期刊
CHEMICAL SCIENCE
卷 5, 期 8, 页码 3287-3293出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c4sc00751d
关键词
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资金
- EPRSC [EP/G004757/1,2]
- DFG
- COST [CM1006]
- STFC
- EU (IEF) [253980]
- Alexander von Humboldt foundation
- Flemish Science Foundation FWO-Vlaanderen
- INPAC
- Methusalem
- EPSRC [EP/G004757/1, EP/G004757/2] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/G004757/1, EP/G004757/2] Funding Source: researchfish
We have investigated the crystal field splitting in the archetypal lanthanide-based single-ion magnets and related complexes (NBu4)(+)[LnPc(2)](-)center dot 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.
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