Details
| Originalsprache | Englisch |
|---|---|
| Seiten (von - bis) | 12053-12058 |
| Seitenumfang | 6 |
| Fachzeitschrift | Journal of Physical Chemistry B |
| Jahrgang | 111 |
| Ausgabenummer | 42 |
| Frühes Online-Datum | 4 Okt. 2007 |
| Publikationsstatus | Veröffentlicht - 25 Okt. 2007 |
| Extern publiziert | Ja |
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 Sachgebiete
- Chemie (insg.)
- Physikalische und Theoretische Chemie
- Werkstoffwissenschaften (insg.)
- Oberflächen, Beschichtungen und Folien
- Werkstoffwissenschaften (insg.)
- Werkstoffchemie
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in: Journal of Physical Chemistry B, Jahrgang 111, Nr. 42, 25.10.2007, S. 12053-12058.
Publikation: Beitrag in Fachzeitschrift › Artikel › Forschung › 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 -