Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Structural and electronic properties of poly(9,9-dialkylfluorene)-based alternating copolymers in solution: An NMR spectroscopy and density functional theory study
Show others and affiliations
2013 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 117, no 35, 17969-17982 p.Article in journal (Refereed) Published
Abstract [en]

The structural and electronic properties of three alternating poly(9,9-dialkylfluorene) copolymers, poly[2,7-(9,9-bis(octyl)-fluorene)-alt- benzothiadiazole] (F8BT), poly[2,7-(9,9-bis(2′-ethylhexyl)-fluorene)-alt- thiophene S,S-dioxide] (PFTSO2), and poly[2,7-(9,9-bis(2′-ethylhexyl)- fluorene)-alt-1,4-phenylene] (PFP), containing, respectively, benzothiadiazole (BT), thiophene S,S-dioxide, and phenylene groups, have been investigated and compared to those of the homopolymer poly[2,7-(9,9-bis(2′-ethylhexyl)- fluorene)] (PF2/6). The NMR spectra and corresponding shielding tensors of the 1H and 13C nuclei have been studied in solution and are interpreted by density functional theory (DFT) with complete geometry optimization using the B3LYP functional. Particular emphasis is placed on the conformational behavior and electronic properties in the electronic ground state. In addition, time-dependent DFT is applied to obtain detailed insight into the character of selected excited states. A new TDDFT interpretation is presented for optical absorption spectra of singlet and triplet states that have previously been reported for these fluorene-based conjugated copolymers using photoexcitation and pulse radiolysis-energy transfer studies. As well as providing detailed assignment of excited states, the results show that the triplet excitation is slightly more localized than S1 excitation, in agreement with experimental observations. The DFT analysis provides a link between structure and NMR, optical, electronic properties, allowing optimization of the potential of such polymers for photovoltaic and electroluminescence applications.

Place, publisher, year, edition, pages
2013. Vol. 117, no 35, 17969-17982 p.
Keyword [en]
Alternating copolymer, Conformational behavior, Conjugated copolymers, Density functional theory studies, Electronic ground state, Geometry optimization, Singlet and triplet state, Structural and electronic properties
National Category
Physical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-133409DOI: 10.1021/jp4062576ISI: 000330162800010Scopus ID: 2-s2.0-84883665753OAI: oai:DiVA.org:kth-133409DiVA: diva2:661045
Note

QC 20140224

Available from: 2013-10-31 Created: 2013-10-31 Last updated: 2017-12-06Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textScopus

Authority records BETA

Ågren, Hans

Search in DiVA

By author/editor
Ågren, Hans
By organisation
Theoretical Chemistry and Biology
In the same journal
The Journal of Physical Chemistry C
Physical Chemistry

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 34 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf