On the Computational Design of Azobenzene-Based Multi-State Photoswitches.
- Resource Type
- Article
- Authors
- Moreno, Miquel; Lluch, José M.; Gelabert, Ricard
- Source
- International Journal of Molecular Sciences. Aug2022, Vol. 23 Issue 15, p8690-8690. 20p.
- Subject
- *ISOMERS
*DIMERS
*ISOMERIZATION
*AZOBENZENE
- Language
- ISSN
- 1661-6596
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. [ABSTRACT FROM AUTHOR]