TY  - GEN
A1  - Schönborn, Jan Boyke
A1  - Hartke, Bernd
T1  - Photochemical dynamics of E-methylfurylfulgide
BT  - kinematic effects on photorelaxation dynamics of furylfulgides
N2  - With the present theoretical study of the photochemical switching of E-methylfurylfulgide we contribute an important step towards the understanding of the photochemical processes in furylfulgide-related molecules. We have carried out large-scale, full-dimensional direct semiempirical configuration-interaction surface-hopping dynamics of the photoinduced ring-closure reaction. Simulated static and dynamical UV/Vis-spectra show good agreement with experimental data of the same molecule. By a careful investigation of our dynamical data, we were able to identify marked differences to the dynamics of the previously studied E-isopropylfurylfulgide. With our simulations we can not only reproduce the experimentally observed quantum yield differences qualitatively but we can also pinpoint two reasons for them: kinematics and pre-orientation. With our analysis, we thus offer straightforward molecular explanations for the high sensitivity of the photodynamics towards seemingly minor changes in molecular constitution. Beyond the realm of furylfulgides, these insights provide additional guidance to the rational design of photochemically switchable molecules.
T3  - Zweitveröffentlichungen der Universität Potsdam : Mathematisch-Naturwissenschaftliche Reihe - 237 
KW  - decay dynamics
KW  - fulgides
KW  - implementation
KW  - molecular-dynamics
KW  - photoinduced nonadiabatic dynamics
KW  - photoisomerization
KW  - ring-closure
KW  - semiempirical methods
KW  - spectroscopy
KW  - state
Y1  - 2013
U6  - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:kobv:517-opus4-94516
SP  - 2483
EP  - 2490
ER  -