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^*

^*Corresponding author for this work

Ludwig-Maximilians-Universität München (LMU)

Research output: Contribution to journal › Article › Research › 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.

Original language	English
Pages (from-to)	12053-12058
Number of pages	6
Journal	Journal of Physical Chemistry B
Volume	111
Issue number	42
E-pub ahead of print	4 Oct 2007
DOIs	https://doi.org/10.1021/jp072032f
Publication status	Published - 25 Oct 2007
Externally published	Yes

ASJC Scopus subject areas

Physical and Theoretical Chemistry
Surfaces, Coatings and Films
Materials Chemistry

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10.1021/jp072032f

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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",

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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 -

Chromophore localization in conjugated polymers: Molecular dynamics simulation

Abstract

ASJC Scopus subject areas

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