Autor según el artículo: Sousa C, de Graaf C, Rudavskyi A, Broer R
Departamento: Química Física i Inorgànica
Autor/es de la URV: De Graaf, Cornelis
Palabras clave: Transition Transient absorption-spectroscopy State Relaxation Photophysics Perturbation-theory Ligand-field Isolated iron(ii) complex Density-functional theory Basis-sets
Resumen: The deactivation pathway of the light-induced spin crossover process in two Fe(II) complexes has been studied by combining density functional theory calculations for the geometries and the normal vibrational modes and highly correlated wave function methods for the energies and spin-orbit coupling effects. For the two systems considered, the mechanism of the photoinduced conversion from the low-spin singlet to the high-spin quintet state implies two intersystem crossings through intermediate triplet states. However, for the [Fe(mtz)6]2+ complex, the process occurs within few picoseconds and involves uniquely metal-centered electronic states, whereas for the [Fe(phen)3]2+ system the deactivation channel involves both metal to ligand charge transfer and metal-centered states and takes place in a femtosecond time scale.
Áreas temáticas: Química Physics, atomic, molecular & chemical Physical and theoretical chemistry Odontología Medicine (miscellaneous) Medicina ii Medicina i Materiais Interdisciplinar Geociências General medicine Farmacia Ensino Engenharias iv Engenharias iii Engenharias ii Ciências biológicas ii Ciências biológicas i Ciências ambientais Ciências agrárias i Chemistry, physical Biotecnología Biodiversidade Astronomia / física
Acceso a la licencia de uso: https://creativecommons.org/licenses/by/3.0/es/
ISSN: 15205215
Direcció de correo del autor: coen.degraaf@urv.cat
Identificador del autor: 0000-0001-8114-6658
Fecha de alta del registro: 2024-09-07
Versión del articulo depositado: info:eu-repo/semantics/acceptedVersion
URL Documento de licencia: https://repositori.urv.cat/ca/proteccio-de-dades/
Referencia al articulo segun fuente origial: Journal Of Physical Chemistry a. 121 (51): 9720-9727
Referencia de l'ítem segons les normes APA: Sousa C, de Graaf C, Rudavskyi A, Broer R (2017). Theoretical Study of the Light-Induced Spin Crossover Mechanism in [Fe(mtz)6]2+ and [Fe(phen)3]2. Journal Of Physical Chemistry a, 121(51), 9720-9727. DOI: 10.1021/acs.jpca.7b10687
Entidad: Universitat Rovira i Virgili
Año de publicación de la revista: 2017
Tipo de publicación: Journal Publications
Repositori URV