1. Aggregation models of potential cyclical trimethylsulfonium dicyanamide ionic liquid clusters
- Author
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Naveed S. Nooruddin, W. Robert Carper, Dirk Gerhard, Michael J. Kullman, Kevin Langenwalter, and Peter Wasserscheid
- Subjects
Exergonic reaction ,Molecular Structure ,Spectrophotometry, Infrared ,Trimethylsulfonium dicyanamide ,Chemistry ,Inorganic chemistry ,Stacking ,Sulfonium Compounds ,Infrared spectroscopy ,Ionic Liquids ,Spectrum Analysis, Raman ,Surfaces, Coatings and Films ,Gas phase ,Crystallography ,symbols.namesake ,chemistry.chemical_compound ,Models, Chemical ,Ionic liquid ,Nitriles ,Materials Chemistry ,symbols ,Computer Simulation ,Gases ,Physical and Theoretical Chemistry ,Raman spectroscopy - Abstract
Raman and infrared spectra of trimethylsulfonium dicyanamide [(CH(3))(3)SN(CN)(2)] are reported and accurately reproduced by DFT methods (B3LYP and B3PW91), MP2, and MP3, and to a lesser extent by the RHF method. The (CH(3))(3)SN(CN)(2) ionic liquid forms two isomeric dimers that are of cyclic structure, one of which is 13 kcal/mol lower in energy than the other. Both isomeric cyclic pairs (versions 1 and 2), [(CH(3))(3)SN(CN)(2)](2), have the potential to further combine and form a common structure containing four pairs of (CH(3))(3)SN(CN)(2). This structure can then conceivably undergo a stacking procedure to form extended ionic liquid nanotubes of eight ionic liquids, [(CH(3))(3)SN(CN)(2)](8). The possible formation of gas phase ionic liquid clusters of two, four, and eight trimethylsulfonium dicyanamide ionic liquids is supported by highly exergonic free energy changes obtained from B3LYP/(6-311+G(d,p)) density functional calculations.
- Published
- 2009