Biphasic aggregation of a perylene bisimide dye identified by exciton-vibrational spectra

Описание

Тип публикации: статья из журнала

Год издания: 2016

Идентификатор DOI: 10.1039/c6cp04898f

Аннотация: The quantum efficiency of light emission is a crucial parameter of supramolecular aggregates that can be tuned by the molecular design of the monomeric species. Here, we report on a strong variation of the fluorescence quantum yield due to different phases of aggregation for the case of a perylene bisimide dye. In particular, a chaПоказать полностьюnge of the dominant aggregation character from H- to J-type within the first aggregation steps is found, explaining the observed dramatic change in quantum yield. This behaviour is rationalised by means of a systematic study of the intermolecular potential energy surfaces using the time-dependent density functional based tight-binding (TD-DFTB) method. This provides a correlation between structural changes and a coupling strength and supports the notion of H- type stacked dimers and J-type stack-slipped dimers. The exciton-vibrational level structure is modelled by means of an excitonic dimer model including two effective vibrational modes per monomer. Calculated absorption and fluorescence spectra are found to be in reasonable agreement with experimental ones, thus supporting the conclusion on the aggregation behaviour.

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Издание

Журнал: PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Выпуск журнала: Vol. 18, Is. 36

Номера страниц: 25110-25119

ISSN журнала: 14639076

Место издания: CAMBRIDGE

Издатель: ROYAL SOC CHEMISTRY

Авторы

  • Ploetz P.-A. (Univ Rostock, Inst Phys, Albert Einstein Str 23-24, D-18059 Rostock, Germany)
  • Polyutov S.P. (Univ Rostock, Inst Phys, Albert Einstein Str 23-24, D-18059 Rostock, Germany; Siberian Fed Univ, Lab Nonlinear Opt & Spect, Svobodniy 79, Krasnoyarsk 660041, Russia)
  • Ivanov S.D. (Univ Rostock, Inst Phys, Albert Einstein Str 23-24, D-18059 Rostock, Germany)
  • Fennel F. (Univ Rostock, Inst Phys, Albert Einstein Str 23-24, D-18059 Rostock, Germany)
  • Wolter S. (Univ Rostock, Inst Phys, Albert Einstein Str 23-24, D-18059 Rostock, Germany)
  • Niehaus T. (Univ Lyon 1, CNRS, Inst Lumiere Mat, F-69622 Villeurbanne, France)
  • Xie Z. (Univ Wurzburg, Inst Organ Chem, D-97074 Wurzburg, Germany; Univ Wurzburg, Ctr Nanosyst Chem, D-97074 Wurzburg, Germany)
  • Lochbrunner S. (Univ Rostock, Inst Phys, Albert Einstein Str 23-24, D-18059 Rostock, Germany)
  • Wuerthner F. (Univ Wurzburg, Inst Organ Chem, D-97074 Wurzburg, Germany; Univ Wurzburg, Ctr Nanosyst Chem, D-97074 Wurzburg, Germany)
  • Kuehn O. (Univ Rostock, Inst Phys, Albert Einstein Str 23-24, D-18059 Rostock, Germany)

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