Journal article
Structural information for conjugated polymers from optical modeling
- Abstract:
- We use a Frenkel-Holstein model of uncoupled chains in the adiabatic limit to simulate the optical spectra of the conjugated polymer ladder-type poly(para-phenylene) derivative (MeLPPP), which is a planar conjugated polymer with especially low inter-chain interactions. The theoretical calculations correctly reproduce the vibronic spectra and yield reasonable torsion angles between adjacent phenyl rings. The success of this approach indicates that, in contrast to inter-chain coupling, the strong electronic coupling along a polymer chain is more appropriately described in the adiabatic limit.
- Publication status:
- Published
- Peer review status:
- Peer reviewed
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- Files:
-
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(Preview, Accepted manuscript, pdf, 685.5KB, Terms of use)
-
- Publisher copy:
- 10.1021/acs.jpca.8b01585
Authors
+ University
College, Oxford
More from this funder
- Funding agency for:
- Milward, J
- Grant:
- Radcliffe Scholarship
+ Engineering and Physical Sciences Research Council
More from this funder
- Funding agency for:
- Milward, J
- Grant:
- Radcliffe Scholarship
- Publisher:
- American Chemical Society
- Journal:
- Journal of Physical Chemistry A More from this journal
- Volume:
- 122
- Issue:
- 14
- Pages:
- 3621–3625
- Publication date:
- 2018-03-22
- Acceptance date:
- 2018-03-22
- DOI:
- EISSN:
-
1520-5215
- ISSN:
-
1089-5639
- Pubs id:
-
pubs:830954
- UUID:
-
uuid:4e3dc657-b250-45c0-89d6-52f0d9eaeee5
- Local pid:
-
pubs:830954
- Source identifiers:
-
830954
- Deposit date:
-
2018-03-23
Terms of use
- Copyright holder:
- American Chemical Society
- Copyright date:
- 2018
- Notes:
- Copyright © 2018 American Chemical Society. This is the accepted manuscript version of the article. The final version is available online from American Chemical Society at: https://doi.org/10.1021/acs.jpca.8b01585
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