Details
| Original language | English |
|---|---|
| Pages (from-to) | 12053-12058 |
| Number of pages | 6 |
| Journal | Journal of Physical Chemistry B |
| Volume | 111 |
| Issue number | 42 |
| Early online date | 4 Oct 2007 |
| Publication status | Published - 25 Oct 2007 |
| Externally published | Yes |
Abstract
Quantum chemical calculations of undistorted poly(phenylene vinylene) chains at zero temperature exhibit chromophores which are delocalized over the whole polymer. We demonstrate with molecular dynamics simulations that chromophore localization in agreement with experiment can be obtained if the system is simulated at finite temperature. The dependence of the chromophore localization on the temperature is investigated.
ASJC Scopus subject areas
- Chemistry(all)
- Physical and Theoretical Chemistry
- Materials Science(all)
- Surfaces, Coatings and Films
- Materials Science(all)
- Materials Chemistry
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In: Journal of Physical Chemistry B, Vol. 111, No. 42, 25.10.2007, p. 12053-12058.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Chromophore localization in conjugated polymers
T2 - Molecular dynamics simulation
AU - Grimm, S.
AU - Tabatabai, D.
AU - Scherer, A.
AU - Michaelis, Julia
AU - Frank, Irmgard
PY - 2007/10/25
Y1 - 2007/10/25
N2 - Quantum chemical calculations of undistorted poly(phenylene vinylene) chains at zero temperature exhibit chromophores which are delocalized over the whole polymer. We demonstrate with molecular dynamics simulations that chromophore localization in agreement with experiment can be obtained if the system is simulated at finite temperature. The dependence of the chromophore localization on the temperature is investigated.
AB - Quantum chemical calculations of undistorted poly(phenylene vinylene) chains at zero temperature exhibit chromophores which are delocalized over the whole polymer. We demonstrate with molecular dynamics simulations that chromophore localization in agreement with experiment can be obtained if the system is simulated at finite temperature. The dependence of the chromophore localization on the temperature is investigated.
UR - http://www.scopus.com/inward/record.url?scp=35748951044&partnerID=8YFLogxK
U2 - 10.1021/jp072032f
DO - 10.1021/jp072032f
M3 - Article
AN - SCOPUS:35748951044
VL - 111
SP - 12053
EP - 12058
JO - Journal of Physical Chemistry B
JF - Journal of Physical Chemistry B
SN - 1520-6106
IS - 42
ER -