Issue 35, 2012
From the journal:

Physical Chemistry Chemical Physics

Photochemical dynamics of E-iPr-furylfulgide†

Jan Boyke Schönborn,a   Axel Koslowski,b   Walter Thielb  and  Bernd Hartke*a  

* Corresponding authors

a Institut für Physikalische Chemie, Christian-Albrechts-Universität, Olshausenstraße 40, D-24098 Kiel, Germany
E-mail: hartke@pctc.uni-kiel.de

b Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, D-45470 Mülheim an der Ruhr, Germany

Abstract

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.

Graphical abstract: Photochemical dynamics of E-iPr-furylfulgide

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Article information

DOI
https://doi.org/10.1039/C2CP41817G
Article type
Paper
Submitted
31 May 2012
Accepted
13 Jul 2012
First published
13 Jul 2012

Phys. Chem. Chem. Phys., 2012,14, 12193-12201

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Photochemical dynamics of E-iPr-furylfulgide

J. B. Schönborn, A. Koslowski, W. Thiel and B. Hartke, Phys. Chem. Chem. Phys., 2012, 14, 12193 DOI: 10.1039/C2CP41817G

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