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Article

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Accepted version

Publication date

2017-11-30

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Please use this identifier to cite or link to this item: 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+

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https://doi.org/10.1021/acs.jpca.7b10687

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.

Subject

Lligands, Ferro, Teoria del funcional de densitat, Funcions d'ona

Subject (English)

Ligands, Iron, Density functionals, Wave functions

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Articles publicats en revistes (Ciència dels Materials i Química Física)

Citation

SOUSA ROMERO, Carmen, et al. 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, num. 51, pags. 9720-9727. ISSN 1089-5639. [consulted: 9 of June of 2026]. Available at: https://hdl.handle.net/2445/162908

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