Author, as appears in the article.: Sousa C, de Graaf C, Rudavskyi A, Broer R
Department: Química Física i Inorgànica
URV's Author/s: De Graaf, Cornelis
Keywords: Transition Transient absorption-spectroscopy State Relaxation Photophysics Perturbation-theory Ligand-field Isolated iron(ii) complex Density-functional theory Basis-sets
Abstract: 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.
Thematic Areas: 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
licence for use: https://creativecommons.org/licenses/by/3.0/es/
ISSN: 15205215
Author's mail: coen.degraaf@urv.cat
Author identifier: 0000-0001-8114-6658
Record's date: 2024-09-07
Papper version: info:eu-repo/semantics/acceptedVersion
Link to the original source: https://pubs.acs.org/doi/10.1021/acs.jpca.7b10687
Licence document URL: https://repositori.urv.cat/ca/proteccio-de-dades/
Papper original source: Journal Of Physical Chemistry a. 121 (51): 9720-9727
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
Article's DOI: 10.1021/acs.jpca.7b10687
Entity: Universitat Rovira i Virgili
Journal publication year: 2017
Publication Type: Journal Publications
Repositori URV