)3]Cl3 molecule. The xenon chemical shift is shown to be reduced by about 12% going from the Xe@[Co(en)3]Cl3 van der Waals complex to the Xe@C2H6 fragment." @default.
• W2016536007 created "2016-06-24" @default.
• W2016536007 creator A5058851361 @default.
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• W2016536007 date "2006-05-20" @default.
• W2016536007 modified "2023-10-18" @default.
• W2016536007 title "Grand Canonical Monte Carlo Simulations of the ¹²⁹Xe NMR Line Shapes of Xenon Adsorbed in (±)-[Co(en)₃]Cl₃" @default.
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• W2016536007 doi "https://doi.org/10.1021/jp061655a" @default.
• W2016536007 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/16771374" @default.
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