Spectroscopic units in conjugated polymers: A quantum chemically founded concept?
(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)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/139025
- author
- Beenken, Wichard LU and Pullerits, Tönu LU
- organization
- publishing date
- 2004
- 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 (ACS)
- external identifiers
-
- wos:000221455000007
- pmid:18950096
- scopus:2642519796
- pmid:18950096
- ISSN
- 1520-5207
- DOI
- 10.1021/jp037332l
- language
- English
- LU publication?
- yes
- additional info
- The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Chemical Physics (S) (011001060)
- id
- e42e93b6-b36f-4f3a-9cd2-62d747a0edd4 (old id 139025)
- date added to LUP
- 2016-04-01 16:53:55
- date last changed
- 2022-04-23 01:16:30
@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 (ACS)}},
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}},
doi = {{10.1021/jp037332l}},
volume = {{108}},
year = {{2004}},
}