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A Mononuclear Non-Heme High-Spin Iron(III)-Hydroperoxo Complex as an Active Oxidant in Sulfoxidation Reactions
- A Mononuclear Non-Heme High-Spin Iron(III)-Hydroperoxo Complex as an Active Oxidant in Sulfoxidation Reactions
- Kim, YM[Kim, Yun Mi]; Cho, KB[Cho, Kyung-Bin]; Cho, J[Cho, Jaeheung]; Wang, BJ[Wang, Binju]; Li, CS[Li, Chunsen]; Shaik, S[Shaik, Sason]; Nam, W[Nam, Wonwoo]
- DGIST Authors
- Cho, J[Cho, Jaeheung]
- Issue Date
- Journal of the American Chemical Society, 135(24), 8838-8841
- Article Type
- Bond Cleavages; Chemical Compound; Chemistry; Covalent Bond; Density Functional Theory; DFT Calculation; Electron; Electron Spin Resonance; Experimental Evidence; Ferric Compounds; Heterocyclic Compounds; Hydroperoxo Complex; Iron(III) Hydroperoxo Complex; Models, Molecular; Number of Electrons; Oxidants; Oxidation-Reduction; Peroxides; Reaction Pathways; Spin State; Sulfides; Sulfoxidation; Synthesis (Chemical); Unclassified Drug
- We report the first direct experimental evidence showing that a high-spin iron(III)-hydroperoxo complex bearing an N-methylated cyclam ligand can oxidize thioanisoles. DFT calculations showed that the reaction pathway involves heterolytic O-O bond cleavage and that the choice of the heterolytic pathway versus the homolytic pathway is dependent on the spin state and the number of electrons in the dxz orbital of the FeIII-OOH species. © 2013 American Chemical Society.
- AMER CHEMICAL SOC
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- Emerging Materials ScienceETC1. Journal Articles
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