Computational study of the lowest triplet state of ruthenium polypyridyl complexes used in artificial photosynthesis.

by: OA Borg, SS Godinho, MJ Lundqvist, S Lunell, P Persson

The journal of physical chemistry. A, Vol. 112, No. 19. (15 May 2008), pp. 4470-4476.

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DOI, American Chem. Soc. Publications, Pubmed, Hubmed

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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.

@article{citeulike:2968718, 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.}, address = {Department of Quantum Chemistry, Uppsala University, Box 518, SE-751 20 Uppsala, Sweden.}, author = {Borg, O. A. and Godinho, S. S. and Lundqvist, M. J. and Lunell, S. and Persson, P. }, citeulike-article-id = {2968718}, doi = {http://dx.doi.org/10.1021/jp8000702}, issn = {1520-5215}, journal = {The journal of physical chemistry. A}, keywords = {artificial\_photosynthesis, ruthenium}, month = {May}, number = {19}, pages = {4470--4476}, posted-at = {2008-07-07 10:06:17}, priority = {2}, 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} }

RIS record

TY - JOUR ID - citeulike:2968718 L3 - citeulike-article-id:2968718 TI - Computational study of the lowest triplet state of ruthenium polypyridyl complexes used in artificial photosynthesis. JF - The journal of physical chemistry. A VL - 112 IS - 19 SP - 4470 EP - 4476 AD - Department of Quantum Chemistry, Uppsala University, Box 518, SE-751 20 Uppsala, Sweden. SN - 1520-5215 N2 - 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. KW - artificial_photosynthesis KW - ruthenium AU - Borg, OA AU - Godinho, SS AU - Lundqvist, MJ AU - Lunell, S AU - Persson, P PY - 2008/05/15/ UR - http://dx.doi.org/10.1021/jp8000702 ER -

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