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Calculations of interfacial interactions in pyrene-Ipa rod sensitized nanostructured TiO2

Pal, S.; Galoppnini, E.; Sundström, Villy LU and Persson, Petter LU (2009) In Dalton Transactions 45. p.10021-10031
Abstract
Pyrene chromophores carrying different rigid rod spacer groups (ethynylene, ethynylene-phenylene-ethynylene, and ethynylene-bicyclo[2.2.2]octylene-ethynylene) and bound to TiO2 nanostructured materials via an isophthalic acid (Ipa) anchor group have been investigated using quantum chemical calculations in order to elucidate structural and electronic properties of dye-sensitized semiconductor structures capable of long-range photoinduced interfacial electron transfer. The calculations are used to study firstly the effect of the anchor and spacer groups on the electronic properties of the pyrene-dyes, secondly the binding of isophthalic acid to nanostructured TiO2, and thirdly the interfacial electronic interactions for dye-sensitized... (More)
Pyrene chromophores carrying different rigid rod spacer groups (ethynylene, ethynylene-phenylene-ethynylene, and ethynylene-bicyclo[2.2.2]octylene-ethynylene) and bound to TiO2 nanostructured materials via an isophthalic acid (Ipa) anchor group have been investigated using quantum chemical calculations in order to elucidate structural and electronic properties of dye-sensitized semiconductor structures capable of long-range photoinduced interfacial electron transfer. The calculations are used to study firstly the effect of the anchor and spacer groups on the electronic properties of the pyrene-dyes, secondly the binding of isophthalic acid to nanostructured TiO2, and thirdly the interfacial electronic interactions for dye-sensitized nanostructured TiO2 relevant to dye-sensitized solar cell applications. Together, these calculations provide theoretical insights into the effect of incorporating rigid rod anchor-cum-spacer group motifs in sensitizers for e.g. solar cell applications. In particular, the calculations help to rationalize the strong influence of the rods on the photophysical properties of the sensitizers in terms of electronic interactions between the individual chromophore, spacer, and anchor segments, as well as to provide information about interfacial electronic interactions of interest for the capabilities of the rods to act as efficient mediators of photoinduced interfacial charge separation. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Dalton Transactions
volume
45
pages
10021 - 10031
publisher
Royal Society of Chemistry
external identifiers
  • wos:000271714800011
  • scopus:72749089849
ISSN
1477-9234
DOI
10.1039/b910880g
language
English
LU publication?
yes
id
0bab3105-d485-43e0-a9e9-e730aa991586 (old id 1457588)
date added to LUP
2009-09-01 14:09:18
date last changed
2017-09-17 04:34:49
@article{0bab3105-d485-43e0-a9e9-e730aa991586,
  abstract     = {Pyrene chromophores carrying different rigid rod spacer groups (ethynylene, ethynylene-phenylene-ethynylene, and ethynylene-bicyclo[2.2.2]octylene-ethynylene) and bound to TiO2 nanostructured materials via an isophthalic acid (Ipa) anchor group have been investigated using quantum chemical calculations in order to elucidate structural and electronic properties of dye-sensitized semiconductor structures capable of long-range photoinduced interfacial electron transfer. The calculations are used to study firstly the effect of the anchor and spacer groups on the electronic properties of the pyrene-dyes, secondly the binding of isophthalic acid to nanostructured TiO2, and thirdly the interfacial electronic interactions for dye-sensitized nanostructured TiO2 relevant to dye-sensitized solar cell applications. Together, these calculations provide theoretical insights into the effect of incorporating rigid rod anchor-cum-spacer group motifs in sensitizers for e.g. solar cell applications. In particular, the calculations help to rationalize the strong influence of the rods on the photophysical properties of the sensitizers in terms of electronic interactions between the individual chromophore, spacer, and anchor segments, as well as to provide information about interfacial electronic interactions of interest for the capabilities of the rods to act as efficient mediators of photoinduced interfacial charge separation.},
  author       = {Pal, S. and Galoppnini, E. and Sundström, Villy and Persson, Petter},
  issn         = {1477-9234},
  language     = {eng},
  pages        = {10021--10031},
  publisher    = {Royal Society of Chemistry},
  series       = {Dalton Transactions},
  title        = {Calculations of interfacial interactions in pyrene-Ipa rod sensitized nanostructured TiO2},
  url          = {http://dx.doi.org/10.1039/b910880g},
  volume       = {45},
  year         = {2009},
}