We have investigated the crystal field splitting in the archetypal lanthanide-based single-ion magnets and related complexes (NBu4)+LnPc2-middle dot2dmf (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.
%0 Journal Article
%1 C4SC00751D
%A Marx, R.
%A Moro, F.
%A Doerfel, M.
%A Ungur, L.
%A Waters, M.
%A Jiang, S. D.
%A Orlita, M.
%A Taylor, J.
%A Frey, W.
%A Chibotaru, L. F.
%A van Slageren, J.
%D 2014
%I The Royal Society of Chemistry
%J Chem. Sci.
%K deckers double lanthanide
%N 8
%P 3287-3293
%R 10.1039/C4SC00751D
%T Spectroscopic determination of crystal field splittings in lanthanide double deckers
%U http://dx.doi.org/10.1039/C4SC00751D
%V 5
%X We have investigated the crystal field splitting in the archetypal lanthanide-based single-ion magnets and related complexes (NBu4)+LnPc2-middle dot2dmf (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.
@article{C4SC00751D,
abstract = {We have investigated the crystal field splitting in the archetypal lanthanide-based single-ion magnets and related complexes (NBu4)+[LnPc2]-[middle 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.},
added-at = {2018-03-12T15:26:05.000+0100},
author = {Marx, R. and Moro, F. and Doerfel, M. and Ungur, L. and Waters, M. and Jiang, S. D. and Orlita, M. and Taylor, J. and Frey, W. and Chibotaru, L. F. and van Slageren, J.},
biburl = {https://puma.ub.uni-stuttgart.de/bibtex/201f44a93a61c92743d522ef5d00dbbeb/ulrikeoffenbeck},
doi = {10.1039/C4SC00751D},
interhash = {9e5b244fa51144ad0d38118916347eda},
intrahash = {01f44a93a61c92743d522ef5d00dbbeb},
journal = {Chem. Sci.},
keywords = {deckers double lanthanide},
number = 8,
pages = {3287-3293},
publisher = {The Royal Society of Chemistry},
timestamp = {2018-03-12T14:26:05.000+0100},
title = {Spectroscopic determination of crystal field splittings in lanthanide double deckers},
url = {http://dx.doi.org/10.1039/C4SC00751D},
volume = 5,
year = 2014
}
