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Theoretical investigation of the lowest singlet and triplet states in poly(paraphenylene vinylene)oligomers
Abstract
Using the semiempirical intermediate neglect of differential overlap (INDO) Hamiltonian in combination with configuration interaction techniques, we calculate the optical and photoinduced absorption spectra of poly(paraphenylene vinylene) oligomers containing from two to five phenyl rings; the evolutions with chain length of the singlet–singlet and triplet–triplet excitation energies as well as the values extrapolated for the polymer are in good agreement with experiment. The geometry relaxation phenomena in the first one-photon allowed singlet excited state and in the lowest triplet state are modeled on the basis of either bond-order/bond-length relationships or the formation of (bi)polaron-type defects; the results are compared to those of direct geometry optimizations in the excited state. The different methods consistently lead to more pronounced bond-length modifications in the triplet state than in the singlet state.
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Cited by
Optical Bandgaps of π‐Conjugated Organic Materials at the Polymer Limit: Experiment and Theory
Gierschner, J., Cornil, J., & Egelhaaf, H. ‐. (2007) · Advanced Materials · doi:10.1002/adma.200600277 · Cited by 615
Shuai, Z., & Peng, Q. (2014) · Physics Reports · doi:10.1016/j.physrep.2013.12.002 · Cited by 477
Self-citationNeto, B. A. D., Lapis, A. A. M., da Silva Júnior, E. N., & Dupont, J. (2013) · European Journal of Organic Chemistry · doi:10.1002/ejoc.201201161 · Cited by 328
The Singlet–Triplet Exchange Energy in Conjugated Polymers
Köhler, A., & Beljonne, D. (2004) · Advanced Functional Materials · doi:10.1002/adfm.200305032 · Cited by 255
Self-citationAromaticity and Antiaromaticity in the Excited States of Porphyrin Nanorings
Peeks, M. D., Gong, J. Q., McLoughlin, K., Kobatake, T., Haver, R., Herz, L. M., & Anderson, H. L. (2019) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.9b00623 · Cited by 49
Metadata
- Authors
- Beljonne, D., Shuai, Z., Friend, R. H., & Brédas, J. L.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1995-02-01
- Volume
- 102
- Issue
- 5
- Pages
- 2042-2049
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2092447231
- Cited by
- 170
- References
- 0
- FWCI
- 22.99
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: Theoretical investigation of the lowest singlet and triplet states in poly(paraphenylene vinylene)oligomers. https://app.cochat.ai/papers/10.1063/1.468726
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- Beljonne, D., Shuai, Z., Friend, R. H., & Brédas, J. L. (1995). Theoretical investigation of the lowest singlet and triplet states in poly(paraphenylene vinylene)oligomers. The Journal of Chemical Physics. https://doi.org/10.1063/1.468726
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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