In Silico Screening of Iron-Oxo Catalysts for CH Bond Cleavage - Archive ouverte HAL
Article Dans Une Revue ACS Catalysis Année : 2015

In Silico Screening of Iron-Oxo Catalysts for CH Bond Cleavage

Résumé

Inspired by oxidation enzymes such as P450 and TauD, several groups have based their research on the iron−oxo moiety in the field of alkanes partial oxidation. Still, the controlled cleavage and oxidation of the aliphatic C−H bond remains a prized goal in chemistry. We present here a computational methodology to predict the comparative reactivity of iron−oxo complexes for this process from linear relations based on the sole electronic structure of the reactant state. The efficient correlation of the C−H activation barrier to a simple but intuitive molecular orbital descriptor enables the design of ligands that permit low barrier C−H abstraction steps and the fast screening of novel potential complexes. The activation of the catalyst by a multidentate effect is also evidenced. We anticipate this study to improve the rational design of hydrocarbon oxidation catalysts.
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Dates et versions

hal-01230738 , version 1 (18-11-2015)

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Citer

Prokopis C. Andrikopoulos, Carine Michel, Sandra Chouzier, Philippe Sautet. In Silico Screening of Iron-Oxo Catalysts for CH Bond Cleavage. ACS Catalysis, 2015, 5 (4), pp.2490-2499. ⟨10.1021/cs500996k⟩. ⟨hal-01230738⟩
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