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Peer-reviewedCC BYInorganic chemistry

Atomistic Origin of Structural, Vibrational, and Electronic Fingerprints in Iminopyridine Iron(II) Dichloride Complexes.

  • Anna Maria Fovanna1
  • Giuseppe Leone2
  • Marco Cavazzini3
  • Laura Falivene4
  • Elena Groppo1
4 affiliations
  1. 1Department of Chemistry, NIS Interdepartmental Research Center and INSTM Reference Center, University of Torino, via G. Quarello 15/A, TorinoI-10135, Italy.
  2. 2CNR-Istituto di Scienze e Tecnologie Chimiche "Giulio Natta" (SCITEC), via A. Corti 12, MilanoI-20133, Italy.
  3. 3CNR-Istituto di Scienze e Tecnologie Chimiche "Giulio Natta" (SCITEC), via Golgi 19, MilanoI-20133, Italy.
  4. 4Department of Chemistry and Biology, University of Salerno, via Ponte don Melillo, 24, Fisciano, Salerno84084, Italy.
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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.

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Cite

BibTeXRIS
BibTeX
@article{fovanna2026atomistic,
  title = {{Atomistic Origin of Structural, Vibrational, and Electronic Fingerprints in Iminopyridine Iron(II) Dichloride Complexes.}},
  author = {Anna Maria Fovanna and Giuseppe Leone and Marco Cavazzini and Laura Falivene and Elena Groppo},
  journal = {Inorganic chemistry},
  year = {2026},
  month = sep,
  doi = {10.1021/acs.inorgchem.6c02696},
  url = {https://europepmc.org/article/MED/42916167},
  note = {CC BY},
}
RIS
TY  - JOUR
TI  - Atomistic Origin of Structural, Vibrational, and Electronic Fingerprints in Iminopyridine Iron(II) Dichloride Complexes.
AU  - Anna Maria Fovanna
AU  - Giuseppe Leone
AU  - Marco Cavazzini
AU  - Laura Falivene
AU  - Elena Groppo
PY  - 2026
DA  - 2026/09/01
JO  - Inorganic chemistry
DO  - 10.1021/acs.inorgchem.6c02696
UR  - https://europepmc.org/article/MED/42916167
AB  - 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.
SN  - 0020-1669
SN  - 1520-510X
ER  -