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

Research output: Contribution to journalArticle

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Abstract

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
Volume105
Issue number9
Publication statusPublished - 1996

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Excited states
Transition metals
Metals
transition metals
excitons
Chain length
excitation
Optical properties
conjugation
metals
emission spectra
optical properties
rings
estimates
electronics
LDS 751
energy

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Beljonne, D., Wittmann, H. F., Köhler, A., Graham, S., Younus, M., Lewis, J., ... Brédas, J. L. (1996). Spatial extent of the singlet and triplet excitons in transition metal-containing poly-ynes. Journal of Chemical Physics, 105(9), 3868-3877.

Spatial extent of the singlet and triplet excitons in transition metal-containing poly-ynes. / Beljonne, D.; Wittmann, H. F.; Köhler, A.; Graham, S.; Younus, M.; Lewis, J.; Raithby, P. R.; Khan, M. S.; Friend, R. H.; Brédas, J. L.

In: Journal of Chemical Physics, Vol. 105, No. 9, 1996, p. 3868-3877.

Research output: Contribution to journalArticle

Beljonne, D, Wittmann, HF, Köhler, A, Graham, S, Younus, M, Lewis, J, Raithby, PR, Khan, MS, Friend, RH & Brédas, JL 1996, 'Spatial extent of the singlet and triplet excitons in transition metal-containing poly-ynes', Journal of Chemical Physics, vol. 105, no. 9, pp. 3868-3877.
Beljonne D, Wittmann HF, Köhler A, Graham S, Younus M, Lewis J et al. Spatial extent of the singlet and triplet excitons in transition metal-containing poly-ynes. Journal of Chemical Physics. 1996;105(9):3868-3877.
Beljonne, D. ; Wittmann, H. F. ; Köhler, A. ; Graham, S. ; Younus, M. ; Lewis, J. ; Raithby, P. R. ; Khan, M. S. ; Friend, R. H. ; Brédas, J. L. / Spatial extent of the singlet and triplet excitons in transition metal-containing poly-ynes. In: Journal of Chemical Physics. 1996 ; Vol. 105, No. 9. pp. 3868-3877.
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AU - Beljonne, D.

AU - Wittmann, H. F.

AU - Köhler, A.

AU - Graham, S.

AU - Younus, M.

AU - Lewis, J.

AU - Raithby, P. R.

AU - Khan, M. S.

AU - Friend, R. H.

AU - Brédas, J. L.

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AB - 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.

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