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A Computational Study on the Lowest Triplet State of Ruthenium Polypyridyl Complexes used in Artificial Photosynthesis
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- Borg, O. Anders (author)
- Uppsala universitet,Kvantkemi
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- Godinho, Sofia (author)
- Uppsala universitet,Kvantkemi
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- Lundqvist, Maria (author)
- Uppsala universitet,Kvantkemi
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- (creator_code:org_t)
- 2008-04-22
- 2008
- English.
- In: Journal of Physical Chemistry A. - : American Chemical Society (ACS). - 1089-5639 .- 1520-5215. ; 112:19, s. 4470-4476
- Journal article (peer-reviewed)
Abstract
Subject headings
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- 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.
Subject headings
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
- NATURVETENSKAP -- Fysik -- Atom- och molekylfysik och optik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Atom and Molecular Physics and Optics (hsv//eng)
Keyword
- Chemistry
- Kemi
Publication and Content Type
- ref (subject category)
- art (subject category)
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- Borg, O. Anders
- Godinho, Sofia
- Lundqvist, Maria
- Lunell, Sten
- Persson, Petter
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- NATURAL SCIENCES
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- Uppsala University
- Lund University
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