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Title: Theoretical evidence for the direct 3MLCT-HS deactivation in the light-induced spin crossover of Fe(II)-polypyridyl complexes
Author: Sousa Romero, Carmen
Llunell Marí, Miquel
Domingo, Alex
Graaf, Coen de
Keywords: Ferro
Spin (Física nuclear)
Nuclear spin
Issue Date: 5-Jan-2018
Publisher: Royal Society of Chemistry
Abstract: Spin-orbit couplings have been calculated in twenty snapshots of a molecular dynamics trajectory of [Fe(bpy)3]2+ to address the importance of geometrical distortions and second-order spin-orbit coupling on the intersystem crossing rate constants in the light-induced spin crossover process. It was found that the effective spin-orbit coupling between the 3MLCT and 5T2 state is much larger than the direct coupling in the symmetric structure, which opens the possibility of a direct 3MLCT-5T2 deactivation without the intervention of triplet metal-centered states. Based on the calculated deactivation times, we conclude that both the direct path- way and the one involving intermediate triplet states are active in the ultrafast population of the metastable HS state, bringing in agreement two experimental observations that advocate for either deactivation mechanism. This resolves a long-standing dispute about the deactivation mechanism of Fe(II)-polypyridyl complexes in particular, and about light-induced magnetism in transition metal complexes in general.
Note: Versió postprint del document publicat a:
It is part of: Physical Chemistry Chemical Physics, 2018, vol. 20, num. 4, p. 2351-2355
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ISSN: 1463-9076
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)

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