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  Photochemical Dynamics of E-iPr-Furylfulgide.

Schönborn, J. B., Koslowski, A., Thiel, W., & Hartke, B. (2012). Photochemical Dynamics of E-iPr-Furylfulgide. Physical Chemistry Chemical Physics, 14(35), 12193-12201. doi:10.1039/c2cp41817g.

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 Urheber:
Schönborn, Jan Boyke1, Autor
Koslowski, Axel2, Autor           
Thiel, Walter2, Autor           
Hartke, Bernd1, Autor
Affiliations:
1Univ Kiel, Inst Phys Chem, D-24098 Kiel, Germany , ou_persistent22              
2Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_1445590              

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 Zusammenfassung: As an important theoretical step towards unraveling the mechanistic details of the photochemical switching processes in molecules of the fulgide type, we carried out a large-scale, full-dimensional computational study of the ring closure reaction of E-iPr-furylfulgide. Simulated static UV spectra and femtosecond transient spectra are in good agreement with their experimental counterparts. Using surface-hopping photodynamics simulations, we identify three major de-excitation pathways and their interplay. The dominant photochemical pathway (70% of the trajectories) allows for ring closure, while the two minor pathways involve E–Z double bond isomerization rather than cyclization. The relative abundance of the pathways is rationalized by arguments linking structure with dynamics. It should be emphasized, however, that the distinction into three pathways is only a simplified interpretational model, since the actual dynamical trajectories do not strictly follow these idealized pathways but often show mixed behaviour, evolving along two or three of them during the course of the simulation.

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Sprache(n): eng - English
 Datum: 2012
 Publikationsstatus: Erschienen
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 Ort, Verlag, Ausgabe: -
 Inhaltsverzeichnis: -
 Art der Begutachtung: -
 Identifikatoren: DOI: 10.1039/c2cp41817g
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Titel: Physical Chemistry Chemical Physics
Genre der Quelle: Zeitschrift
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Ort, Verlag, Ausgabe: -
Seiten: - Band / Heft: 14 (35) Artikelnummer: - Start- / Endseite: 12193 - 12201 Identifikator: ISSN: 1463-9076
CoNE: https://pure.mpg.de/cone/journals/resource/954925272413_1
DOI: 10.1039/c2cp41817g