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Portrait of Tönu Pullerits; Photo: Kennet Ruona

Tönu Pullerits

Professor

Portrait of Tönu Pullerits; Photo: Kennet Ruona

Spectroscopic units in conjugated polymers: A quantum chemically founded concept?

Author

  • Wichard Beenken
  • Tönu Pullerits

Summary, in English

In conjugated polymers the concept of spectroscopic units belonging to different spatial segments of the chain, which are responsible for the spectroscopic properties of the polymer, has been used to explain the spectral heterogeneity and the excitation migration by (Forster type) hopping transfer. In the present work we study the possible mechanism of segmentation of polythiophene into spectroscopic units by using quantum-chemical methods (ZINDO). We found that static geometric defects such as kinks or torsions do not result in a significant localization of the excited states to a certain segment. Hence, we propose that a dynamic localization of excitation due to the interaction between the nuclear and electronic degrees of freedom is responsible for the formation of the spectroscopic units.

Department/s

  • Chemical Physics

Publishing year

2004

Language

English

Pages

6164-6169

Publication/Series

The Journal of Physical Chemistry Part B

Volume

108

Issue

20

Document type

Journal article

Publisher

The American Chemical Society (ACS)

Topic

  • Atom and Molecular Physics and Optics

Status

Published

Research group

  • Pullerits

ISBN/ISSN/Other

  • ISSN: 1520-5207