Mainz 2017 – scientific programme

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MO: Fachverband Molekülphysik

MO 8: Fast Intramolecular Dynamics

MO 8.3: Talk

Tuesday, March 7, 2017, 15:15–15:30, N 25

Quantum chemical studies of a hemithioindigo-based photodriven molecular motor — •Florian Rott, Sven Oesterling, and Regina de Vivie-Riedle — Department Chemie, LMU München

In recent years photodriven molecular motors got increasing interest due to their ability to convert light energy into directional motion and thus providing energies of future nanomachines.

Dube et al. [1] synthesised a hemithioindigo-based photodriven molecular motor. This motor performs a full rotation after excitation with visible light, showing >95% unidirectionality at a very fast rate of 1 KHz at 20^∘C. The full rotation is belived to be a three step process consisting of two light induced and one thermal step.

However, the mechanism accounting for the rotation is not completely understood. To elucidate the reaction path we performed excited state quantum chemical calculations at the CASSCF level of theory. Several conical intersections are involved in the light-induced process and enables the fast rotation of the molecular motor.

[1] M. Guentner, M. Schildhauer, S. Thumser, P. Mayer, D. Stephenson, P. J. Mayer, H. Dube, Nat. Commun. 6, 8406 (2015).