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Title: Theoretical study of the light-induced spin crossover mechanism in [Fe(mtz)6]2+ and [Fe(phen)3]2+
Author: Sousa Romero, Carmen
Graaf, Coen de
Rudavskyi, Andrii
Broer, Ria
Keywords: Lligands
Teoria del funcional de densitat
Funcions d'ona
Density functionals
Wave functions
Issue Date: 30-Nov-2017
Publisher: American Chemical Society
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, 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.
Note: Versió postprint del document publicat a:
It is part of: Journal of Physical Chemistry A, 2017, vol. 121, num. 51, p. 9720-9727
Related resource:
ISSN: 1089-5639
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)

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