Autor segons l'article: Sousa C, Domingo A, de Graaf C
Departament: Química Física i Inorgànica
Autor/s de la URV: De Graaf, Cornelis / Domingo Palau, Anna Maria
Paraules clau: 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
Resum: 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.
Àrees temàtiques: 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
Accès a la llicència d'ús: https://creativecommons.org/licenses/by/3.0/es/
ISSN: 15213765
Adreça de correu electrònic de l'autor: coen.degraaf@urv.cat annamaria.domingo@estudiants.urv.cat
Identificador de l'autor: 0000-0001-8114-6658
Data d'alta del registre: 2024-09-07
Versió de l'article dipositat: info:eu-repo/semantics/acceptedVersion
Enllaç font original: https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/chem.201704854
URL Document de llicència: https://repositori.urv.cat/ca/proteccio-de-dades/
Referència a l'article segons font original: Chemistry-A European Journal. 24 (20): 5146-5152
Referència 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 de l'article: 10.1002/chem.201704854
Entitat: Universitat Rovira i Virgili
Any de publicació de la revista: 2018
Tipus de publicació: Journal Publications