Computational discovery of transition-metal complexes: from high-throughput screening to machine learning

A Nandy, C Duan, MG Taylor, F Liu, AH Steeves… - Chemical …, 2021 - ACS Publications
Transition-metal complexes are attractive targets for the design of catalysts and functional
materials. The behavior of the metal–organic bond, while very tunable for achieving target …

Oxygen activation and radical transformations in heme proteins and metalloporphyrins

X Huang, JT Groves - Chemical reviews, 2017 - ACS Publications
As a result of the adaptation of life to an aerobic environment, nature has evolved a panoply
of metalloproteins for oxidative metabolism and protection against reactive oxygen species …

Synthetic mononuclear nonheme iron–oxygen intermediates

W Nam - Accounts of chemical research, 2015 - ACS Publications
Conspectus Mononuclear nonheme iron–oxygen species, such as iron–superoxo,−
peroxo,− hydroperoxo, and− oxo, are key intermediates involved in dioxygen activation and …

Atom tunneling in chemistry

J Meisner, J Kästner - Angewandte Chemie International …, 2016 - Wiley Online Library
Quantum mechanical tunneling of atoms is increasingly found to play an important role in
many chemical transformations. Experimentally, atom tunneling can be indirectly detected …

Oxidation of alkane and alkene moieties with biologically inspired nonheme iron catalysts and hydrogen peroxide: from free radicals to stereoselective transformations

G Olivo, O Cussó, M Borrell, M Costas - JBIC Journal of Biological …, 2017 - Springer
The selective oxidation of hydrocarbons is a challenging reaction for synthetic chemists, but
common in nature. Iron oxygenases activate the O–O bond of dioxygen to perform oxidation …

Quantum mechanical tunneling is essential to understanding chemical reactivity

PR Schreiner - Trends in Chemistry, 2020 - cell.com
Quantum mechanical tunneling is a consequence of the wave nature of particles that implies
that a particle can penetrate a potential energy barrier even though there is insufficient …

Controlling radical-type single-electron elementary steps in catalysis with redox-active ligands and substrates

NP van Leest, FJ de Zwart, M Zhou, B de Bruin - JACS Au, 2021 - ACS Publications
Advances in (spectroscopic) characterization of the unusual electronic structures of open-
shell cobalt complexes bearing redox-active ligands, combined with detailed map** of …

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 …

Beyond the classical thermodynamic contributions to hydrogen atom abstraction reactivity

D Bím, M Maldonado-Domínguez, L Rulíšek… - Proceedings of the …, 2018 - pnas.org
Hydrogen atom abstraction (HAA) reactions are cornerstones of chemistry. Various (metallo)
enzymes performing the HAA catalysis evolved in nature and inspired the rational …

Nonclassical single-state reactivity of an oxo-iron (IV) complex confined to triplet pathways

C Kupper, B Mondal, J Serrano-Plana… - Journal of the …, 2017 - ACS Publications
C–H bond activation mediated by oxo-iron (IV) species represents the key step of many
heme and nonheme O2-activating enzymes. Of crucial interest is the effect of spin state of …