S. Stepanović, D. Angelone, M. Gruden and M. Swart
Org. Biomol. Chem., 2017,15, 7860-7868
DOI:
10.1039/C7OB01814B,
Paper
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.