Influence of the chemical structure on the luminescence properties of organic dye molecules

Egbert Zojer, Ulrich Rant, Petra Buchacher, Ruth Müllner, Franz Stelzer, Fred Wudl, Niels Schulte, Arnulf Dieter Schlüter, Günther Leising, Jean Luc Brédas

Research output: Contribution to journalConference articlepeer-review

2 Scopus citations


In this contribution we compare experimental investigations (of photoluminescence, absorption and modulation spectroscopy) for a number of novel dye molecules to quantum-chemical simulations. The investigated materials contain phenylene-, phenylenevinylene-, naphthylene- and anthrylene units linked either by saturated or non saturated bonds. In the first part of the paper we give a short overview of the principal optical properties of the investigated molecules including a discussion of exciton localization effects. The latter can be accomplished by studying the geometry modifications in the excited state relative to the ground state. To do so, we couple the Austin Model 1 (AM1) approach to a multi-electron configuration interaction technique (MECI). The optical spectra are subsequently obtained from the Intermediate Neglect of Differential Overlap (INDO) Hamiltonian combined with a Single Configuration Interaction (SCI) approach. In the main section of this contribution we show the results of singlet exciton lifetime measurements performed with a modulation technique. An excellent agreement was found between the experimental data and quantum-chemical simulations for the transition dipole moments.

Original languageEnglish (US)
Pages (from-to)BB3.72.1-BB3.72.6
JournalMaterials Research Society Symposium - Proceedings
StatePublished - 2000
Externally publishedYes
EventElectrical, Optical, and Magnetic Properties of Organic Solid-State Materials V - Boston, MA, USA
Duration: Nov 29 2000Dec 3 2000

ASJC Scopus subject areas

  • General Materials Science
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering


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