Regensburg 2016 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 26: Poster: Charged Soft Matter, Polyelectrolytes, Ionic Liquids
CPP 26.8: Poster
Dienstag, 8. März 2016, 18:15–21:00, Poster B2
Analysis of the radiation-induced degradation of the ionic liquid [EMIm]Tf2N by use of quantum-chemical fragment calculations — Marcus Reinmöller1, Angela Ulbrich2, Stefan Krischok2, and •Wichard J. D. Beenken2 — 1TU Bergakademie Freiberg, Institut für Energieverfahrenstechnik und Chemieingenieurwesen, Fuchsmühlenweg 9, 09599 Freiberg — 2Technische Universität Ilmenau, Institut für Physik, Weimarer Straße 32, 98693 Ilmenau
The radiation-induced degradation of the room-temperature ionic liquid [EMIm]Tf2N by X-rays has resulted in time-dependent shifts of the XPS core level Peaks [1]. These shifts can be regarded as fingerprints of the formed fragments of the ions as well as hints towards the present degradation mechanisms. Reconstruction of XPS spectra by means of a Gelius type approach based on DFT calculations with an appropriate energy rescaling [2,3] allows us to identify several charge- and spin-compensated fragments from the initial ion pair. Thus an analysis of the degradation mechanisms on the atomic scale is made, which is in agreement to the results of the experimental XPS study [2]. For example, bond breakage inside the anion has preferentially appeared next to the central nitrogen whereas the cation degenerates mostly by breaking off the alkyl sidechains.
[1] Keppler, A. et al. Phys. Chem. Chem. Phys. 13 (2011) 1174
[2] Reinmöller, M. et al. Phys. Chem. Chem. Phys. 13 (2011) 19526
[3] Ulbrich, A. et al J. Mol. Liq. 192 (2014) 77