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oai:recercat.cat:2445/1952702025-12-04T21:40:31Zcom_2072_1057col_2072_478917col_2072_478933

urn:hdl:2445/195270 Spin-phonon coupling and slow-magnetic relaxation in pristine ferrocenium Amoza Dávila, Martín Maxwell Villacorta, Lindley Andrés Aliaga-Alcalde, Núria Gómez Coca, Silvia Ruiz Sabín, Eliseo Propietats magnètiques Fonons Ferromagnetisme Magnetic properties Phonons Ferromagnetism 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. 2023-03-14T18:48:29Z 2023-03-14T18:48:29Z 2021-09-28 2023-03-14T18:48:29Z info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion Reproducció del document publicat a: https://doi.org/10.1002/chem.202102603 Chemistry-A European Journal, 2021, vol. 27, num. 66, p. 16440-16447 https://doi.org/10.1002/chem.202102603 cc-by-nc-nd (c) Amoza, Martín et al., 2021 http://creativecommons.org/licenses/by-nc-nd/3.0/es/ info:eu-repo/semantics/openAccess Wiley-VCH Articles publicats en revistes (Química Inorgànica i Orgànica)