{
  "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.",
  "abstract_shown": true,
  "affiliations": [
    "Institute of Inorganic Chemistry, Karlsruhe Institute of Technology (KIT, Kaiserstr. 12, Karlsruhe, Germany, 76131",
    "Institute of Nanotechnology, Karlsruhe Institute of Technology (KIT, Kaiserstr. 12, Karlsruhe, Germany, 76131",
    "Institute for Quantum Materials and Technologies, Karlsruhe Institute of Technology (KIT, Kaiserstr. 12, Karlsruhe, Germany, 76131",
    "Centre Européen de Sciences Quantiques (CESQ",
    "Institut de Science et d’Ingénierie Supramoléculaires (ISIS"
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 9,
  "authors": [
    {
      "affs": [
        0,
        1
      ],
      "name": "Christian F. Pachl",
      "orcid": "0009-0005-8105-0409"
    },
    {
      "affs": [
        0
      ],
      "name": "Sukhen Bala",
      "orcid": "0000-0002-8973-6342"
    },
    {
      "affs": [
        2
      ],
      "name": "Senthil K. Kuppusamy",
      "orcid": "0000-0002-1501-7759"
    },
    {
      "affs": [
        1
      ],
      "name": "Andreas Bischoff",
      "orcid": "0009-0006-1856-5650"
    },
    {
      "affs": [
        0
      ],
      "name": "Christopher E. Anson",
      "orcid": "0000-0001-7992-7797"
    },
    {
      "affs": [
        1,
        2,
        3,
        4
      ],
      "name": "Mario Ruben",
      "orcid": "0000-0002-7718-7016"
    },
    {
      "affs": [
        0,
        1,
        2
      ],
      "name": "Jonas Braun",
      "orcid": "0000-0002-2590-4546"
    },
    {
      "affs": [
        1
      ],
      "name": "Karin Fink",
      "orcid": "0000-0001-6204-4832"
    },
    {
      "affs": [
        0,
        1,
        2
      ],
      "name": "Annie K. Powell",
      "orcid": "0000-0003-3944-7427"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/5gddzzw7wyggf.bib",
  "cited_by": 0,
  "doi": "10.26434/chemrxiv.15008936/v1",
  "fulltext_url": null,
  "id": "5gddzzw7wyggf",
  "issns": [],
  "landing_url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008936/v1",
  "language": null,
  "licence": "CC-BY",
  "licence_label": "CC BY",
  "licence_source": "journal",
  "licence_url": "https://creativecommons.org/licenses/by/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "openalex",
      "2504|Magnetism in coordination complexes"
    ]
  ],
  "openalex": "W7163317435",
  "pdf_url": null,
  "pmcid": null,
  "pmid": null,
  "published": "2026-09-16",
  "publisher": "American Chemical Society (ACS)",
  "ris": "https://research.draconitic.com/paper/5gddzzw7wyggf.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:19Z",
      "native_id": "10.26434/chemrxiv.15008936",
      "source": "chemrxiv",
      "url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008936/v1"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "openalex:2504|Magnetism in coordination complexes",
      "subfield": "materials-polymers"
    }
  ],
  "title": "Octahedral Ligand Field as Magnetic Coordinate Frame in a Luminescent DyIII Single Molecule Magnet",
  "title_text": "Octahedral Ligand Field as Magnetic Coordinate Frame in a Luminescent DyIII Single Molecule Magnet",
  "type": "preprint",
  "updated_at": "2026-10-30T12:17:19Z",
  "url": "https://research.draconitic.com/paper/5gddzzw7wyggf",
  "venue": "ChemRxiv",
  "versions": []
}