ArticleAngewandte Chemie (International ed. in English)2018
cPCET versus HAT: A Direct Theoretical Method for Distinguishing X-H Bond-Activation Mechanisms.
Article in Angewandte Chemie (International ed. in English), 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 35 papers.
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Who cites it
35 citing papers in PubMed.
- Proton-Coupled Electron Transfer in Reaction of Catecholamines: Experimental and Computational Approach.Chemphyschem : a European journal of chemical physics and physical chemistry · 2026Article
- Acetylene Semi-Hydrogenation by Photocatalysis.Angewandte Chemie (International ed. in English) · 2026Review
- Net fluorine atom transfer from the perspective of a PCET chemist.Chemical communications (Cambridge, England) · 2026Review
- Localized intrinsic bond orbitals decode correlated charge migration dynamics.Chemical science · 2026Article
- A Systematic Topological Picture of ROS Scavenging Activity via Formal Hydrogen Atom Transfer in Phenols and Polyphenols.The Journal of organic chemistry · 2026Article
- The Reactivity of Bispidine Ligand Based Iron(IV) and Iron(V) Oxido Species for the Demethylation of Acetic Acid.Journal of computational chemistry · 2026Article
- Driving Forces and Spin-Gated Reactivity of N5-Hydropyrimidopteridinetetraone Radicals in Photocatalysis.The Journal of organic chemistry · 2026Article
- Ensemble Effects on Hydroxide Bond Dissociation Free Energies in Polyoxovanadate Clusters.The journal of physical chemistry. A · 2026Article
- Hydrogen Atom Abstraction via Hydride-Coupled Electron Transfer and Its Origin.Inorganic chemistry · 2025Article
- A base-stabilized germavinylidene.Nature communications · 2025Article
- Substrate Epoxidation Catalyzed by the Nonheme Iron Dioxygenase Dapdiamide Biosynthesis Enzyme C. Why Is the Substrate Tethered?Chemistry (Weinheim an der Bergstrasse, Germany) · 2025Article
- The Role of Chalcogen in the ROS Scavenging Mechanism of Model Phenyl Compounds.Molecules (Basel, Switzerland) · 2025Article
- Proton Tunneling Allows a Proton-Coupled Electron Transfer Process in the Cancer Cell.JACS Au · 2024Article
- Revealing the nature of covalently tethered distonic radical anions in the generation of heteroatom-centered radicals: evidence for the polarity-matching PCET pathway.Chemical science · 2024Article
- Electron Dynamics in Alkane C-H Activation Mediated by Transition Metal Complexes.The journal of physical chemistry. A · 2024Article
- Proton-Coupled Electron Transfer and Hydrogen Tunneling in Olive Oil Phenol Reactions.International journal of molecular sciences · 2024Article
- An Active Site Tyr Residue Guides the Regioselectivity of Lysine Hydroxylation by Nonheme Iron Lysine-4-hydroxylase Enzymes through Proton-Coupled Electron Transfer.Journal of the American Chemical Society · 2024Article
- A tale of two topological isomers: Uptuning [FeProceedings of the National Academy of Sciences of the United States of America · 2024Article
- Mechanistic insights into radical formation and functionalization in copper/Chemical science · 2024Article
- Exploring Proton-Coupled Electron Transfer at Multiple Scales.Nature computational science · 2023Article
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Abstract
Proton-coupled electron transfer (PCET) events play a key role in countless chemical transformations, but they come in many physical variants which are hard to distinguish experimentally. While present theoretical approaches to treat these events are mostly based on physical rate coefficient models of various complexity, it is now argued that it is both feasible and fruitful to directly analyze the electronic N-electron wavefunctions of these processes along their intrinsic reaction coordinate (IRC). In particular, for model systems of lipoxygenase and the high-valent oxoiron(IV) intermediate TauD-J it is shown that by invoking the intrinsic bond orbital (IBO) representation of the wavefunction, the common boundary cases of hydrogen atom transfer (HAT) and concerted PCET (cPCET) can be directly and unambiguously distinguished in a straightforward manner.
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