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Si us plau utilitzeu sempre aquest identificador per citar o enllaçar aquest document: https://hdl.handle.net/2445/195270
Spin-phonon coupling and slow-magnetic relaxation in pristine ferrocenium
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We report the spin dynamic properties of non-substituted ferrocenium complexes. Ferrocenium shows a field-induced single-molecule magnet behaviour in DMF solution while cobaltocene lacks slow spin relaxation neither in powder nor in solution. Multireference quantum mechanical calculations give a non-Aufbau orbital occupation for ferrocenium with small first excitation energy that agrees with the relatively large measured magnetic anisotropy for a transition metal S=1/2 system. The analysis of the spin relaxation shows an important participation of quantum tunnelling, Raman, direct and local-mode mechanisms which depend on temperature and the external field conditions. The calculation of spin-phonon coupling constants for the vibrational modes shows that the first vibrational mode, despite having a low spin-phonon constant, is the most efficient process for the spin relaxation at low temperatures. In such conditions, vibrational modes with higher spin-phonon coupling constants are not populated. Additionally, the vibrational energy of this first mode is in excellent agreement with the experimental fitted value obtained from the local-mode mechanism.
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AMOZA DÁVILA, Martín, MAXWELL VILLACORTA, Lindley andrés, ALIAGA-ALCALDE, Núria, GÓMEZ COCA, Silvia, RUIZ SABÍN, Eliseo. Spin-phonon coupling and slow-magnetic relaxation in pristine ferrocenium. _Chemistry-A European Journal_. 2021. Vol. 27, núm. 66, pàgs. 16440-16447. [consulta: 22 de gener de 2026]. ISSN: 0947-6539. [Disponible a: https://hdl.handle.net/2445/195270]