SAMOP 2023 – scientific programme

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MO: Fachverband Molekülphysik

MO 2: Photochemistry

MO 2.4: Talk

Monday, March 6, 2023, 11:45–12:00, F142

Photodynamics of arylazopyrazole derivatives: new insights from molecular dynamics studies — Helena Osthues, •Marcus Böckmann, and Nikos Doltsinis — Institut für Festkörpertheorie, Westfälische Wilhems-Universität, Münster, Germany

In the realm of photoswitches, azobenzene is an archetype for studying photodynamics primarily due to its fatigue resistance, simplicity, and tuneability by substitutions at the phenyl rings [1]. Here, we could demonstrate that the time scale of photoisomerisation can be drastically changed upon chemical modification [2]. Recently, the discovery of quantitative arylazopyrazole (AAP) photoswitches with long thermal lifetimes has pushed into focus this class of azobenzene derivatives, where one phenyl ring is replaced by a less bulky five-membered ring [3]. In this contribution, we report on dynamical photoisomerisation simulations of AAP derivatives elucidating the effect of different substituents and solvents on nonradiative lifetimes [4].

[1] H. M. D. Bandara and S. C.  Burdette, Chem. Soc. Rev. 41, 1809-1825 (2012).
[2] M. Böckmann, N. L. Doltsinis, and D. Marx, J. Chem. ,Phys. 137, 22A505 (2012).
[3] L. Stricker, M. Böckmann, T. M. Kirse, N. L. Doltsinis, and B. J. Ravoo,
  Chemistry - A European Journal, 24, 8639-8647 (2018).
[4] H. Osthues and N. L. Doltsinis, J. Chem. Phys. in press.