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Updated: Jul 11, 2026

Synthesis of Cyclic Polymers and Characterization of Their Diffusive Motion in the Melt State at the Single Molecule Level
Published on: September 26, 2016
Chromophore localization in conjugated polymers: molecular dynamics simulation
S Grimm1, D Tabatabai, A Scherer
1Department of Chemistry and Biochemistry, Center for Nanoscience and Nanosystems Initiative Munich, Ludwig Maximilians University Munich, 81337 Munich, Germany.
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.
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