Issue 28, 2013

Periodic decay in the photoisomerisation of p-aminoazobenzene

Abstract

Semiempirical OM2/MRCI surface-hopping simulations have been performed to study the EZ and ZE 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.

Graphical abstract: Periodic decay in the photoisomerisation of p-aminoazobenzene

Article information

Article type
Paper
Submitted
28 Mar 2013
Accepted
17 May 2013
First published
23 May 2013

Phys. Chem. Chem. Phys., 2013,15, 11814-11821

Periodic decay in the photoisomerisation of p-aminoazobenzene

J. A. Gámez, O. Weingart, A. Koslowski and W. Thiel, Phys. Chem. Chem. Phys., 2013, 15, 11814 DOI: 10.1039/C3CP51316E

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