Berlin 2015 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 32: P4: Computational Physics of Soft Matter
CPP 32.6: Poster
Dienstag, 17. März 2015, 14:00–16:00, Poster B
Unravelling the conformations of di-(perylene bisimide acrylate) by molecular modelling and free energy calculations — Florian Spreitler1, Michael Sommer2,4, •Manuel Hollfelder3, Mukundan Thelakkat2, Stephan Gekle3, and Jürgen Köhler1 — 1Experimental Physics IV and BIMF, University of Bayreuth, D-95440 Bayreuth, Germany — 2Applied Functional Polymers, Department of Macromolecular Chemistry I, University of Bayreuth, D-95440 Bayreuth, Germany — 3Biofluid Simulation and Modeling, Physics Department, University of Bayreuth, D-95440 Bayreuth, Germany — 4Current address: Michael Sommer, Institute for Macromolecular Chemistry, Albert-Ludwigs-Universität Freiburg, 79104 Freiburg, Germany
We compare the results of Molecular Dynamics modelling and Umbrella Sampling on perylene bisimide acrylate dimers to the results from time-resolved fluorescence anisotropy experiments [F. Spreitler et al., Phys. Chem. Chem. Phys., 2014,16, 25959-25968]. It allows us to connect the experimentally found spectral signatures of three different fluorescence states with one non-stacked and two stacked (parallel and anti-parallel) molecular conformations. The experimental data can be reproduced for the parallel stacked conformation using a model of structural relaxation in the electronically excited state of the stacked aggregate. For the non stacked conformation agreement between experiment and modelling is only found if fast hopping of the electronic excitation (Förster energy transfer) between the perylene bisimide subunits is taken into account.