Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 116, Issue 39, Pages 20779-20786Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp3069283
Keywords
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Funding
- Fluid Interface Reactions Structure and Transport (FIRST) Center, an Energy Frontier Research Center
- U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences
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Translational and rotational dynamics of the room temperature ionic liquid N-butyl-N-methylpiperidinium trifluoromethanesulfonimide, [C(4)mpip]-[Tf2N], were investigated by H-1, F-19, and C-13 nuclear magnetic resonance (NMR) spectroscopy and molecular dynamics (MD) simulation. NMR and MD results for the temperature-dependent diffusion coefficients, D, spin-lattice relaxation times, T-1, and rotational correlation times, tau(c), for each site in the cation of [C(4)mpip][Tf2N] are in good agreement. The T-1 data indicate a long N-CH3 group rotation time, comparable to the overall molecular reorientation time. Correlation time comparisons between 1-butyl-3-methylimidazolium RTILs with different anions (Cl-, PF6-, Tf2N-) argue against invoking hydrogen bond interactions between the N-CH3 hydrogens and the electron rich center of the anion as an explanation of the long N-CH3 rotation times. Correlation time comparisons between piperidinium and pyrrolidinium RTILs with a common anion (Tf2N-) suggest that correlation times for N-CH3 rotation are primarily a function of the local structure of the cation.
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