Journal
INORGANIC CHEMISTRY
Volume 52, Issue 23, Pages 13369-13374Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ic402453p
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Funding
- CALMIP [2012-p1112]
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The ground and excited states of iron(II) bis(dipyridylbenzene) were probed by means of DFT and TDDFT. In comparison to the well-known Fe(tpy)(2)(2+), this neutral complex should not suffer from ligand loss, and it displays a better absorption profile in the visible region. The relative energies of the spectroscopically relevant excited states ((MLCT)-M-3, (MC)-M-3, (MLCT)-M-5, and (MC)-M-5) are quite different from those of its archetypical counterpart and thus make it a promising candidate for photophysics in general.
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