Autor según el artículo: Coen de Graaf Gerard Alcover-Fortuny Rosa Caballol
Departamento: Química Física i Inorgànica
Autor/es de la URV: Rosa Caballol Gerard Alcover-Fortuny DE GRAAF, CORNELIS
Palabras clave: spin crossover
Resumen: Reversible, room-temperature light-induced spin-crossover has been reported in a Ni–porphyrin functionalized with a phenylazopyridine (PAPy) ligand (Venkataramani et al., Science, 2011, 331, 445). Upon light irradiation (500 nm), the azopyridine moiety induces a change in the Ni(II) coordination sphere from square planar (n = 4) to square pyramid (n = 5), leading to a change in the total spin of the molecule from S = 0 to S = 1. The trans– cis isomerization in the azopyridine ligand has been proposed to trigger the spin-crossover effect. However, the radiation used to induce the HS state is about 135 nm red-shifted with respect to the radiation used for trans– cis isomerization of the NQN double bond in other compounds. To elucidate the light-induced spin-crossover mechanism of this Ni(II) compound, a combined DFT/CASSCF/CASPT2 study has been performed to determine the most stable cis and trans conformers with n = 4 or n = 5, and to characterize the excitation that triggers the SCO process. π–π interactions between porphyrin and PAPy are shown to play an essential role in the spin crossover.
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: 1463-9076
Identificador del autor: 0000-0001-8114-6658 n/a n/a
Fecha de alta del registro: 2015-05-18
Página final: 225
Volumen de revista: 17
Versión del articulo depositado: info:eu-repo/semantics/acceptedVersion
Enlace a la fuente original: https://pubs.rsc.org/en/content/articlelanding/2015/CP/C4CP04402A#!divAbstract
URL Documento de licencia: https://repositori.urv.cat/ca/proteccio-de-dades/
DOI del artículo: 10.1039/C4CP04402A
Entidad: Universitat Rovira i Virgili
Año de publicación de la revista: 2015
Página inicial: 217
Tipo de publicación: Article Artículo Article
Repositori URV