2026-10-12T00:20:49Zhttps://www.radar-service.eu/oai/OAIHandler

10.35097/sqa8baap3hheb2782026-10-09T11:05:24Zradar4kit

https://dx.doi.org/10.35097/sqa8baap3hheb278 Arneth, Jan Pachl, Christian Roesky, Peter W. Fink, Karin Klingeler, Rüdiger Towards Understanding Prolate 4$f$ Monomers: Numerical Predictions and Experimental Validation of Electronic Properties and Slow Relaxation in a Muffin-shaped Er$^\mathrm{III}$ Complex Karlsruhe Institute of Technology 2026 Engineering dataset Dataset info:eu-repo/semantics/openAccess https://creativecommons.org/licenses/by-nc/4.0/legalcode Greif, Gerlinde Beier, Birte We report the synthesis, crystal structure and magnetic properties of the muffin-shaped complex [Er(PPTMP)$_2$(H$_2$O)][OTf]$_3$ (PPTMP = (4-(6-(1,10-phenanthrolin-2-yl)pyridin-2-yl)-1H-1,2,3-triazol-1-yl)methyl pivalate) (\one). Complex \one\ is shown to exhibit field-induced slow relaxation of the magnetisation at $B = 0.1$~T via two distinct relaxation paths. Using tunable high-frequency/high-field electron paramagnetic resonance spectroscopy we experimentally determine the effective $g$-factors and zero field splittings of the two energetically lowest Kramers doublets (KD). Our data reveal that the distorted muffin-shaped ligand field favours an $m \simeq \pm 9/2$ magnetic ground state, while the main contribution to the first excited KD at $\Delta_{1 \rightarrow 2} = 780(5)$~GHz is suggested to be $m \simeq \pm 5/2$. The ground state $g$-tensor has generally axial form but hosts significant transversal components, which we conclude to be the source of SMM-silent behaviour in zero field. Our findings are backed up by \textit{ab-initio} spin-orbit configuration interaction calculations showing excellent agreement with the experimental data and in particular highlight that the counterions should be included in the numerical modelling of the crystalline structure. Additional output file for the publication, includes another README file. Greif, Gerlinde Beier, Birte https://publikationen.bibliothek.kit.edu/1000189498 application/x-tar