title: Exciton trapping in pi-conjugated materials: a quantum-chemistry-based protocol applied to perylene bisimide dye aggregates.
abstract: Access to excited-state structures and dynamics of pi-chromophor aggregates is needed to understand their fluorescence behavior and the properties of related materials. A quantum-chemistry-based protocol that provides quantitative and qualitative insight into fluorescence spectra has been applied to perylene bisimide dimers and provides excellent agreement with measured fluorescence spectra. Both dispersion and dipol-dipole interactions determine the preferred relative arrangements of the chromophores in ground and excited states of the dimer. An exciton trapping mechanism is identified, which may limit the energy transfer properties of perylene bisimide and other dye materials.
authors.affiliation: Institute für Organische, Physikalische and Anorganische Chemie, Universität Würzburg, Am Hubland, D-97074 Würzburg, Germany.
authors.forename: Reinhold F
authors.initials: RF
authors.lastname: Fink
authors.forename: Joachim
authors.initials: J
authors.lastname: Seibt
authors.forename: Volker
authors.initials: V
authors.lastname: Engel
authors.forename: Manuel
authors.initials: M
authors.lastname: Renz
authors.forename: Martin
authors.initials: M
authors.lastname: Kaupp
authors.forename: Stefan
authors.initials: S
authors.lastname: Lochbrunner
authors.forename: Hong-Mei
authors.initials: HM
authors.lastname: Zhao
authors.forename: Johannes
authors.initials: J
authors.lastname: Pfister
authors.forename: Frank
authors.initials: F
authors.lastname: Würthner
authors.forename: Bernd
authors.initials: B
authors.lastname: Engels