4c4854564b93f9f12dd31351ec775355 ijms_23_08690_v2.pdf b8fe398b50bbe4c9dd63936d7cbe0a94a34a847a ijms_23_08690_v2.pdf 6c5862a690893bdcf9366c419ebe311f5151c3468ceb9587083f9a4155515248 ijms_23_08690_v2.pdf Title: On the Computational Design of Azobenzene-Based Multi-State Photoswitches Subject: 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. Keywords: molecular photoswitches; azobenzene dimers; theoretical photochemistry; absorption spectra Author: Miquel Moreno, José M. 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Lluch and Ricard Gelabert Subject: 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. 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