de.mpg.escidoc.pubman.appbase.FacesBean
Deutsch
 
Hilfe Wegweiser Datenschutzhinweis Impressum Kontakt
  DetailsucheBrowse

Datensatz

DATENSATZ AKTIONENEXPORT

Freigegeben

Zeitschriftenartikel

Photochemical Dynamics of E-iPr-Furylfulgide.

MPG-Autoren
http://pubman.mpdl.mpg.de/cone/persons/resource/persons58716

Koslowski,  Axel
Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons59045

Thiel,  Walter
Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

Externe Ressourcen
Es sind keine Externen Ressourcen verfügbar
Volltexte (frei zugänglich)
Es sind keine frei zugänglichen Volltexte verfügbar
Ergänzendes Material (frei zugänglich)
Es sind keine frei zugänglichen Ergänzenden Materialien verfügbar
Zitation

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.


Zitierlink: http://hdl.handle.net/11858/00-001M-0000-000E-E6C1-E
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.