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The Photoisomerization Mechanism of Azobenzene: A Semiclassical Simulation of Nonadiabatic Dynamics
Abstract
We have simulated the photoisomerization dynamics of azobenzene, taking into account internal conversion and geometrical relaxation processes, by means of a semiclassical surface hopping approach. Both n→π* and π→π* excitations and both cis→trans and trans→cis conversions have been considered. We show that in all cases the torsion around the NN double bond is the preferred mechanism. The quantum yields measured are correctly reproduced and the observed differences are explained as a result of the competition between the inertia of the torsional motion and the premature deactivation of the excited state. Recent time‐resolved spectroscopic experiments are interpreted in the light of the simulated dynamics.
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Citations
Cited by
Azobenzene-based solar thermal fuels: design, properties, and applications
Dong, L., Feng, Y., Wang, L., & Feng, W. (2018) · Chemical Society Reviews · doi:10.1039/c8cs00470f · Cited by 474
Nonadiabatic Events and Conical Intersections
Matsika, S., & Krause, P. (2011) · Annual Review of Physical Chemistry · doi:10.1146/annurev-physchem-032210-103450 · Cited by 309
Multireference Electron Correlation Methods: Journeys along Potential Energy Surfaces
Park, J. W., Al-Saadon, R., MacLeod, M. K., Shiozaki, T., & Vlaisavljevich, B. (2020) · Chemical Reviews · doi:10.1021/acs.chemrev.9b00496 · Cited by 155
Harabuchi, Y., Taketsugu, T., & Maeda, S. (2015) · Physical Chemistry Chemical Physics · doi:10.1039/c5cp02103k · Cited by 68
Metadata
- Authors
- Ciminelli, C., Granucci, G., & Persico, M.
- Venue
- Chemistry – A European Journal
- Publisher
- Wiley
- Published
- 2004-04-21
- Volume
- 10
- Issue
- 9
- Pages
- 2327-2341
- ISSN
- 0947-6539 (ISSN-L)
- 1521-3765
- OpenAlex
- W2156209285
- Cited by
- 317
- References
- 0
- FWCI
- 10.00
- Type
- journal article
- Language
- en
- Open access
- closed
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- Ciminelli, C., Granucci, G., & Persico, M. (2004). The Photoisomerization Mechanism of Azobenzene: A Semiclassical Simulation of Nonadiabatic Dynamics. Chemistry – A European Journal. https://doi.org/10.1002/chem.200305415
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