What determines the fate of a aza-diarylethene photoswitches after they absorb light?
In our latest work, we combine quantum-chemical calculations with non-adiabatic and Born-Oppenheimer molecular dynamics simulations to unravel the photochemical mechanisms of aza-diarylethene photoswitches. While both compounds undergo similar ultrafast ring-closing reactions in the excited state, they exhibit strikingly different reactivity after returning to the ground state.
Our simulations reveal how subtle differences in the reaction pathways lead to distinct photoproducts, providing a molecular-level explanation for experimentally observed product selectivity. The results demonstrate how excited-state dynamics and ground-state reactivity together determine the outcome of light-induced chemical transformations, offering valuable insights for the design of future photoresponsive molecular systems.