Mechanistic dichotomies in redox reactions of mononuclear metal–oxygen intermediates

S Fukuzumi, KB Cho, YM Lee, S Hong… - Chemical Society …, 2020 - pubs.rsc.org
There are mechanistic dichotomies with regard to the formation, electronic structures and
reaction mechanisms of metal–oxygen intermediates, since these metal–oxygen species …

Manganese–Oxygen intermediates in O–O bond activation and hydrogen-atom transfer reactions

DB Rice, AA Massie, TA Jackson - Accounts of Chemical …, 2017 - ACS Publications
Conspectus Biological systems capitalize on the redox versatility of manganese to perform
reactions involving dioxygen and its derivatives superoxide, hydrogen peroxide, and water …

New strategies for direct methane-to-methanol conversion from active learning exploration of 16 million catalysts

A Nandy, C Duan, C Goffinet, HJ Kulik - Jacs Au, 2022 - ACS Publications
Despite decades of effort, no earth-abundant homogeneous catalysts have been discovered
that can selectively oxidize methane to methanol. We exploit active learning to …

The spin-forbidden transition in iron (IV)-oxo catalysts relevant to two-state reactivity

DB Rice, D Wong, T Weyhermüller, F Neese… - Science …, 2024 - science.org
Quintet oxoiron (IV) intermediates are often invoked in nonheme iron enzymes capable of
performing selective oxidation, while most well-characterized synthetic model oxoiron (IV) …

Using computational chemistry to reveal nature's blueprints for single-site catalysis of C–H activation

A Nandy, H Adamji, DW Kastner, V Vennelakanti… - ACS …, 2022 - ACS Publications
The challenge of activating inert C–H bonds motivates a study of catalysts that draws from
what can be accomplished by natural enzymes and translates these advantageous features …

Selective C–H halogenation over hydroxylation by non-heme iron (IV)-oxo

S Rana, JP Biswas, A Sen, M Clémancey… - Chemical …, 2018 - pubs.rsc.org
Non-heme iron based halogenase enzymes promote selective halogenation of the sp3-C–H
bond through iron (IV)-oxo-halide active species. During halogenation, competitive …

Controlling Redox Potential of a Manganese (III)–Bis (hydroxo) Complex through Protonation and the Hydrogen-Atom Transfer Reactivity

Y Lee, D Moon, J Cho - Journal of the American Chemical Society, 2024 - ACS Publications
A series of mononuclear manganese (III)–hydroxo and− aqua complexes,[MnIII
(TBDAP)(OH) 2]+(1),[MnIII (TBDAP)(OH)(OH2)] 2+(2) and [MnIII (TBDAP)(OH2) 2] 3+(3) …

Mechanistic insights into the enantioselective epoxidation of olefins by bioinspired manganese complexes: role of carboxylic acid and nature of active oxidant

J Du, C Miao, C **a, YM Lee, W Nam, W Sun - ACS Catalysis, 2018 - ACS Publications
Bioinspired manganese and iron complexes bearing nonporphyrinic tetradentate N4 ligands
are highly efficient catalysts in asymmetric oxidation reactions by hydrogen peroxide …

Fe-catalyzed aziridination is governed by the electron affinity of the active imido-iron species

G Coin, R Patra, S Rana, JP Biswas… - ACS …, 2020 - ACS Publications
Aziridination has very recently been found to be catalyzed by heme and nonheme Fe
enzymes, opening the way to biotechnological developments. However, its mechanism is …

Crystallographic Evidence for a Sterically Induced Ferryl Tilt in a Non‐Heme Oxoiron (IV) Complex that Makes it a Better Oxidant

W Rasheed, A Draksharapu, S Banerjee… - Angewandte …, 2018 - Wiley Online Library
Oxoiron (IV) units are often implicated as intermediates in the catalytic cycles of non‐heme
iron oxygenases and oxidases. The most reactive synthetic analogues of these …