Structural and quantum chemical analysis of exciton coupling in homo- and heteroaggregate stacks of merocyanines

David Bialas, André Zitzler-Kunkel, Eva Kirchner, David Schmidt and Frank Würthner ()
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David Bialas: Universität Würzburg, Institut für Organische Chemie and Center for Nanosystems Chemistry
André Zitzler-Kunkel: Universität Würzburg, Institut für Organische Chemie and Center for Nanosystems Chemistry
Eva Kirchner: Universität Würzburg, Institut für Organische Chemie and Center for Nanosystems Chemistry
David Schmidt: Universität Würzburg, Institut für Organische Chemie and Center for Nanosystems Chemistry
Frank Würthner: Universität Würzburg, Institut für Organische Chemie and Center for Nanosystems Chemistry

Nature Communications, 2016, vol. 7, issue 1, 1-11

Abstract: Abstract Exciton coupling is of fundamental importance and determines functional properties of organic dyes in (opto-)electronic and photovoltaic devices. Here we show that strong exciton coupling is not limited to the situation of equal chromophores as often assumed. Quadruple dye stacks were obtained from two bis(merocyanine) dyes with same or different chromophores, respectively, which dimerize in less-polar solvents resulting in the respective homo- and heteroaggregates. The structures of the quadruple dye stacks were assigned by NMR techniques and unambiguously confirmed by single-crystal X-ray analysis. The heteroaggregate stack formed from the bis(merocyanine) bearing two different chromophores exhibits remarkably different ultraviolet/vis absorption bands compared with those of the homoaggregate of the bis(merocyanine) comprising two identical chromophores. Quantum chemical analysis based on an extension of Kasha’s exciton theory appropriately describes the absorption properties of both types of stacks revealing strong exciton coupling also between different chromophores within the heteroaggregate.

Date: 2016
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DOI: 10.1038/ncomms12949

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