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• W2000338910 abstract "By means of Δ-SCF and time-dependent density functional theory (DFT) calculations on [Ru(LL)3]2+ (LL = bpy = 2,2‘-bipyridyl or bpz = 2,2‘ -bipyrazyl) complexes, we have found that emission of these two complexes could originate from two metal-to-ligand charge-transfer triplet states (3MLCT) that are quasi-degenerate and whose symmetries are D3 and C2. These two states are true minima. Calculated absorption and emission energies are in good agreement with experiment; the largest error is 0.14 eV, which is about the expected accuracy of the DFT calculations. For the first time, an optimized geometry for the metal-centered (MC) state is proposed for both of these complexes, and their energies are found to be almost degenerate with their corresponding 3MLCT states. These [RuII(LL)(η1-LL)2]2+ MC states have two vacant coordination sites on the metal, so they may react readily with their environment. If these MC states are able to de-excite by luminescence, the associated transition (ca. 1 eV) is found to be quite different from those of the 3MLCT states (ca. 2 eV)." @default.
• W2000338910 created "2016-06-24" @default.
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• W2000338910 date "2007-03-21" @default.
• W2000338910 modified "2023-10-16" @default.
• W2000338910 title "Is the ³MLCT the Only Photoreactive State of Polypyridyl Complexes?" @default.
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• W2000338910 doi "https://doi.org/10.1021/ic062193i" @default.
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