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Chemistry. 2004 May 3;10(9):2327-41.

The photoisomerization mechanism of azobenzene: a semiclassical simulation of nonadiabatic dynamics.

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  • 1Dipartimento di Chimica e Chimica Industriale, Universit√† di Pisa, v. Risorgimento 35, 56126 Pisa, Italy.


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-->pi* and pi-->pi* excitations and both cis-->trans and trans-->cis conversions have been considered. We show that in all cases the torsion around the N==N 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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