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|Title: ||Probing the Structure of Liquids with 129Xe NMR Spectroscopy: n-Alkanes, Cycloalkanes, and Branched Alkanes|
|Authors: ||Morgado, Pedro|
Martins, Luís F. G.
Filipe, Eduardo J. M.
|Issue Date: ||2013|
|Publisher: ||American Chemical Society|
|Citation: ||Pedro Morgado, Rui Bonifácio, Luís F. G. Martins, Eduardo J. M. Filipe, J. Phys. Chem. B, 2013, 117 (30), 9014–9024|
|Abstract: ||The liquid organization of linear, branched, and cyclic alkanes was
studied using atomic 129Xe as a NMR probe. 129Xe chemical shifts have been
experimentally determined for xenon dissolved in a total of 21 alkanes. In order to
allow the comparison of the different solvents at similar thermodynamic conditions,
the measurements were performed over a wide range of temperatures, from the
melting point of the solvent up to 350 K. The results were rationalized in terms of
the density, nature, and organization of the chemical groups within xenon’s
coordination sphere. Additionally, molecular dynamics simulations were performed
using established atomistic force fields to interpret and clarify the conclusions
suggested by the experimental results. The analysis is able to interpret previous
results in the literature for ethane and propane at very different experimental
|Appears in Collections:||CQE - Publicações - Artigos em Revistas Internacionais Com Arbitragem Científica|
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