Oxidation of Iron Complex with NHC Ligand with Molecular Iodine

S. S. Shapovalov, O. G. Tikhonova, I. V. Skabitskii, A. V. Kolos, S. G. Sakharov, Yu V. Torubaev

Research output: Contribution to journalArticlepeer-review

1 Scopus citations


Abstract: Complex (η5-C5H5)2Fe2(CO)4 (I) reacts with 1,3-dimethylimidazolium-2-carboxylate Me2ImCO2 to give asymmetric binuclear carbene iron complex (η5-C5H5)2Fe2(CO)3(Me2Im) (II) (Me2Im = 1,3-dimethylimidazol-2-ylidene). The oxidation of compound II with elemental iodine proceeds via two mechanisms, symmetrical and asymmetrical, to form four products: (η5-C5H5Fe(CO)2(Me2Im)I (III), (η5-C5H5)Fe(CO)2I (IV), (η5-C5H5Fe(CO)2(Me2Im)I3 (V), and ferrocene (VI). In each case, two pairs of reaction products have formed, two of which include NHC ligand: neutral iron(III) complex and ionic complex V. Optimal synthesis conditions to obtain preferably one of these complexes have been found. Geometry and transition state energy of supposed reaction mechanism have been calculated by quantum chemistry methods.

Original languageEnglish
Pages (from-to)1418-1423
Number of pages6
JournalRussian Journal of Inorganic Chemistry
Issue number11
StatePublished - 1 Nov 2019
Externally publishedYes


  • 1,3-dimethylimidazolium-2-carboxylate
  • carbene
  • carbonyl
  • cyclopentadienyl

ASJC Scopus subject areas

  • Materials Science (miscellaneous)
  • Physical and Theoretical Chemistry
  • Inorganic Chemistry


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