Spatial extent of the singlet and triplet excitons in transition metal-containing poly-ynes

D. Beljonne*, H. F. Wittmann, A. Köhler, S. Graham, M. Younus, J. Lewis, P. R. Raithby, M. S. Khan, R. H. Friend, J. L. Brédas

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

172 Citations (Scopus)


We present a joint experimental and theoretical investigation of the electronic excitations in transition metal-containing phenylene ethynylenes. The influence of the metal on the nature of the lowest singlet and triplet excited states is characterized. We find that π conjugation occurs through the metal sites, which deeply modifies the optical properties of the conjugated chains. We also analyze the chain-length dependence of the singlet-singlet, S0 → S1? singlet-triplet, S0 → T1t and triplet-triplet, T1 → Tn, transition energies; both experimental data and theoretical results indicate that the lowest triplet exciton, T1, is strongly localized on a single phenylene ring while the S1 and Tn states extend over a few repeating units. Finally, we estimate the geometric relaxation phenomena occurring in the lowest excited states and perform a Huang-Rhys analysis of the triplet emission spectrum in model systems.

Original languageEnglish
Pages (from-to)3868-3877
Number of pages10
JournalJournal of Chemical Physics
Issue number9
Publication statusPublished - 1996

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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