Articles producció científica> Química Física i Inorgànica

Controlling the Lifetime of the Triplet MLCT State in Fe(II) Polypyridyl Complexes through Ligand Modification

  • Datos identificativos

    Identificador: imarina:6170420
    Autores:
    Wu, JianfangAlias, Marcde Graaf, Coen
    Resumen:
    A computational study is presented in which two strategies of ligand modifications have been explored to invert the relative energy of the metal-to-ligand charge transfer (MLCT) and metal-centered (MC) state in Fe(II)-polypyridyl complexes. Replacing the bipyridines by stronger sigma donors increases the ligand-field strength and pushes the MC state to higher energy, while the use of ligands with a larger pi conjugation leads to lower MLCT energies.
  • Otros:

    Autor según el artículo: Wu, Jianfang; Alias, Marc; de Graaf, Coen;
    Departamento: Química Física i Inorgànica
    Autor/es de la URV: De Graaf, Cornelis
    Palabras clave: Ultrafast decay Transition-metal-complexes Structural dynamics Quantum Photo deactivation Phosphine complexes Iron porphyrins Intersystem crossing Induced spin-crossover Hartree-fock Fe(ii) complexes Excited state lifetime Crystal-structure Charge Basis-sets Ab initio calculations
    Resumen: A computational study is presented in which two strategies of ligand modifications have been explored to invert the relative energy of the metal-to-ligand charge transfer (MLCT) and metal-centered (MC) state in Fe(II)-polypyridyl complexes. Replacing the bipyridines by stronger sigma donors increases the ligand-field strength and pushes the MC state to higher energy, while the use of ligands with a larger pi conjugation leads to lower MLCT energies.
    Áreas temáticas: Inorganic chemistry Chemistry, inorganic & nuclear
    Acceso a la licencia de uso: https://creativecommons.org/licenses/by/3.0/es/
    ISSN: 23046740
    Direcció de correo del autor: coen.degraaf@urv.cat
    Identificador del autor: 0000-0001-8114-6658
    Fecha de alta del registro: 2023-02-26
    Versión del articulo depositado: info:eu-repo/semantics/publishedVersion
    Enlace a la fuente original: https://www.mdpi.com/2304-6740/8/2/16
    Referencia al articulo segun fuente origial: Inorganics. 8 (2):
    Referencia de l'ítem segons les normes APA: Wu, Jianfang; Alias, Marc; de Graaf, Coen; (2020). Controlling the Lifetime of the Triplet MLCT State in Fe(II) Polypyridyl Complexes through Ligand Modification. Inorganics, 8(2), -. DOI: 10.3390/inorganics8020016
    URL Documento de licencia: https://repositori.urv.cat/ca/proteccio-de-dades/
    DOI del artículo: 10.3390/inorganics8020016
    Entidad: Universitat Rovira i Virgili
    Año de publicación de la revista: 2020
    Tipo de publicación: Journal Publications
  • Palabras clave:

    Chemistry, Inorganic & Nuclear,Inorganic Chemistry
    Ultrafast decay
    Transition-metal-complexes
    Structural dynamics
    Quantum
    Photo deactivation
    Phosphine complexes
    Iron porphyrins
    Intersystem crossing
    Induced spin-crossover
    Hartree-fock
    Fe(ii) complexes
    Excited state lifetime
    Crystal-structure
    Charge
    Basis-sets
    Ab initio calculations
    Inorganic chemistry
    Chemistry, inorganic & nuclear
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