Autor según el artículo: De Graaf, C. ; Domingo, A; Angeli, C; Robert, V.
Departamento: Química Física i Inorgànica
Autor/es de la URV: DE GRAAF , CORNELIS; Domingo, A; Angeli, C; Robert, V.
Palabras clave: electron transfer transition metal complexes electronic structure
Resumen: The key role of the molecular orbitals in describing electron transfer processes is put in evidence for the intervalence charge transfer (IVCT) of a synthetic non-haem binuclear mixed-valence Fe3+/Fe2+ compound. The electronic reorganization induced by the IVCT can be quantified by controlling the adaptation of the molecular orbitals to the charge transfer process. We evaluate the transition energy and its polarization e¿ects on the molecular orbital by means of ab initio calculations. The resulting energetic profile of the IVCT shows strong similarities to the Marcus¿ model, suggesting a response behaviour of the ensemble of electrons analogue to that of the solvent. We quantify the extent of the electronic reorganization induced by the IVCT process to be 11.74 eV, a very large e¿ect that induces the crossing of states reducing the total energy of the transfer to 0.89 eV.
Grupo de investigación: Química Quàntica
Áreas temáticas: Química Química Chemistry
Acceso a la licencia de uso: https://creativecommons.org/licenses/by/3.0/es/
ISSN: 0192-8651
Identificador del autor: 0000-0001-8114-6658; ; ;
Fecha de alta del registro: 2018-02-28
Página final: 869
Volumen de revista: 36
Versión del articulo depositado: info:eu-repo/semantics/acceptedVersion
Enlace a la fuente original: http://onlinelibrary.wiley.com/doi/10.1002/jcc.23871/abstract
Programa de financiación: altres; Agence Nationale de la Recherche; ANR-2010-BLAN-703 altres; excellence network Chemistry of Complex Systems; LabEx CSC, ANR-10-LABX-0026 CSC) plan; Excelencia; CTQ 2011-23140 altres; Grupos consolidados; 2009SGR462
URL Documento de licencia: https://repositori.urv.cat/ca/proteccio-de-dades/
DOI del artículo: 10.1002/jcc.23871
Entidad: Universitat Rovira i Virgili
Año de publicación de la revista: 2015
Página inicial: 861
Tipo de publicación: Article Artículo Article
Repositori URV