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 …

Copper–oxygen complexes revisited: structures, spectroscopy, and reactivity

CE Elwell, NL Gagnon, BD Neisen, D Dhar… - Chemical …, 2017 - ACS Publications
A longstanding research goal has been to understand the nature and role of copper–oxygen
intermediates within copper-containing enzymes and abiological catalysts. Synthetic …

P450 Enzymes: Their Structure, Reactivity, and Selectivity Modeled by QM/MM Calculations

S Shaik, S Cohen, Y Wang, H Chen, D Kumar… - Chemical …, 2010 - ACS Publications
The introduction of oxygen into biochemical processes has brought about an evolutionary
leap in the history of life, whereby many organisms have evolved to use oxygen as part of …

Chemistry with methane: concepts rather than recipes

H Schwarz - Angewandte Chemie International Edition, 2011 - Wiley Online Library
Four seemingly simple transformations related to the chemistry of methane will be
addressed from mechanistic and conceptual points of view: 1) metal‐mediated …

Two-State Reactivity as a New Concept in Organometallic Chemistry§

D Schröder, S Shaik, H Schwarz - Accounts of Chemical Research, 2000 - ACS Publications
It is proposed that spin-crossing effects can dramatically affect reaction mechanisms, rate
constants, branching ratios, and temperature behaviors of organometallic transformations …

The singlet and triplet states of phenyl cation. A hybrid approach for locating minimum energy crossing points between non-interacting potential energy surfaces

JN Harvey, M Aschi, H Schwarz, W Koch - Theoretical Chemistry Accounts, 1998 - Springer
The phenyl cation is known to have two low-energy minima, corresponding to 1 A 1 and 3 B
1 states, the first of which is more stable by ca. 25 kcal/mol. The minimum energy crossing …

Gas‐phase catalysis by atomic and cluster metal ions: the ultimate single‐site catalysts

DK Böhme, H Schwarz - Angewandte Chemie International …, 2005 - Wiley Online Library
Gas‐phase experiments with state‐of‐the‐art techniques of mass spectrometry provide
detailed insights into numerous elementary processes. The focus of this Review is on …

Thermal hydrogen‐atom transfer from methane: the role of radicals and spin states in oxo‐cluster chemistry

N Dietl, M Schlangen, H Schwarz - … Chemie International Edition, 2012 - Wiley Online Library
Abstract Hydrogen‐atom transfer (HAT), as one of the fundamental reactions in chemistry, is
investigated with state‐of‐the‐art gas‐phase experiments in conjunction with computational …

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) …

High-Oxidation-State 3d Metal (Ti–Cu) Complexes with N-Heterocyclic Carbene Ligation

J Cheng, L Wang, P Wang, L Deng - Chemical Reviews, 2018 - ACS Publications
High-oxidation-state 3d metal species have found a wide range of applications in modern
synthetic chemistry and materials science. They are also implicated as key reactive species …