Vapors from Ionic Liquids:
Reconciling Simulations
with Mass Spectrometric Data
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Abstract
The species involved in the distillation of aprotic ionic
liquids
are discussed in light of recent simulations and mass spectrometric
data obtained by various techniques. New mass spectrometric data collected
via laser-induced acoustic desorption and the thermal desorption of
ionic liquids are also presented as well as additional DFT calculations.
The available evidence of theoretical simulations and mass spectrometric
data suggests that the distillation of ionic liquids occurs mainly
via neutral ion pairs of composition C<sub><i>n</i></sub>A<sub><i>n</i></sub> [C<sup>+</sup> = cation and A<sup>–</sup> = anion], followed by gas-phase dissociation to lower
order ion pairs and then dissociation of hot CA to C<sup>+</sup> and
A<sup>–</sup>, followed by ion/molecule association events
to give [C<sub><i>n</i></sub>A<sub><i>n</i>–1</sub>]<sup>+</sup> or [C<sub><i>n</i>–1</sub>A<sub><i>n</i></sub>]<sup>−</sup> ions to a degree that depends
on the amount of internal energy deposited into the neutral C<sub><i>n</i></sub>A<sub><i>n</i></sub> clusters upon
evaporation