{
  "abstract": "Density functional theory (DFT) investigations were performed on a diverse library of iron(II) dichloride complexes bearing iminopyridine (ImPy) ligands to establish robust structure-property relationships governing their electronic and vibrational behavior. The pronounced structural flexibility of ImPy ligands generates multiple coordination motifs and spin-state manifolds, which frequently complicate experimental characterization and spectroscopic assignment. By systematically correlating geometric descriptors with infrared (IR) and ultraviolet-visible (UV-Vis) signatures, we identify reliable markers of both spin states and local coordination environments across mononuclear and dinuclear complexes. The computational trends show strong agreement with experimental benchmarks, establishing a diagnostic spectroscopic interpretation framework of coordination geometry and spin states in structurally flexible ImPy-Fe complexes, even in the absence of crystallographic data. Ultimately, this study offers a valuable framework for the informed design of next-generation iron (pre)catalysts, helping to tune electronic landscapes and spin-state populations for optimized reactivity.",
  "abstract_shown": true,
  "affiliations": [
    "Department of Chemistry, NIS Interdepartmental Research Center and INSTM Reference Center, University of Torino, via G. Quarello 15/A, TorinoI-10135, Italy.",
    "CNR-Istituto di Scienze e Tecnologie Chimiche \"Giulio Natta\" (SCITEC), via A. Corti 12, MilanoI-20133, Italy.",
    "CNR-Istituto di Scienze e Tecnologie Chimiche \"Giulio Natta\" (SCITEC), via Golgi 19, MilanoI-20133, Italy.",
    "Department of Chemistry and Biology, University of Salerno, via Ponte don Melillo, 24, Fisciano, Salerno84084, Italy."
  ],
  "article_type": "research article",
  "arxiv": null,
  "author_total": 5,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Anna Maria Fovanna"
    },
    {
      "affs": [
        1
      ],
      "name": "Giuseppe Leone",
      "orcid": "0000-0001-6977-2920"
    },
    {
      "affs": [
        2
      ],
      "name": "Marco Cavazzini"
    },
    {
      "affs": [
        3
      ],
      "name": "Laura Falivene",
      "orcid": "0000-0003-1509-6191"
    },
    {
      "affs": [
        0
      ],
      "name": "Elena Groppo",
      "orcid": "0000-0003-4153-5709"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/47trnxd3ytx7h.bib",
  "cited_by": 0,
  "doi": "10.1021/acs.inorgchem.6c02696",
  "fulltext_url": "https://europepmc.org/articles/PMC13599391",
  "id": "47trnxd3ytx7h",
  "issns": [
    "0020-1669",
    "1520-510X"
  ],
  "landing_url": "https://europepmc.org/article/MED/42916167",
  "language": "eng",
  "licence": "CC-BY",
  "licence_label": "CC BY",
  "licence_source": "article",
  "licence_url": "https://creativecommons.org/licenses/by/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "openalex",
      "3107|Advanced Chemical Physics Studies"
    ]
  ],
  "openalex": "W7208808199",
  "pdf_url": "https://europepmc.org/articles/PMC13599391?pdf=render",
  "pmcid": "PMC13599391",
  "pmid": "42916167",
  "published": "2026-09-01",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/47trnxd3ytx7h.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:21:02Z",
      "native_id": "MED:42916167",
      "source": "europepmc",
      "url": "https://europepmc.org/article/MED/42916167"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "openalex:3107|Advanced Chemical Physics Studies",
      "subfield": "amo"
    }
  ],
  "title": "Atomistic Origin of Structural, Vibrational, and Electronic Fingerprints in Iminopyridine Iron(II) Dichloride Complexes.",
  "title_text": "Atomistic Origin of Structural, Vibrational, and Electronic Fingerprints in Iminopyridine Iron(II) Dichloride Complexes.",
  "type": "peer-reviewed",
  "updated_at": "2026-10-30T12:21:02Z",
  "url": "https://research.draconitic.com/paper/47trnxd3ytx7h",
  "venue": "Inorganic chemistry",
  "versions": []
}