Please use this identifier to cite or link to this item: http://hdl.handle.net/2445/162908
Title: Theoretical study of the light-induced spin crossover mechanism in [Fe(mtz)6]2+ and [Fe(phen)3]2+
Author: Sousa Romero, Carmen
Graff, Cohen de
Rudavskyi, Andrii
Broer, R.
Keywords: Lligands
Ferro
Teoria del funcional de densitat
Funcions d'ona
Ligands
Iron
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: https://doi.org/10.1021/acs.jpca.7b10687
It is part of: Journal of Physical Chemistry A, 2017, vol. 121, num. 51, p. 9720-9727
URI: http://hdl.handle.net/2445/162908
Related resource: https://doi.org/10.1021/acs.jpca.7b10687
ISSN: 1089-5639
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)

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