Vapors from Ionic Liquids: Reconciling Simulations with Mass Spectrometric Data.
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 CnAn [C(+) = cation and A(-) = anion], followed by gas-phase dissociation to lower order ion pairs and then dissociation of hot CA to C(+) and A(-), followed by ion/molecule association events to give [CnAn-1](+) or [Cn-1An](-) ions to a degree that depends on the amount of internal energy deposited into the neutral CnAn clusters upon evaporation.
†Laboratory of Medicinal and Technological Chemistry, University of Brasília, Institute of Chemistry, Brasília, DF 70904-970, Brazil.
Brenno A D
BA
Neto
‡ThoMSon Mass Spectrometry Laboratory, Institute of Chemistry, University of Campinas, Campinas, SP 13085-970 Brazil.
Eduardo C
EC
Meurer
‡ThoMSon Mass Spectrometry Laboratory, Institute of Chemistry, University of Campinas, Campinas, SP 13085-970 Brazil.
Renan
R
Galaverna
§National High Magnetic Field Laboratory, Florida State University, Tallahassee, Florida 32310, United States.
Benjamin J
BJ
Bythell
∥Institute of Chemistry, Federal University of Rio Grande do Sul, Porto Alegre, RS 91501-970, Brazil.
Jairton
J
Dupont
⊥Aston Laboratory for Mass Spectrometry, Department of Chemistry, Purdue University, West Lafayette, Indiana 47907, United States.
R Graham
RG
Cooks
‡ThoMSon Mass Spectrometry Laboratory, Institute of Chemistry, University of Campinas, Campinas, SP 13085-970 Brazil.
Marcos N
MN
Eberlin
distillation; gas-phase chemistry; ionic liquids; ionization; supramolecular chemistry