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Periodic decay in the photoisomerisation of p-aminoazobenzene

MPS-Authors
http://pubman.mpdl.mpg.de/cone/persons/resource/persons104533

Gámez,  José Antonio
Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons58716

Koslowski,  Axel
Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons59045

Thiel,  Walter
Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Citation

Gámez, J. A., Weingart, O., Koslowski, A., & Thiel, W. (2013). Periodic decay in the photoisomerisation of p-aminoazobenzene. Physical Chemistry Chemical Physics, 15(28), 11814-11821. doi:10.1039/C3CP51316E.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0014-A34F-1
Abstract
Semiempirical OM2/MRCI surface-hopping simulations have been performed to study the E → Z and Z → E isomerisations of p-aminoazobenzene upon photoexcitation to the S1 state (nπ*). The overall mechanism is similar to the one found previously for the unsubstituted parent system, although there is a moderate speedup of the decay to the ground state because of the steeper excited-state potential between the Franck–Condon region and the conical intersection seam. The decay dynamics to the ground state shows an oscillatory pattern that can be attributed to an out-of-plane rotation of the N2 moiety. The reaction is thus initially driven by N2 rotation, which triggers phenyl rotations around the C–N bonds. The Z isomer is produced most effectively when the phenyl rings rotate in phase.