Journal
INORGANIC CHEMISTRY
Volume 48, Issue 22, Pages 10720-10725Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ic901477m
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Funding
- Laboratory Directed Research and Development (LDRD)
- Los Alamos National Laboratory is operated by Los Alamos National Security
- U.S. Department of Energy [DE-AC52-06NA25396]
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We use a combined, theoretical and experimental, approach to investigate the spectroscopic properties and electronic structure of three ruthenium polypyridyl complexes, [Ru(tpy)(2)](2+), [Ru(tpy)(bpy)(H2O)](2+), and [Ru(tpy)(bpy)(Cl)](+) (tpy = 2,2':6,2 ''-terpyridine and bpy = 2,2'-bipyridine) in acetone, dichloromethane, and water. All three complexes display strong absorption bands in the visible region corresponding to a metal-to-ligand-charge-transfer (MLCT) transition, as well as the emission bands arising from the lowest lying (MLCT)-M-3 state. [Ru(tpy)(bpy)(Cl)](+) undergoes substitution of the Cl- ligand by H2O in the presence of water. Density functional theory (DFT) calculations demonstrate that the triplet potential energy surfaces of these molecules are complicated, with several metal-centered ((MC)-M-3) and (MLCT)-M-3 states very close in energy. Solvent effects are included in the calculations via the polarizable continuum model as well as explicitly, and it is shown that they are critical for proper characterization of the triplet excited states of these complexes.
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