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

O Borg, Sofia Godinho, Maria Lundqvist, Sten Lunell, Petter Persson

Research output: Contribution to journalArticlepeer-review

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.
Original languageEnglish
Pages (from-to)4470-4476
JournalThe Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory
Volume112
Issue number19
DOIs
Publication statusPublished - 2008

Bibliographical note

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)

Subject classification (UKÄ)

  • Atom and Molecular Physics and Optics

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