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Computational Study of the Lowest Triplet State of Ruthenium Polypyridyl Complexes Used in Artificial Photosynthesis.

Borg, O; Godinho, Sofia; Lundqvist, Maria; Lunell, Sten and Persson, Petter LU (2008) In The journal of physical chemistry. A 112(19). p.4470-4476
Abstract
The potential energy surfaces of the first excited triplet state of some ruthenium polypyridyl complexes were investigated by means of density functional theory. Focus was placed on the interaction between the geometrical changes accompanying the photoactivity of these complexes when used as antenna complexes in artificial photosynthesis and dye-sensitized solar cells and the accompanying changes in electronic structure. The loss process (3)MLCT --> (3)MC can be understood by means of ligand-field splitting, traced down to the coordination of the central ruthenium atom.
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
The journal of physical chemistry. A
volume
112
issue
19
pages
4470 - 4476
publisher
The American Chemical Society
external identifiers
  • pmid:18426189
  • scopus:53349161650
ISSN
1520-5215
DOI
10.1021/jp8000702
language
English
LU publication?
yes
id
9416782b-87a7-4396-8839-f519211ab127 (old id 1147178)
date added to LUP
2009-03-04 12:35:00
date last changed
2017-01-15 03:55:58
@article{9416782b-87a7-4396-8839-f519211ab127,
  abstract     = {The potential energy surfaces of the first excited triplet state of some ruthenium polypyridyl complexes were investigated by means of density functional theory. Focus was placed on the interaction between the geometrical changes accompanying the photoactivity of these complexes when used as antenna complexes in artificial photosynthesis and dye-sensitized solar cells and the accompanying changes in electronic structure. The loss process (3)MLCT --> (3)MC can be understood by means of ligand-field splitting, traced down to the coordination of the central ruthenium atom.},
  author       = {Borg, O and Godinho, Sofia and Lundqvist, Maria and Lunell, Sten and Persson, Petter},
  issn         = {1520-5215},
  language     = {eng},
  number       = {19},
  pages        = {4470--4476},
  publisher    = {The American Chemical Society},
  series       = {The journal of physical chemistry. A},
  title        = {Computational Study of the Lowest Triplet State of Ruthenium Polypyridyl Complexes Used in Artificial Photosynthesis.},
  url          = {http://dx.doi.org/10.1021/jp8000702},
  volume       = {112},
  year         = {2008},
}