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The simulation of the optical properties of supramolecular aggregatesrequires the development of methods, which are able to treat a large number ofcoupled chromophores interacting with the environment. Since it is currentlynot possible to treat large systems by quantum chemistry, the Frenkel excitonmodel is a valuable alternative. In this work we show how the Frenkel excitonmodel can be extended in order to explain the excitonic spectra of a specificdouble-walled tubular dye aggregate explicitly taking into account dispersiveenergy shifts of ground and excited states due to van der Waals interactionwith all surrounding molecules. The experimentally observed splitting is wellexplained by the site-dependent energy shift of molecules placed at the inneror outer side of the double-walled tube, respectively. Therefore we canconclude, that inclusion of the site-dependent dispersive effect in thetheoretical description of optical properties of nanoscaled dye aggregates ismandatory.

Site-dependence of van der Waals interaction explains exciton spectra of double-walled tubular J-aggregates