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From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
Published on: March 24, 2018
Aggregation models of potential cyclical trimethylsulfonium dicyanamide ionic liquid clusters
W Robert Carper1, Kevin Langenwalter, Naveed S Nooruddin
1Department of Chemistry, Wichita State University, Wichita, Kansas 67260-0051, USA. Bob.Carper@wichita.edu
The Journal of Physical Chemistry. B
|January 24, 2009
Summary
Trimethylsulfonium dicyanamide ionic liquids form isomeric cyclic dimers. These can aggregate into larger clusters and nanotubes, supported by computational energy calculations.
Area of Science:
- Physical Chemistry
- Computational Chemistry
- Materials Science
Background:
- Ionic liquids (ILs) are salts that are liquid below 100°C.
- Understanding the aggregation behavior of ILs is crucial for their application.
- Trimethylsulfonium dicyanamide is a specific ionic liquid with potential applications.
Purpose of the Study:
- To investigate the structural and energetic properties of trimethylsulfonium dicyanamide.
- To explore the potential for cluster and nanotube formation in the gas phase.
- To validate computational methods for predicting IL behavior.
Main Methods:
- Raman and infrared spectroscopy were used to characterize the IL.
- Density Functional Theory (DFT) methods (B3LYP, B3PW91) were employed for calculations.
- Higher-level methods (MP2, MP3, RHF) were used for comparison.
Main Results:
- Spectra of trimethylsulfonium dicyanamide were accurately reproduced by DFT and other computational methods.
- Two isomeric cyclic dimers of the IL were identified, with an energy difference of 13 kcal/mol.
- Calculations suggest the formation of stable clusters of 2, 4, and 8 IL units, potentially forming nanotubes.
Conclusions:
- Computational methods, particularly DFT, are reliable for studying trimethylsulfonium dicyanamide.
- The ionic liquid can form stable isomeric dimers and larger aggregates in the gas phase.
- The findings support the potential for self-assembly into extended structures like nanotubes.
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