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Conformational disorder of conjugated polymers

Westenhoff, Sebastian ; Beenken, Wichard J D ; Yartsev, Arkady LU and Greenham, Neil C (2006) In Journal of Chemical Physics 125(15).
Abstract
Conformational disorder of conjugated polymers is an important issue to be understood and quantified. In this paper we present a new method to assess the chain conformation of conjugated polymers based on measurements of intrachain energy transfer. The chain conformation is modeled on the basis of monomer-monomer interactions, such as torsion, bending, and stretching of the connecting bond. The latter two potentials are assumed to be harmonic, while the torsional potential was calculated by density functional theory using B3-LYP functional with the SVP basis set. The energy transfer dynamics of excitons on these chains are quantitatively simulated using Forster-type line-dipole energy transfer. This allows us to compare the simulated... (More)
Conformational disorder of conjugated polymers is an important issue to be understood and quantified. In this paper we present a new method to assess the chain conformation of conjugated polymers based on measurements of intrachain energy transfer. The chain conformation is modeled on the basis of monomer-monomer interactions, such as torsion, bending, and stretching of the connecting bond. The latter two potentials are assumed to be harmonic, while the torsional potential was calculated by density functional theory using B3-LYP functional with the SVP basis set. The energy transfer dynamics of excitons on these chains are quantitatively simulated using Forster-type line-dipole energy transfer. This allows us to compare the simulated ground state conformation of single polymer chains to ultrafast depolarization experiments of poly [3-(2,5-dioctylphenyl)thiophene] in solution. We identify torsional rotation as the main contributor to conformational disorder and find that this disorder is mainly controlled by the energy difference between syn and anti bonds. (Less)
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Contribution to journal
publication status
published
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in
Journal of Chemical Physics
volume
125
issue
15
publisher
American Institute of Physics
external identifiers
  • wos:000241405300060
  • scopus:33750193933
ISSN
0021-9606
DOI
10.1063/1.2358682
language
English
LU publication?
yes
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The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Chemical Physics (S) (011001060)
id
4278caee-30ec-44d5-96a5-0ab50c9222fd (old id 386726)
date added to LUP
2016-04-01 12:23:42
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2019-12-04 02:33:53
@article{4278caee-30ec-44d5-96a5-0ab50c9222fd,
  abstract     = {Conformational disorder of conjugated polymers is an important issue to be understood and quantified. In this paper we present a new method to assess the chain conformation of conjugated polymers based on measurements of intrachain energy transfer. The chain conformation is modeled on the basis of monomer-monomer interactions, such as torsion, bending, and stretching of the connecting bond. The latter two potentials are assumed to be harmonic, while the torsional potential was calculated by density functional theory using B3-LYP functional with the SVP basis set. The energy transfer dynamics of excitons on these chains are quantitatively simulated using Forster-type line-dipole energy transfer. This allows us to compare the simulated ground state conformation of single polymer chains to ultrafast depolarization experiments of poly [3-(2,5-dioctylphenyl)thiophene] in solution. We identify torsional rotation as the main contributor to conformational disorder and find that this disorder is mainly controlled by the energy difference between syn and anti bonds.},
  author       = {Westenhoff, Sebastian and Beenken, Wichard J D and Yartsev, Arkady and Greenham, Neil C},
  issn         = {0021-9606},
  language     = {eng},
  number       = {15},
  publisher    = {American Institute of Physics},
  series       = {Journal of Chemical Physics},
  title        = {Conformational disorder of conjugated polymers},
  url          = {http://dx.doi.org/10.1063/1.2358682},
  doi          = {10.1063/1.2358682},
  volume       = {125},
  year         = {2006},
}