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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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Article information


Submitted
28 Jul 2014
Accepted
09 Oct 2014
First published
09 Oct 2014

Dalton Trans., 2014,43, 17838-17846
Article type
Paper

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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