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

Beenken, Wichard LU and Pullerits, Tönu LU (2004) In The Journal of Physical Chemistry Part B 108(20). p.6164-6169
Abstract
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... (More)
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. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
The Journal of Physical Chemistry Part B
volume
108
issue
20
pages
6164 - 6169
publisher
The American Chemical Society
external identifiers
  • wos:000221455000007
  • pmid:18950096
  • scopus:2642519796
ISSN
1520-5207
DOI
10.1021/jp037332l
language
English
LU publication?
yes
id
e42e93b6-b36f-4f3a-9cd2-62d747a0edd4 (old id 139025)
date added to LUP
2007-07-03 10:29:58
date last changed
2017-09-24 04:31:50
@article{e42e93b6-b36f-4f3a-9cd2-62d747a0edd4,
  abstract     = {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.},
  author       = {Beenken, Wichard and Pullerits, Tönu},
  issn         = {1520-5207},
  language     = {eng},
  number       = {20},
  pages        = {6164--6169},
  publisher    = {The American Chemical Society},
  series       = {The Journal of Physical Chemistry Part B},
  title        = {Spectroscopic units in conjugated polymers: A quantum chemically founded concept?},
  url          = {http://dx.doi.org/10.1021/jp037332l},
  volume       = {108},
  year         = {2004},
}