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Issue 40, 2013
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Theoretical studies of iron(III)-catalyzed intramolecular C–H amination of azides

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Abstract

Density functional theory calculations have been carried out to study the reaction mechanism of the [FeIII(F20TPP)Cl] catalyzed C–H amination reaction. The calculations show that the classical three-step mechanism for other metals (Ru, Rh, Ir and Zn), including N2 liberation, C–N bond formation and 1,2-hydrogen shift, does not fit the iron(III)-catalyzed system. After N2 liberation, the favorable reaction pathway for the iron(III)-catalyzed system is a 1,2-hydrogen shift preceding C–N bond formation, i.e., a H-abstraction/radical rebound mechanism.

Graphical abstract: Theoretical studies of iron(iii)-catalyzed intramolecular C–H amination of azides

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The article was received on 18 Jul 2013, accepted on 16 Aug 2013 and first published on 19 Aug 2013


Article type: Communication
DOI: 10.1039/C3DT51954F
Citation: Dalton Trans., 2013,42, 14369-14373
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    Theoretical studies of iron(III)-catalyzed intramolecular C–H amination of azides

    J. Li, C. Wu, Q. Zhang and B. Yan, Dalton Trans., 2013, 42, 14369
    DOI: 10.1039/C3DT51954F

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