To understand the physico-chemical properties of ionic liquids, the knowledge of intermolecular interactions is of utmost importance. The ionic character of the molecules leads to strong Coulomb forces, but in addition a distinct hydrogen bond network exists [1]. In this contribution we focus on the dynamics of the hydrogen bonds under the influence of the fluctuating environment. Using force field based molecular dynamics (MD) simulations and ab-initio methods as well as ultrafast coherent anti-Stokes Raman spectroscopy (CARS), the three C-H stretch modes located on the imidazolium ring of the aprotic ionic liquid [C2mim][NTf2] are used as sensors for the intermolecular interactions. Following Oxtoby et al. [2] the force projected on the C-H bonds is utilized to obtain frequency fluctuations and frequency correlation functions along the bulk MM-MD trajectory. This allows the calculation dephasing times which show in accord with CARS results a distinct dependence on the H-bonding site. The force field results are scrutinized by DFT calculations. [1]        C.Roth et al., New J. Phys. 14, 105026, 2012.[2]        D. Oxtoby, D. Levesque, J. Weis, J. Chem. Phys. 68, 12, 1978.

Vibrational dynamics of the C-H stretch region of imidazolium based ionic liquids [C<sub>n</sub>mim][NTf<sub>2</sub>]

248th National Meeting (2014)

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Vibrational dynamics of the C-H stretch region of imidazolium based ionic liquids [Cnmim][NTf2]

Vibrational dynamics of the C-H stretch region of imidazolium based ionic liquids [C_nmim][NTf₂]