IFEG   20353
INSTITUTO DE FISICA ENRIQUE GAVIOLA
Unidad Ejecutora - UE
artículos
Título:
Charge Templates in Aromatic Plus Ionic Liquid Systems Revisited: NMR Experiments and Molecular Dynamics Simulations
Autor/es:
NUNO DIAS; KARINA SHIMIZU; PEDRO MORGADO; EDUARDO FILIPE; JOSÉ N. CANONGIA LOPES; FABIAN VACA CHAVEZ
Revista:
JOURNAL OF PHYSICAL CHEMISTRY B - (Print)
Editorial:
AMER CHEMICAL SOC
Referencias:
Lugar: Washington; Año: 2014 vol. 118 p. 5772 - 5780
ISSN:
1520-6106
Resumen:
The mutual solubilities of [C2C1im][Ntf2] ionic
liquid and aromatic molecules (benzene and its fluorinated
derivatives) can be correlated to the dipolar and quadrupolar
moments of the latter molecules. This fact can be interpreted
as a consequence of the charge-induced structuration of the IL
ions around the aromatic molecules. In this paper we
demonstrate that we can follow the above-mentioned
structural changes in the mixtures using different NMRbased
techniques, namely 1D 1H and 13C NMR and 2D
1H−1H NOESY NMR spectroscopy. These have been
complemented by more detailed structural analyses of the
different (IL plus aromatic solute) mixtures using MD
simulations. Such systematic studies included eight systems,
namely mixtures of the 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ionic liquid with benzene, fluorobenzene,
1,2-difluorobenzene, 1,4-difluorobenzene, 1,3,5-trifluorobenzene, 1,2,4,5-tetrafluorobenzene, penta-fluorobenzene, and hexafluorobenzene.