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Lanthanide-based single molecule magnets: First principle considerations

Boris Le Guennic, Institut des Sciences Chimiques de Rennes

Salle de séminaire IRSAMC, Jeudi 17 Mars, 14h - 15h

Complexes containing trivalent lanthanide ions are of great interest in molecular magnetism. They can give rise to SMM with slow magnetic relaxation, uniaxial magnetic anisotropy and high-energy barrier to the reversal of the magnetic moment. These features originate from the subtle interplay between the spin-orbit coupling and the crystal field interaction created by the ligands surrounding the lanthanide ion. Few general rules for building SMM have been formulated but no fundamental magneto-structural relationship explaining the behaviour of lanthanide-based SMM has been proposed yet [1].

To this end, ab initio calculations (SA-CASSCF/PT2/SI-SO) [2] are one of the most appropriate tools to get a reliable insight into the electronic structure of these compounds. Herein, the elucidation of the magnetic behaviour of several dysprosium(III) and ytterbium(III) complexes is reported.[3]

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[2] F. Aquilante, L. De Vico, N. Ferré, G. Ghibo, P.-A. Malmqvist, P. Neogrady, T. B. Pedersen, M. Pitonak, M. Reiher, B. O. Roos, L. Serrano-Andrés, M. Urban, V. Veryazov, R. Lindh J. Comput. Chem. 2010, 31, 224.
[3] a) T. T. da Cunha, J. Jung, M.-E. Boulon, G. Campo, F. Pointillart, C. L. M. Pereira, B. Le Guennic, O. Cador, K. Bernot, F. Pineider, S. Golhen, L. Ouahab J. Am. Chem. Soc. 2013, 135, 16332. b) G. Cosquer, F. Pointillart, J. Jung, B. Le Guennic, S. Golhen, O. Cador, Y. Guyot, A. Brenier, O. Maury, L. Ouahab Eur. J. Inorg. Chem. 2014, 69. c) J. Jung, O. Cador, K. Bernot, F. Pointillart, J. Luzon, B. Le Guennic Beilstein J. Nanotech. 2014, 5, 2267. d) F. Pointillart, J. Jung, R. Berraud- Pache, B. Le Guennic, V. Dorcet, S. Golhen, O. Cador, O. Maury, S. Decurtins, S.-X. Liu, L. Ouahab Inorg. Chem. 2015, 54, 5384. e) F. Pointillart, B. Le Guennic, O. Cador, O. Maury, L. Ouahab, Acc. Chem. Res., 2015, 48, 2834.