Since our initial report in 1976, the oxygen rebound mechanism has become the consensus
mechanistic feature for an expanding variety of enzymatic C–H functionalization reactions …

Two are better than one: Quantum mechanics/molecular mechanics (QM/MM) methods are
the state‐of‐the‐art computational technique for treating reactive and other “electronic” …

In nature, nonheme iron enzymes use dioxygen to generate high-spin iron (IV)= O species
for a variety of oxygenation reactions. Although synthetic chemists have long sought to …

The naphthyridinomycin biosynthesis enzyme NapI selectively performs the desaturation of
a free l-arginine amino acid at the C4–C5 bond as part of its antibiotic biosynthesis reaction …

In this paper, the possibility is explored to speed up Hartree–Fock and hybrid density
functional calculations by forming the Coulomb and exchange parts of the Fock matrix by …

High-valent iron-oxo intermediates have often been implicated, and in some cases
identified, as the active oxidant in oxygen activating nonheme iron enzymes. Recent …

High-valent non-heme iron–oxo intermediates have been proposed for decades as the key
intermediates in numerous biological oxidation reactions. In the past three years, the first …

Abstract The 2-His-1-carboxylate facial triad is a widely used scaffold to bind the iron center
in mononuclear nonheme iron enzymes for activating dioxygen in a variety of oxidative …

Quintet oxoiron (IV) intermediates are often invoked in nonheme iron enzymes capable of
performing selective oxidation, while most well-characterized synthetic model oxoiron (IV) …

Selective functionalization of unactivated C–H bonds and ammonia production are
extremely important industrial processes. A range of metalloenyzmes achieve these …