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Quantum Chemical Calculations of Side-Group Stacking and Electronic Properties in Thiophene-Quinoxaline Polymers

Hedström, Svante LU and Persson, Petter LU (2012) In Journal of Physical Chemistry C 116(51). p.26700-26706
Abstract
Organic bulk heterojunction (BHJ) solar cells offer a viable source of solar energy. Structural organization is crucial in BHJ cells but hard to achieve and assess due to limitations in experimental methodology. Quantum chemical methods have here been used to gain further insight into the geometric and optical properties of a promising light-harvesting polymer, poly[2,3-bis(3-octyloxyphenyl)quinoxaline-5,8-diyl-alt-thiophene-2,5-diyl] (TQ1). Calculations show that favorable positions of the two alkoxyphenyl side groups on each TQ1 monomer allow nonbonded side-group stacking interactions with the neighboring units in both directions. This yields a unique, helical geometry with enhanced intramolecular ordering that promotes extensive... (More)
Organic bulk heterojunction (BHJ) solar cells offer a viable source of solar energy. Structural organization is crucial in BHJ cells but hard to achieve and assess due to limitations in experimental methodology. Quantum chemical methods have here been used to gain further insight into the geometric and optical properties of a promising light-harvesting polymer, poly[2,3-bis(3-octyloxyphenyl)quinoxaline-5,8-diyl-alt-thiophene-2,5-diyl] (TQ1). Calculations show that favorable positions of the two alkoxyphenyl side groups on each TQ1 monomer allow nonbonded side-group stacking interactions with the neighboring units in both directions. This yields a unique, helical geometry with enhanced intramolecular ordering that promotes extensive electronic conjugation. Adequate description of this effect requires computational methods that include dispersion corrections. A strategy based on such side-group interactions is proposed for designing new polymers. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Journal of Physical Chemistry C
volume
116
issue
51
pages
26700 - 26706
publisher
The American Chemical Society
external identifiers
  • wos:000312681500003
  • scopus:84871651757
ISSN
1932-7447
DOI
10.1021/jp308063u
language
English
LU publication?
yes
id
c7bf59dd-48b0-45ba-8387-ce38e9a78202 (old id 3504159)
date added to LUP
2013-02-21 13:40:27
date last changed
2017-10-01 03:08:24
@article{c7bf59dd-48b0-45ba-8387-ce38e9a78202,
  abstract     = {Organic bulk heterojunction (BHJ) solar cells offer a viable source of solar energy. Structural organization is crucial in BHJ cells but hard to achieve and assess due to limitations in experimental methodology. Quantum chemical methods have here been used to gain further insight into the geometric and optical properties of a promising light-harvesting polymer, poly[2,3-bis(3-octyloxyphenyl)quinoxaline-5,8-diyl-alt-thiophene-2,5-diyl] (TQ1). Calculations show that favorable positions of the two alkoxyphenyl side groups on each TQ1 monomer allow nonbonded side-group stacking interactions with the neighboring units in both directions. This yields a unique, helical geometry with enhanced intramolecular ordering that promotes extensive electronic conjugation. Adequate description of this effect requires computational methods that include dispersion corrections. A strategy based on such side-group interactions is proposed for designing new polymers.},
  author       = {Hedström, Svante and Persson, Petter},
  issn         = {1932-7447},
  language     = {eng},
  number       = {51},
  pages        = {26700--26706},
  publisher    = {The American Chemical Society},
  series       = {Journal of Physical Chemistry C},
  title        = {Quantum Chemical Calculations of Side-Group Stacking and Electronic Properties in Thiophene-Quinoxaline Polymers},
  url          = {http://dx.doi.org/10.1021/jp308063u},
  volume       = {116},
  year         = {2012},
}