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Issue 47, 2014
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The effect of thermal motion on the electron localization in metal-to-ligand charge transfer excitations in [Fe(bpy)3]2+

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Abstract

Accurate electronic structure calculations of the lowest excited states have been performed on twenty snapshots of a molecular dynamics simulation of [Fe(bpy)3]2+ dissolved in water. The thermal motion distorts the structure of the complex from its average D3 symmetry, causing the localization on one bipyridine ligand of the excited electron in the metal-to-ligand charge transfer (MLCT) state. The excitation energy is about 0.25 eV lower than that for the delocalized description of the MLCT state and is in good agreement with experiments. The composition of the MLCT band is carefully analyzed and the effect of thermal motion on the mechanism of light-induced spin crossover is discussed.

Graphical abstract: The effect of thermal motion on the electron localization in metal-to-ligand charge transfer excitations in [Fe(bpy)3]2+

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Publication details

The article was received on 28 Jul 2014, accepted on 09 Oct 2014 and first published on 09 Oct 2014


Article type: Paper
DOI: 10.1039/C4DT02294G
Citation: Dalton Trans., 2014,43, 17838-17846
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    The effect of thermal motion on the electron localization in metal-to-ligand charge transfer excitations in [Fe(bpy)3]2+

    A. Domingo, C. Sousa and C. de Graaf, Dalton Trans., 2014, 43, 17838
    DOI: 10.1039/C4DT02294G

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