Chromophore localization in conjugated polymers: Molecular dynamics simulation

S. Grimm; D. Tabatabai; A. Scherer; Julia Michaelis; Irmgard Frank

doi:10.1021/jp072032f

Chromophore localization in conjugated polymers: Molecular dynamics simulation

S. Grimm
, D. Tabatabai
, A. Scherer
, Julia Michaelis
, Irmgard Frank^*

^*Korrespondierende*r Autor*in für diese Arbeit

Ludwig-Maximilians-Universität München (LMU)

Publikation: Beitrag in Fachzeitschrift › Artikel › Forschung › Peer-Review

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.

Originalsprache	Englisch
Seiten (von - bis)	12053-12058
Seitenumfang	6
Fachzeitschrift	Journal of Physical Chemistry B
Jahrgang	111
Ausgabenummer	42
Elektronisch veröffentlicht (E-Pub)	4 Okt. 2007
DOIs	https://doi.org/10.1021/jp072032f
Publikationsstatus	Veröffentlicht - 25 Okt. 2007
Extern publiziert	Ja

ASJC Scopus Sachgebiete

Physikalische und Theoretische Chemie
Oberflächen, Beschichtungen und Folien
Werkstoffchemie

Zugriff auf Dokument

10.1021/jp072032f

Andere Dateien und Links

Verknüpfung zur Publikation in Scopus

Dieses zitieren

@article{9cdc8e51a51c4800808fa16e55db6b3b,

title = "Chromophore localization in conjugated polymers: Molecular dynamics simulation",

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.",

author = "S. Grimm and D. Tabatabai and A. Scherer and Julia Michaelis and Irmgard Frank",

year = "2007",

month = oct,

day = "25",

doi = "10.1021/jp072032f",

language = "English",

volume = "111",

pages = "12053--12058",

journal = "Journal of Physical Chemistry B",

issn = "1520-6106",

publisher = "American Chemical Society",

number = "42",

}

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 - https://www.scopus.com/pages/publications/35748951044

U2 - 10.1021/jp072032f

DO - 10.1021/jp072032f

M3 - Article

AN - SCOPUS:35748951044

SN - 1520-6106

VL - 111

SP - 12053

EP - 12058

JO - Journal of Physical Chemistry B

JF - Journal of Physical Chemistry B

IS - 42

ER -