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Spectroscopic determination of crystal field splittings in lanthanide double deckers

Marx, R ; Moro, F ; Dörfel, M ; Ungur, L ; Waters, M ; Jiang, S. D ; Orlita, M ; Taylor, J ; Frey, W ; Chibotaru, L. F ; van Slageren, J

Chemical science (Cambridge), 2014-01, Vol.5 (8), p.3287-3293 [Periódico revisado por pares]

The Royal Society of Chemistry

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  • Título:
    Spectroscopic determination of crystal field splittings in lanthanide double deckers
  • Autor: Marx, R ; Moro, F ; Dörfel, M ; Ungur, L ; Waters, M ; Jiang, S. D ; Orlita, M ; Taylor, J ; Frey, W ; Chibotaru, L. F ; van Slageren, J
  • Assuntos: Chemical Sciences ; Condensed Matter ; Crystals ; Derivatives ; Infrared ; Magnets ; Mathematical analysis ; Neutron scattering ; Physics ; Spectroscopy ; Splitting
  • É parte de: Chemical science (Cambridge), 2014-01, Vol.5 (8), p.3287-3293
  • Notas: 996593-996595
    For ESI and crystallographic data in CIF or other electronic format see DOI
    Electronic supplementary information (ESI) available: Details on synthesis, crystallography and calculations. Experimental magnetometry, INS and FIR data, further spectral simulations, outputs from CASSCF calculations. CCDC
    10.1039/c4sc00751d
    ObjectType-Article-1
    SourceType-Scholarly Journals-1
    ObjectType-Feature-2
    content type line 23
  • Descrição: We have investigated the crystal field splitting in the archetypal lanthanide-based single-ion magnets and related complexes (NBu 4 ) + [LnPc 2 ] − ·2dmf (Ln = Dy, Ho, Er; dmf = N , N -dimethylformamide) by means of far infrared and inelastic neutron scattering spectroscopies. In each case, we have found several features corresponding to direct crystal field transitions within the ground multiplet. The observation of three independent peaks in the holmium derivative enabled us to derive crystal field splitting parameters. In addition, we have carried out CASSCF calculations. We show that exploiting the interplay of CASSCF calculation (for the composition of the states) and advanced spectroscopic measurements (for accurate determination of the energies) is a very powerful approach to gain insight into the electronic structure of lanthanide-based single-molecule magnets. Far-infrared and inelastic neutron scattering spectroscopy and CASSCF calculations allow detailed insight into the electronic structure of single ion magnets.
  • Editor: The Royal Society of Chemistry
  • Idioma: Inglês
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  • Realização: ABCD-USP USP   Logos de Redes Sociais: Freepik

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