ArticleJournal of the American Chemical Society2019
Mechanistically Guided Predictive Models for Ligand and Initiator Effects in Copper-Catalyzed Atom Transfer Radical Polymerization (Cu-ATRP).
Article in Journal of the American Chemical Society, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 25 papers.
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Who cites it
25 citing papers in PubMed.
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- Influence of Primary Coordination Sphere on Anion Rebound Selectivity in Nonheme Fe Enzyme-Catalyzed C(spbioRxiv : the preprint server for biology · 2026Article
- Ligand-controlled regiodivergent and enantioselective C-H cyanation of secondary amines.Nature communications · 2026Article
- Ni-catalyzed enantioselective synthesis of β-aminoboronates via spin-center shift and proton transfer.Science advances · 2025Article
- Development of a Ligand for Cu-Catalyzed Amination of Base-Sensitive (Hetero)aryl Chlorides.Journal of the American Chemical Society · 2025Article
- Directed Halogen Atom Transfer (DIXAT): A Powerful Tool for Chemoselective Generation of Aryl Radicals Toward Remote C(spJournal of the American Chemical Society · 2025Article
- Machine-Learning-Based Design of Metallocene Catalysts for Controlled Olefin Copolymerization.Chemistry (Weinheim an der Bergstrasse, Germany) · 2025Article
- Machine learning workflows beyond linear models in low-data regimes.Chemical science · 2025Article
- Unraveling the Roles of Amines in Atom Transfer Radical Polymerization in the Dark.Journal of the American Chemical Society · 2025Article
- Article
- Cu-Catalyzed Three-Component Alkene Carboamination: Mechanistic Insights and Rational Design to Overcome Limitations.Journal of the American Chemical Society · 2024Article
- In situ copper photocatalysts triggering halide atom transfer of unactivated alkyl halides for general C(sp3)-N couplings.Nature communications · 2024Article
- Oxidative addition of an alkyl halide to form a stable Cu(III) product.Science (New York, N.Y.) · 2023Article
- Stereoselective Synthesis of Trisubstituted Alkenes via Copper Hydride-Catalyzed Alkyne Hydroalkylation.Journal of the American Chemical Society · 2023Article
- Fully Oxygen-Tolerant Visible-Light-Induced ATRP of Acrylates in Water: Toward Synthesis of Protein-Polymer Hybrids.Macromolecules · 2023Article
- Cu-catalysed enantioselective radical heteroatomic S-O cross-coupling.Nature chemistry · 2023Article
- Copper Hydride-Catalyzed Enantioselective Olefin Hydromethylation.Journal of the American Chemical Society · 2022Article
- Engineered P450 Atom-Transfer Radical Cyclases are Bifunctional Biocatalysts: Reaction Mechanism and Origin of Enantioselectivity.Journal of the American Chemical Society · 2022Article
- Toward Green Atom Transfer Radical Polymerization: Current Status and Future Challenges.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2022Review
- A comparison of RAFT and ATRP methods for controlled radical polymerization.Nature reviews. Chemistry · 2021Review
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Authors and funding
7 authors.
Funding
Abstract
Copper-catalyzed atom transfer radical polymerization (Cu-ATRP) is one of the most widely used controlled radical polymerization techniques. Notwithstanding the extensive mechanistic studies in the literature, the transition states of the activation/deactivation of the growing polymer chain, a key equilibrium in Cu-ATRP, have not been investigated computationally. Therefore, the understanding of the origin of ligand and initiator effects on the rates of activation/deactivation is still limited. Here, we present the first computational analysis of Cu-ATRP activation transition states to reveal factors that affect the rates of activation and deactivation. The Br atom transfer between the polymer chain and the Cu catalyst occurs through an unusual bent geometry that involves pronounced interactions between the polymer chain end and the ancillary ligand on the Cu catalyst. Therefore, the rates of activation/deactivation are determined by both the electronic properties of the Cu catalyst and the ligand-initiator steric repulsions. In addition, our calculations revealed the important role of ligand backbone flexibility on the activation. These theoretical analyses led to the identification of three chemically meaningful descriptors, namely HOMO energy of the catalyst ( E
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