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Updated: Jun 29, 2026
09:33
Determination of the Photoisomerization Quantum Yield of a Hydrazone Photoswitch
Published on: February 7, 2022
Azobenzene photoswitches in bulk materials
Marcus Böckmann1, Nikos L Doltsinis, Dominik Marx
1Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, 44780 Bochum, Germany.
Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics
|October 15, 2008
Summary
A new quantum-classical dynamics method simulates complex photoinduced reactions. It reveals how condensed environments affect azobenzene photoswitching dynamics and timescales.
Area of Science:
- Quantum chemistry
- Condensed-matter physics
- Photochemistry
Background:
- Simulating complex chemical reactions in condensed matter is challenging.
- Understanding photoinduced processes requires accurate dynamic simulations.
Purpose of the Study:
- Develop a nonadiabatic two-scale quantum-classical dynamics method.
- Apply this method to study photoinduced reactions in condensed-matter systems.
Main Methods:
- Developed a nonadiabatic two-scale quantum-classical dynamics approach.
- Applied the method to simulate azobenzene photoswitching in bulk.
Main Results:
- Gained insights into excited-state dynamics of cis-trans azobenzene transformation.
- Revealed the influence of condensed phase environment on reaction mechanisms.
- Determined the impact of the environment on relaxation timescales compared to vacuum.
Conclusions:
- The developed method is suitable for simulating complex photoinduced processes.
- Condensed environments significantly influence photochemical reaction dynamics and timescales.
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