Erlangen 2018 – scientific programme
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MO: Fachverband Molekülphysik
MO 4: Photochemistry
MO 4.2: Talk
Monday, March 5, 2018, 14:15–14:30, PA 1.150
Quantum chemical studies of a hemithioindigo-based photodriven molecular motor — •Florian Rott1, Sven Oesterling1, Ludwig Huber1, Roland Wilcken2, Henry Dube1, Eberhard Riedle2, and Regina de Vivie-Riedle1 — 1Department of Chemistry, LMU Munich — 2Lehrstuhl für BioMolekulare Optik, LMU Munich
In recent years photodriven molecular motors drew increasing interest due to their ability to convert light energy into directional motion.
A hemithioindigo-based photodriven molecular motor was recently synthesized by Dube and Coworkers [1].
This motor performs a full 360∘ rotation after excitation with visible light, showing unidirectionality at a very fast rate of potentially up to 1 KHz at 20∘C.
The full rotation is believed to be a four step process consisting of two light induced and two thermal steps. However until now, the mechanism accounting for this fast rotation is not completely understood. We present possible pathways for the light-induced steps based on excited state quantum chemical calculations at the CASSCF level of theory. The calculations are compared to newly available results from time-resolved pump-probe experiments.
[1] M. Guentner, M. Schildhauer, S. Thumser, P. Mayer, D. Stephenson, P. J. Mayer, H. Dube, Nat. Commun. 6, 8406 (2015).