Please use this identifier to cite or link to this item: https://doi.org/10.1039/c4sc00751d
Title: Spectroscopic determination of crystal field splittings in lanthanide double deckers
Authors: Marx, R
Moro, F
Doerfel, M
Ungur, L 
Waters, M
Jiang, SD
Orlita, M
Taylor, J
Frey, W
Chibotaru, LF
van Slageren, J
Keywords: Science & Technology
Physical Sciences
Chemistry, Multidisciplinary
Chemistry
SINGLE-ION MAGNETS
ANISOTROPY BARRIER
MOLECULE MAGNETS
COMPLEXES
RELAXATION
LIGAND
MAGNETIZATION
TRANSITION
BEHAVIOR
Issue Date: 1-Jan-2014
Publisher: ROYAL SOC CHEMISTRY
Citation: Marx, R, Moro, F, Doerfel, M, Ungur, L, Waters, M, Jiang, SD, Orlita, M, Taylor, J, Frey, W, Chibotaru, LF, van Slageren, J (2014-01-01). Spectroscopic determination of crystal field splittings in lanthanide double deckers. CHEMICAL SCIENCE 5 (8) : 3287-3293. ScholarBank@NUS Repository. https://doi.org/10.1039/c4sc00751d
Abstract: We have investigated the crystal field splitting in the archetypal lanthanide-based single-ion magnets and related complexes (NBu4) +[LnPc2]-·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. © the Partner Organisations 2014.
Source Title: CHEMICAL SCIENCE
URI: https://scholarbank.nus.edu.sg/handle/10635/228681
ISSN: 2041-6520
2041-6539
DOI: 10.1039/c4sc00751d
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