Carregant...
Fitxers
Tipus de document
ArticleVersió
Versió acceptadaData de publicació
Tots els drets reservats
Si us plau utilitzeu sempre aquest identificador per citar o enllaçar aquest document: https://hdl.handle.net/2445/162908
Theoretical study of the light-induced spin crossover mechanism in [Fe(mtz)6]2+ and [Fe(phen)3]2+
Títol de la revista
Director/Tutor
ISSN de la revista
Títol del volum
Recurs relacionat
Resum
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, while for the [Fe(mtz)6]2+ complex, the process occurs within few picoseconds and involves uniquely metal-centered electronic states, 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.
Matèries (anglès)
Citació
Citació
SOUSA ROMERO, Carmen, GRAAF, Coen de, RUDAVSKYI, Andrii, BROER, Ria. Theoretical study of the light-induced spin crossover mechanism in [Fe(mtz)6]2+ and [Fe(phen)3]2+. _Journal of Physical Chemistry A_. 2017. Vol. 121, núm. 51, pàgs. 9720-9727. [consulta: 20 de gener de 2026]. ISSN: 1089-5639. [Disponible a: https://hdl.handle.net/2445/162908]