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Insights into Molecular Magnetism in Metal-Metal Bonded Systems as Revealed by a Spectroscopic and Computational Analysis of Diiron Complexes.

Samuel M GreerKathryn M GramignaChristine M ThomasSebastian A StoianStephen Hill
Published in: Inorganic chemistry (2020)
A pair of bimetallic compounds featuring Fe-Fe bonds, [Fe(iPrNPPh2)3FeR] (R = PMe3, ≡NtBu), have been investigated using High-Frequency Electron Paramagnetic Resonance (HFEPR) as well as field- and temperature-dependent 57Fe nuclear γ resonance (Mössbauer) spectroscopy. To gain insight into the local site electronic structure, we have concurrently studied a compound containing a single Fe(II) in a geometry analogous to that of one of the dimer sites. Our spectroscopic studies have allowed for the assessment of the electronic structure via the determination of the zero-field splitting and 57Fe hyperfine parameters for the entire series. We also report on our efforts to correlate structure with physical properties in metal-metal bonded systems using ligand field theory guided by quantum chemical calculations. Through the insight gained in this study, we discuss strategies for the design of single-molecule magnets based on polymetallic compounds linked via direct metal-metal bonds.
Keyphrases
  • single molecule
  • high frequency
  • metal organic framework
  • molecular docking
  • energy transfer
  • aqueous solution
  • physical activity
  • visible light
  • high resolution
  • living cells
  • mass spectrometry
  • monte carlo
  • high speed