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Photo-cycloreversion mechanism in diarylethenes revisited: A multireference quantum-chemical study at the ODM2/MRCI level

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cris.lastimport.scopus2024-02-12T20:26:00Z
dc.abstract.enPhotoswitchable diarylethenes (DAEs), over years of intense fundamental and applied research, have been established among the most commonly chosen molecular photoswitches, often employed as controlling units in molecular devices and smart materials. At the same time, providing reliable explanation for their photophysical behavior, especially the mechanism of the photo-cycloreversion transformation, turned out to be a highly challenging task. Herein, we investigate this mechanism in detail by means of multireference semi-empirical quantum chemistry calculations, allowing, for the first time, for a balanced treatment of the static and dynamic correlation effects, both playing a crucial role in DAE photochemistry. In the course of our study, we find the second singlet excited state of double electronic-excitation character to be the key to understanding the nature of the photo-cycloreversion transformation in DAE molecular photoswitches.
dc.affiliationUniwersytet Warszawski
dc.contributor.authorMichalski, Michał
dc.contributor.authorMartyka, M.
dc.contributor.authorJankowska, Joanna
dc.date.accessioned2024-01-25T16:36:28Z
dc.date.available2024-01-25T16:36:28Z
dc.date.issued2021
dc.description.financePublikacja bezkosztowa
dc.description.number20
dc.description.volume154
dc.identifier.doi10.1063/5.0045830
dc.identifier.issn0021-9606
dc.identifier.urihttps://repozytorium.uw.edu.pl//handle/item/115826
dc.identifier.weblinkhttps://aip.scitation.org/doi/pdf/10.1063/5.0045830
dc.languageeng
dc.pbn.affiliationchemical sciences
dc.relation.ispartofJournal of Chemical Physics
dc.relation.pages204305
dc.rightsClosedAccess
dc.sciencecloudnosend
dc.titlePhoto-cycloreversion mechanism in diarylethenes revisited: A multireference quantum-chemical study at the ODM2/MRCI level
dc.typeJournalArticle
dspace.entity.typePublication