On the Computational Design of Azobenzene-Based Multi-State Photoswitches

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Resum

In order to theoretically design multi-state photoswitches with specific properties, an exhaustive computational study is first carried out for an azobenzene dimer that has been recently synthesized and experimentally studied. This study allows for a full comprehension of the factors that govern the photoactivated isomerization processes of these molecules so to provide a conceptual/computational protocol that can be applied to generic multi-state photoswitches. From this knowledge a new dimer with a similar chemical design is designed and also fully characterized. Our theoretical calculations predict that the new dimer proposed is one step further in the quest for a double photoswitch, where the four metastable isomers could be selectively interconverted through the use of different irradiation sequences.
Idioma originalEnglish
RevistaInternational Journal of Molecular Sciences
Volum23
Número15
DOIs
Estat de la publicacióPublicada - 2022

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