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PreprintCC BYChemRxiv

Octahedral Ligand Field as Magnetic Coordinate Frame in a Luminescent DyIII Single Molecule Magnet

  • Christian F. Pachl1,2
  • Sukhen Bala1
  • Senthil K. Kuppusamy3
  • Andreas Bischoff2
  • Christopher E. Anson1
  • Mario Ruben2,3,4,5
  • Jonas Braun1,2,3
  • Karin Fink2
  • Annie K. Powell1,2,3
5 affiliations
  1. 1Institute of Inorganic Chemistry, Karlsruhe Institute of Technology (KIT, Kaiserstr. 12, Karlsruhe, Germany, 76131
  2. 2Institute of Nanotechnology, Karlsruhe Institute of Technology (KIT, Kaiserstr. 12, Karlsruhe, Germany, 76131
  3. 3Institute for Quantum Materials and Technologies, Karlsruhe Institute of Technology (KIT, Kaiserstr. 12, Karlsruhe, Germany, 76131
  4. 4Centre Européen de Sciences Quantiques (CESQ
  5. 5Institut de Science et d’Ingénierie Supramoléculaires (ISIS
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Abstract

The synthesis of lanthanide complexes with low coordination numbers is challenging because the large ionic radii of lanthanide ions generally promote the formation of highly coordinated species. Achieving lower coordination geometries requires introducing significant steric hindrance. We report two low coordinated, almost perfectly octahedral lanthanide complexes [LnIII(Ph3PO)4(HBS)2](OTf) (Ln = DyIII (1), YbIII (2) and NdIII (3), Ph3PO = triphenylphosphine oxide; HBS = 4-hydroxybenzenesulfonate). Their magnetic and temperature-dependent luminescent properties have been systematically investigated showing field induced Single Molecule Magnet behavior and f-f optical transitions. To rationalize these properties with Complete Active Space Spin Orbit Configuration Interaction calculations, we have extended our program to compute magnetic dipole oscillator strengths. We showed that the octahedral ligand field acts as the magnetic main axes, that small geometric distortions induce significant anisotropy and simulated luminescent and magnetic data in very good agreement with experiment.

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Cite

BibTeXRIS
BibTeX
@misc{pachl2026octahedral,
  title = {{Octahedral Ligand Field as Magnetic Coordinate Frame in a Luminescent DyIII Single Molecule Magnet}},
  author = {Christian F. Pachl and Sukhen Bala and Senthil K. Kuppusamy and Andreas Bischoff and Christopher E. Anson and Mario Ruben and Jonas Braun and Karin Fink and Annie K. Powell},
  howpublished = {ChemRxiv},
  year = {2026},
  month = sep,
  doi = {10.26434/chemrxiv.15008936/v1},
  url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008936/v1},
  note = {CC BY},
}
RIS
TY  - UNPB
TI  - Octahedral Ligand Field as Magnetic Coordinate Frame in a Luminescent DyIII Single Molecule Magnet
AU  - Christian F. Pachl
AU  - Sukhen Bala
AU  - Senthil K. Kuppusamy
AU  - Andreas Bischoff
AU  - Christopher E. Anson
AU  - Mario Ruben
AU  - Jonas Braun
AU  - Karin Fink
AU  - Annie K. Powell
PY  - 2026
DA  - 2026/09/16
PB  - ChemRxiv
DO  - 10.26434/chemrxiv.15008936/v1
UR  - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008936/v1
AB  - The synthesis of lanthanide complexes with low coordination numbers is challenging because the large ionic radii of lanthanide ions generally promote the formation of highly coordinated species. Achieving lower coordination geometries requires introducing significant steric hindrance. We report two low coordinated, almost perfectly octahedral lanthanide complexes [LnIII(Ph3PO)4(HBS)2](OTf) (Ln = DyIII (1), YbIII (2) and NdIII (3), Ph3PO = triphenylphosphine oxide; HBS = 4-hydroxybenzenesulfonate). Their magnetic and temperature-dependent luminescent properties have been systematically investigated showing field induced Single Molecule Magnet behavior and f-f optical transitions. To rationalize these properties with Complete Active Space Spin Orbit Configuration Interaction calculations, we have extended our program to compute magnetic dipole oscillator strengths. We showed that the octahedral ligand field acts as the magnetic main axes, that small geometric distortions induce significant anisotropy and simulated luminescent and magnetic data in very good agreement with experiment.
ER  -