Düsseldorf 2007 – scientific programme
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MO: Fachverband Molekülphysik
MO 58: Poster: Molecular Dynamics (Theory)
MO 58.1: Poster
Thursday, March 22, 2007, 16:30–18:30, Poster A
On the geometry dependence of molecular dimer spectra with an application to aggregates of perylene bisimide — •Joachim Seibt1, Philipp Marquetand1, Zhijian Chen2, Volker Dehm2, Frank Würthner2, and Volker Engel1 — 1Institut für Physikalische Chemie, Universität Würzburg, Am Hubland, 97074 Würzburg — 2Institut für Organische Chemie, Universität Würzburg, Am Hubland, 97074 Würzburg
We study spectroscopic properties of molecular dimers coupled by dipole-dipole interactions within the framework of time-dependent quantum mechanics. A systematic variation of the dimer geometry allows to establish relationships between the latter and structures in the absorption spectrum. The theoretical model is constructed with the purpose to characterize the changes in absorption and emission properties arising upon aggregation of perylene bisimides. Measured and calculated spectra are compared, thereby addressing the question if a simple exciton model is capable to describe excited state properties of nanoaggregates of these molecules [1].
[1]J. Seibt, P. Marquetand, V. Engel, Z. Chen, V. Dehm, F. Würthner, Chem. Phys. 328, 354 (2006).