Selective functionalization of unactivated C–H bonds, water oxidation, and dioxygen
reduction are extremely important reactions in the context of finding energy carriers and …

Computational high-throughput screening is an essential tool for catalyst design, limited
primarily by the efficiency with which accurate predictions can be made. In bulk …

Conspectus Metalloenzymes, which are proteins containing earth-abundant transition-metal
ions as cofactors in the active site, generate various metal–oxygen intermediates via …

A key step in cytochrome P450 catalysis includes the spin‐state crossing from low spin to
high spin upon substrate binding and subsequent reduction of the heme. Clearly, a weak …

The characterization of high-valent iron centers in enzymes has been aided by synthetic
model systems that mimic their reactivity or structural and spectral features. For example, the …

We disclose a 1, 4, 7-triazacyclononane (TACN) ligand featuring an appended boron Lewis
acid. Metalation with Cu (I) affords a series of tetrahedral complexes including a boron …

Triflic acid (HOTf)-bound nonheme Mn (IV)-oxo complexes,[(L) MnIV (O)] 2+–(HOTf) 2 (L=
N4Py and Bn-TPEN; N4Py= N, N-bis (2-pyridylmethyl)-N-bis (2-pyridyl) methylamine and Bn …

In the aqueous environment, FeII ions enhance the oxidative potential of ozone and
hydrogen peroxide by generating the reactive oxoiron species (ferryl ion, FeIVO2+) and …

Abstract 6, 6′′‐Bis (2, 4, 6‐trimethylanilido) terpyridine (H2TpyNMes) was prepared as a
rigid, tridentate pincer ligand containing pendent anilines as hydrogen bond donor groups in …

Cysteine dioxygenase is a key enzyme in the breakdown of cysteine, but its mechanism
remains controversial. A combination of spectroscopic and computational studies provides …