4.8 Article

A Crystalline Iron Terminal Methylidene

Journal

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Volume 143, Issue 41, Pages 17219-17225

Publisher

AMER CHEMICAL SOC
DOI: 10.1021/jacs.1c08202

Keywords

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Funding

  1. Friedrich-Alexander-University Erlangen-Nurnberg (FAU)
  2. Bundesministerium fur Bildung und Forschung [03SF0502, 03HY105I]
  3. Swiss National Science Foundation [P400P2_191101]
  4. Swiss National Science Foundation (SNF) [P400P2_191101] Funding Source: Swiss National Science Foundation (SNF)

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Iron methylidene species are important intermediates in the Fischer-Tropsch process and olefin cyclopropanation. In this study, an iron terminal methylidene complex has been characterized and its electronic structure validated. Computational analysis shows high Fe = CH2 bond covalency, considerable double bond order, and substantial alkylidene character in the complex.
Iron methylidene species are alleged intermediates in the Fischer-Tropsch process and in olefin cyclopropanation, yet iron methylidene complexes with unambiguously established molecular and electronic structures remain elusive. In this study, we characterize an iron terminal methylidene complex by single-crystal X-ray diffractometry (scXRD), CHN combustion elemental analysis, H-1/C-13/P-31/H-1-C-13 NMR, and zero-field Fe-57 Mossbauer spectroscopy and study its reactivity. A series of closely related complexes in different oxidation states were synthesized, isolated and characterized in order to validate the electronic structure of the title methylidene complex. The computational analysis substantiates the proposed Fischer-type electronic description while emphasizing high Fe = CH2 bond covalency, considerable double bond order, and thus, substantial alkylidene character.

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