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• W2023986237 startingPage "3628" @default.
• W2023986237 abstract "Metaloxo species are often postulated as key active species in oxidative catalysis. Among all, the quintet FeO2+ moiety is particularly widespread and active: aliphatic C−H bonds undergo hydroxylation easily through a H-abstraction/O-rebound mechanism. The high electrophilicity of quintet FeO2+ originates from its electronic structure: a low lying vacant σ* can accept electronic density from the aliphatic C−H bond. What singles out this quintet FeO2+? Its lowest vacant acceptor orbital energy? its shape (σ* vs π*)? or has its biological importance more simply arisen from the high iron abundance? To answer those questions, we have performed density-functional theory calculations to study systematically the methane-to-methanol reaction catalyzed by MO(H2O)p2+ complexes (M = V, Cr, Mn, Fe, Co, p = 5 and M = Ni, Cu, p = 4) in gas phase. We show here that the lower the MO2+ acceptor orbital lies in energy, the lower the H-abstraction barrier is in general. However, a σ* acceptor orbital is much more efficient than a π* acceptor orbital for a given energy. Finally, we found that indeed, the FeO2+ moiety is particularly efficient but also CoO2+ and MnO2+ could be good candidates to perform C−H hydroxylation." @default.
• W2023986237 created "2016-06-24" @default.
• W2023986237 creator A5029676676 @default.
• W2023986237 creator A5084953588 @default.
• W2023986237 date "2009-03-20" @default.
• W2023986237 modified "2023-09-23" @default.
• W2023986237 title "What Singles out the FeO²⁺ Moiety? A Density-Functional Theory Study of the Methane-to-Methanol Reaction Catalyzed by the First Row Transition-Metal Oxide Dications MO(H₂O)_<i>p</i>²⁺, M = V−Cu" @default.
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• W2023986237 doi "https://doi.org/10.1021/ic802095m" @default.
• W2023986237 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/19301854" @default.
• W2023986237 hasPublicationYear "2009" @default.
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