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MO: Fachverband Molekülphysik

MO 22: Theorie: Quantenchemie und Moleküldynamik

MO 22.4: Poster

Donnerstag, 13. März 2008, 16:30–19:00, Poster C1

Circular Dichroism and absorption spectroscopy of merocyanine dimer aggregates: molecular properties and exciton transfer dynamics from time-dependent*quantum calculations — •Joachim Seibt¹, Andreas Lohr², 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

A wave packet approach to the calculation and interpretation of circular dichroism (CD) spectra is applied to the spectroscopy of aggregates of a merocyanine dye. A combined analysis of absorption and CD spectra allows for the extraction of geometric information and excited state electronic coupling. It is shown that in the case of dimer aggregates of a chiral merocyanine dye, it is possible to infer the dynamics of an exciton transfer directly from the CD spectrum. This relation is established via the Fourier relation to a time-dependent correlation function reflecting the quantum dynamics in the dye aggregate.