Autor según el artículo: Sousa C, Domingo A, de Graaf C
Departamento: Química Física i Inorgànica
Autor/es de la URV: De Graaf, Cornelis / Domingo Palau, Anna Maria
Palabras clave: Transition-metal Spin crossover Single-molecule magnets Second-order spin-orbit coupling Opbe Light-induced magnetism Femtochemistry Energetics Electronic-structure Dynamics Complexes Charge Ab initio calculations
Resumen: The second-order spin-orbit coupling is evaluated in two transition-metal complexes to establish the effect on the deactivation mechanism of the excited low-spin state in systems that undergo spin transitions under the influence of light. We compare the standard perturbational approach to calculate the second-order interaction with a variational strategy based on the effective Hamiltonian theory and show that the former one can only be applied in some special cases and even then gives results that largely overestimate the interaction. The combined effect of geometry distortions and second-order spin-orbit coupling leads to sizeable interactions for states that are nearly uncoupled in the symmetric (average) structure of the complex. This opens the possibility of a direct deactivation from the singlet and triplet states of the metal-to-ligand charge-transfer manifold to the final high-spin state as suggested from the interpretation of experimental data but so far not supported by theoretical descriptions of the light-induced spin crossover.© 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.
Áreas temáticas: Química Organic chemistry Medicina i Materiais Interdisciplinar General medicine General chemistry Farmacia Engenharias iii Engenharias ii Ciências biológicas iii Ciências biológicas ii Ciências biológicas i Ciências agrárias i Chemistry, multidisciplinary Chemistry (miscellaneous) Chemistry (all) Chemistry Catalysis Biotecnología Biodiversidade Astronomia / física
Acceso a la licencia de uso: https://creativecommons.org/licenses/by/3.0/es/
ISSN: 15213765
Direcció de correo del autor: coen.degraaf@urv.cat annamaria.domingo@estudiants.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
Enlace a la fuente original: https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/chem.201704854
URL Documento de licencia: https://repositori.urv.cat/ca/proteccio-de-dades/
Referencia al articulo segun fuente origial: Chemistry-A European Journal. 24 (20): 5146-5152
Referencia de l'ítem segons les normes APA: Sousa C, Domingo A, de Graaf C (2018). Effect of Second-Order Spin-Orbit Coupling on the Interaction between Spin States in Spin-Crossover Systems.. Chemistry-A European Journal, 24(20), 5146-5152. DOI: 10.1002/chem.201704854
DOI del artículo: 10.1002/chem.201704854
Entidad: Universitat Rovira i Virgili
Año de publicación de la revista: 2018
Tipo de publicación: Journal Publications