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 language | English |
|---|---|
| Pages (from-to) | 3868-3877 |
| Number of pages | 10 |
| Journal | Journal of Chemical Physics |
| Volume | 105 |
| Issue number | 9 |
| Publication status | Published - 1996 |
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ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
Cite this
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 journal › Article
}
TY - JOUR
T1 - Spatial extent of the singlet and triplet excitons in transition metal-containing poly-ynes
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.
PY - 1996
Y1 - 1996
N2 - 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.
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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UR - http://www.scopus.com/inward/citedby.url?scp=0001012453&partnerID=8YFLogxK
M3 - Article
AN - SCOPUS:0001012453
VL - 105
SP - 3868
EP - 3877
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 9
ER -