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Calculated optoelectronic properties of ruthenium tris-bipyridine dyes containing oligophenyleneethynylene rigid rod linkers in different chemical environments

Lundqvist, M. J.; Galoppini, E.; Meyer, G. J. and Persson, Petter LU (2007) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 111(8). p.1487-1497
Abstract
Ruthenium tris-bipyridine dyes containing oligophenyleneethynylene (OPE) rigid rod linker groups ([Ru(bpy)(3)](2+), [Ru(bpy)(2)bpy-E-Ipa](2+), [Ru(bpy)(2)bpy-E-Ph-E-Ipa](2+), and [Ru(bpy)(2)bpy-E-Bco-E-Ipa](2+), where bpy = 2,2'-bipyridine, E = ethynylene, Ph = p-phenylene, Bco = bicyclo[2.2.2]octylene, and Ipa = isophthalic acid) have been investigated using DFT and TD-DFT calculations to elucidate the influence of the rigid rod on their optoelectronic properties. Experimentally observed differences in the optical absorption for the different complexes are discussed on the basis of TD-DFT simulated absorption spectra. A comparison of the calculated optoelectronic properties of [Ru(bpy)(2)bpy-E-Ph-E-Ipa](2+) in different chemical... (More)
Ruthenium tris-bipyridine dyes containing oligophenyleneethynylene (OPE) rigid rod linker groups ([Ru(bpy)(3)](2+), [Ru(bpy)(2)bpy-E-Ipa](2+), [Ru(bpy)(2)bpy-E-Ph-E-Ipa](2+), and [Ru(bpy)(2)bpy-E-Bco-E-Ipa](2+), where bpy = 2,2'-bipyridine, E = ethynylene, Ph = p-phenylene, Bco = bicyclo[2.2.2]octylene, and Ipa = isophthalic acid) have been investigated using DFT and TD-DFT calculations to elucidate the influence of the rigid rod on their optoelectronic properties. Experimentally observed differences in the optical absorption for the different complexes are discussed on the basis of TD-DFT simulated absorption spectra. A comparison of the calculated optoelectronic properties of [Ru(bpy)(2)bpy-E-Ph-E-Ipa](2+) in different chemical environments, that is, in different solvents and with or without counter ions, suggests that both the absorption spectra and the redox properties of the dyes with OPE rods are sensitive to the environment. The calculations show that spurious low-energy charge-transfer excitations present in the TD-DFT calculations of the extended systems in vacuum are removed when the environment is included in the calculations. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory
volume
111
issue
8
pages
1487 - 1497
publisher
The American Chemical Society
external identifiers
  • wos:000244348100013
  • scopus:33947393033
ISSN
1520-5215
DOI
10.1021/jp064219x
language
English
LU publication?
yes
id
6a3e861c-60d5-47b5-aa36-18add83c5d82 (old id 673636)
date added to LUP
2007-12-17 15:50:17
date last changed
2017-10-01 04:42:50
@article{6a3e861c-60d5-47b5-aa36-18add83c5d82,
  abstract     = {Ruthenium tris-bipyridine dyes containing oligophenyleneethynylene (OPE) rigid rod linker groups ([Ru(bpy)(3)](2+), [Ru(bpy)(2)bpy-E-Ipa](2+), [Ru(bpy)(2)bpy-E-Ph-E-Ipa](2+), and [Ru(bpy)(2)bpy-E-Bco-E-Ipa](2+), where bpy = 2,2'-bipyridine, E = ethynylene, Ph = p-phenylene, Bco = bicyclo[2.2.2]octylene, and Ipa = isophthalic acid) have been investigated using DFT and TD-DFT calculations to elucidate the influence of the rigid rod on their optoelectronic properties. Experimentally observed differences in the optical absorption for the different complexes are discussed on the basis of TD-DFT simulated absorption spectra. A comparison of the calculated optoelectronic properties of [Ru(bpy)(2)bpy-E-Ph-E-Ipa](2+) in different chemical environments, that is, in different solvents and with or without counter ions, suggests that both the absorption spectra and the redox properties of the dyes with OPE rods are sensitive to the environment. The calculations show that spurious low-energy charge-transfer excitations present in the TD-DFT calculations of the extended systems in vacuum are removed when the environment is included in the calculations.},
  author       = {Lundqvist, M. J. and Galoppini, E. and Meyer, G. J. and Persson, Petter},
  issn         = {1520-5215},
  language     = {eng},
  number       = {8},
  pages        = {1487--1497},
  publisher    = {The American Chemical Society},
  series       = {The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory},
  title        = {Calculated optoelectronic properties of ruthenium tris-bipyridine dyes containing oligophenyleneethynylene rigid rod linkers in different chemical environments},
  url          = {http://dx.doi.org/10.1021/jp064219x},
  volume       = {111},
  year         = {2007},
}