Erlangen 2022 – scientific programme
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MO: Fachverband Molekülphysik
MO 16: Ions
MO 16.2: Talk
Thursday, March 17, 2022, 11:00–11:15, MO-H5
Deuteration effects in the reactive scattering of a nucleophilic substitution reaction. — •Atilay Ayasli1, Thomas Gstir1, Arnab Khan1, Tim Michaelsen1, Dóra Papp2, Gábor Czakó2, and Roland Wester1 — 1Institut für Ionenphysik und Angewandte Physik, Universität Innsbruck, 6020 Innsbruck, Austria — 2University of Szeged, Szeged, Hungary
Our group studies ion-molecule reactions using a crossed-beam setup with kinematically complete velocity map imaging (VMI). We have investigated reactive scattering of fully deuterated methyl iodide CD3I with atomic fluorine anions in the energy range from 0.7 to 2.3 eV relative collision energy. The results are compared with the hydrogenated system F− + CH3I [1] as well as quasi-classical trajectory (QCT) simulations [2]. The two main reaction channels are nucleophilic substitution (SN2) and deuteron/proton transfer for both systems. The F− + CH3I reaction shows a significant large-impact parameter contribution in the SN2 channel, a feature that is absent for its deuterated counterpart. While the simulations can fully capture the SN2 dynamics in the reaction with CD3I, large-impact parameter events from F− + CH3I cannot be reproduced. Such a discrepancy between experimental and theoretical work might hint towards a quantum effect that cannot be captured by QCT simulations.
[1] Michaelsen et al., J. Phys. Chem. Lett. 2020, 11, 11, 4331-4336
[2] Olasz et al., Chem. Sci., 2017, 8, 3164-3170