Journal
ACS CATALYSIS
Volume 5, Issue 6, Pages 3287-3291Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acscatal.5b00475
Keywords
metal-organic framework; oxoiron(IV); QM/MM; C-H activation; PCET
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We performed ONIOM QM/MM calculations to understand how ethane is hydroxylated and ethanol is converted to acetaldehyde by an oxoiron(IV) species generated within an iron-containing metal organic framework called Fe-MOF-74. The calculations showed that the ethane hydroxylation proceeds via a high-spin rebound mechanism. The conversion of ethanol into acetaldehyde should occur more favorably via H-abstraction from the O-H bond than via C-H cleavage, although the O-H bond of ethanol is stronger than the C(1)-H bond. This trend can be rationalized by the effect of proton-coupled electron transfer, which stabilizes the transition state for O-H cleavage.
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