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dc.contributor.author
Nam, Yeonsig
dc.contributor.author
Song, Huajing
dc.contributor.author
Freixas Lemus, Victor Manuel
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dc.contributor.author
Keefer, Daniel
dc.contributor.author
Fernández Alberti, Sebastián
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dc.contributor.author
Lee, Jin Yong
dc.contributor.author
Garavelli, Marco
dc.contributor.author
Tretiak, Sergei
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dc.contributor.author
Mukamel, Shaul
dc.date.available
2024-06-11T10:19:48Z
dc.date.issued
2024-02
dc.identifier.citation
Nam, Yeonsig; Song, Huajing; Freixas Lemus, Victor Manuel; Keefer, Daniel; Fernández Alberti, Sebastián; et al.; Monitoring vibronic coherences and molecular aromaticity in photoexcited cyclooctatetraene with an X-ray probe: a simulation study; Royal Society of Chemistry; Chemical Science; 14; 11; 2-2024; 2971-2982
dc.identifier.issn
2041-6539
dc.identifier.uri
http://hdl.handle.net/11336/237717
dc.description.abstract
Understanding conical intersection (CI) dynamics and subsequent conformational changes is key for exploring and controlling photo-reactions in aromatic molecules. Monitoring of their time-resolved dynamics remains a formidable experimental challenge. In this study, we simulate the photoinduced S3 to S1 non-adiabatic dynamics of cyclooctatetraene (COT), involving multiple CIs with relaxation times in good agreement with experiment. We further investigate the possibility to directly probe the CI passages in COT by off-resonant X-ray Raman spectroscopy (TRUECARS) and time-resolved X-ray diffraction (TRXD). We find that these signals sensitively monitor key chemical features during the ultrafast dynamics. First, we distinguish two CIs by using TRUECARS signals with their appearances at different Raman shifts. Second, we demonstrate that TRXD, where X-ray photons scatter off electron densities, can resolve ultrafast changes in the aromaticity of COT. It can further distinguish between planar and non-planar geometries explored during the dynamics, as e.g. two different tetraradical-type CIs. The knowledge gained from these measurements can give unique insight into fundamental chemical properties that dynamically change during non-adiabatic passages.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Royal Society of Chemistry
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dc.rights
info:eu-repo/semantics/embargoedAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Aromacity
dc.subject
ELectronic Coherence
dc.subject
Molecular dynamics
dc.subject.classification
Física Atómica, Molecular y Química
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dc.subject.classification
Ciencias Físicas
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dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
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dc.title
Monitoring vibronic coherences and molecular aromaticity in photoexcited cyclooctatetraene with an X-ray probe: a simulation study
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2024-06-10T10:39:21Z
dc.journal.volume
14
dc.journal.number
11
dc.journal.pagination
2971-2982
dc.journal.pais
Reino Unido
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dc.description.fil
Fil: Nam, Yeonsig. University of California at Irvine; Estados Unidos
dc.description.fil
Fil: Song, Huajing. Los Alamos National High Magnetic Field Laboratory; Estados Unidos
dc.description.fil
Fil: Freixas Lemus, Victor Manuel. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de Quilmes. Departamento de Ciencia y Tecnología; Argentina
dc.description.fil
Fil: Keefer, Daniel. University of California at Irvine; Estados Unidos
dc.description.fil
Fil: Fernández Alberti, Sebastián. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de Quilmes. Departamento de Ciencia y Tecnología; Argentina
dc.description.fil
Fil: Lee, Jin Yong. University of California at Irvine; Estados Unidos
dc.description.fil
Fil: Garavelli, Marco. Università di Bologna; Italia
dc.description.fil
Fil: Tretiak, Sergei. Los Alamos National High Magnetic Field Laboratory; Estados Unidos
dc.description.fil
Fil: Mukamel, Shaul. University of California at Irvine; Estados Unidos
dc.journal.title
Chemical Science
dc.rights.embargoDate
2024-08-11
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1039/d2sc04335a
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