Calculations of interfacial interactions in pyrene-Ipa rod sensitized nanostructured TiO2
(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)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/1457588
- author
- Pal, S. ; Galoppnini, E. ; Sundström, Villy LU and Persson, Petter LU
- organization
- publishing date
- 2009
- 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
- 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
- 0bab3105-d485-43e0-a9e9-e730aa991586 (old id 1457588)
- date added to LUP
- 2016-04-01 11:40:04
- date last changed
- 2022-01-26 08:28:03
@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}},
doi = {{10.1039/b910880g}},
volume = {{45}},
year = {{2009}},
}