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)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/386726
- author
- Westenhoff, Sebastian
; Beenken, Wichard J D
; Yartsev, Arkady
LU
and Greenham, Neil C
- organization
- publishing date
- 2006
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Journal of Chemical Physics
- volume
- 125
- issue
- 15
- publisher
- American Institute of Physics (AIP)
- external identifiers
-
- wos:000241405300060
- scopus:33750193933
- ISSN
- 0021-9606
- DOI
- 10.1063/1.2358682
- language
- English
- LU publication?
- yes
- additional info
- 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
- date last changed
- 2022-02-26 06:27:50
@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 (AIP)}},
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}},
}