Articles producció científica> Química Física i Inorgànica

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

  • Datos identificativos

    Identificador: PC:1089
    Handle: http://hdl.handle.net/20.500.11797/PC1089
  • Autores:

    Domingo, A.
    Sousa, S.
    De Graaf, C.
  • Otros:

    Autor según el artículo: Domingo, A. Sousa, S. De Graaf, C.
    Versión del articulo depositado: info:eu-repo/semantics/submittedVersion
    Enlace a la fuente original: http://pubs.rsc.org/en/Content/ArticleLanding/2014/DT/C4DT02294G#!divAbstract
    Departamento: Química Física i Inorgànica
    DOI del artículo: 10.1039/C4DT02294G
    Resumen: 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.
    Entidad: Universitat Rovira i Virgili.
    Año de publicación de la revista: 2014
    Acceso a la licencia de uso: https://creativecommons.org/licenses/by/3.0/es/
    Página inicial: 17838
    Página final: 17846
    Volumen de revista: 43