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The role of spin states in the catalytic mechanism of the intra- and extradiol cleavage of catechols by O2

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Abstract

Iron-dependent enzymes and biomimetic iron complexes can catalyze the ring cleavage of very inert, aromatic compounds. The mechanisms of these transformations and the factors that lead either to extradiol cleavage or intradiol cleavage have not been fully understood. By using density functional theory we have elucidated the mechanism of the catalytic cycle for two biomimetic complexes, and explained the difference in the experimentally obtained products.

Graphical abstract: The role of spin states in the catalytic mechanism of the intra- and extradiol cleavage of catechols by O2

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Publication details

The article was received on 22 Jul 2017, accepted on 29 Aug 2017 and first published on 29 Aug 2017


Article type: Paper
DOI: 10.1039/C7OB01814B
Citation: Org. Biomol. Chem., 2017, Advance Article
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    The role of spin states in the catalytic mechanism of the intra- and extradiol cleavage of catechols by O2

    S. Stepanović, D. Angelone, M. Gruden and M. Swart, Org. Biomol. Chem., 2017, Advance Article , DOI: 10.1039/C7OB01814B

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