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Free keywords:
diazocarbonyl compounds; excited states; non-adiabatic dynamics;
surface hopping; Wolff rearrangement
Abstract:
One reaction, two routes: Full-dimensional non-adiabatic dynamics simulations shed light on the ultrafast photoinduced Wolff rearrangement in an α-diazocarbonyl compound. The trajectories show both concerted asynchronous and stepwise processes leading to the corresponding ketene.
