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Updated: Jun 30, 2026

Preparation of 6-aminocyclohepta-2,4-dien-1-one Derivatives via Tricarbonyl(tropone)iron
Published on: August 12, 2019
Oxidation of cyclohexane by a high-valent iron bispidine complex: a combined experimental and computational
Peter Comba1, Martin Maurer, Prabha Vadivelu
1Universität Heidelberg, Anorganisch-Chemisches Institut, INF 270, D-69120 Heidelberg, Germany. peter.comba@aci.uni-heidelberg.de
Abstract:
Experimental data suggest that there are various competing pathways for the catalytic and stoichiometric oxygenation of cyclohexane, assisted by iron-bispidine complexes and using various oxidants (H(2)O(2), O(2), PhIO). Density functional theory calculations indicate that both Fe(IV)=O and Fe(V)=O species are accessible and efficiently transfer their oxygen atoms to cyclohexane. The reactivities of the two isomers each and the two possible spin states for the Fe(IV)=O and Fe(V)=O species are sufficiently different to allow an interpretation of the experimental data.
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