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Issue 1, 2017
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Ultrafast transient IR spectroscopy and DFT calculations of ruthenium(II) polypyridyl complexes

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Ultrafast time-resolved infrared spectroscopy of [Ru(bpy)3]2+ (bpy = 2,2′-bipyridine), [Ru(mbpy)3]2+ (mbpy = 6-methyl-2,2′-bipyridine) and [Ru(mphen)3]2+ (mphen = 2-methyl-1,10′-phenanthroline) in deuterated acetonitrile serves to elucidate the evolution of the system following pulsed excitation into the 1MLCT band at 400 nm. While for [Ru(bpy)3]2+ no intermediate state can be evidenced for the relaxation of the corresponding 3MLCT state back to the ground state, for [Ru(mbpy)3]2+ and [Ru(mphen)3]2+ an intermediate state with a lifetime of about 400 ps is observed. The species associated IR difference spectra of this state are in good agreement with the calculated difference spectra of the lowest energy 3dd state using DFT. The calculated potential energy curves for all the complexes in the triplet manifold along the metal–ligand distance show that for [Ru(bpy)3]2+ the 3dd state is at a higher energy than the 3MLCT state and that there is a substantial barrier between the two minima. For [Ru(mbpy)3]2+ and [Ru(mphen)3]2+, the 3dd state is at a lower energy than the 3MLCT state.

Graphical abstract: Ultrafast transient IR spectroscopy and DFT calculations of ruthenium(ii) polypyridyl complexes

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Publication details

The article was received on 17 Mar 2016, accepted on 10 Aug 2016 and first published on 11 Aug 2016

Article type: Edge Article
DOI: 10.1039/C6SC01220E
Citation: Chem. Sci., 2017,8, 223-230
  • Open access: Creative Commons BY-NC license
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    Ultrafast transient IR spectroscopy and DFT calculations of ruthenium(II) polypyridyl complexes

    Q. Sun, B. Dereka, E. Vauthey, L. M. Lawson Daku and A. Hauser, Chem. Sci., 2017, 8, 223
    DOI: 10.1039/C6SC01220E

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