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Related Concept Videos

Olefin Metathesis Polymerization: Ring-Opening Metathesis Polymerization (ROMP)01:16

Olefin Metathesis Polymerization: Ring-Opening Metathesis Polymerization (ROMP)

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Ring-opening metathesis polymerization or ROMP involves strained cycloalkenes as starting materials. The mechanism of ROMP proceeds by reacting cycloalkene with Grubbs catalyst to give metallacyclobutane intermediate which undergoes a ring-opening reaction to form new carbene. The new carbene reacts with another molecule of cycloalkene. Repetition of these steps leads to the formation of an unsaturated open-chain polymer product. All these steps are reversible, however, relieving the ring...
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Olefin Metathesis Polymerization: Overview01:13

Olefin Metathesis Polymerization: Overview

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Recently, the development of olefin metathesis polymerization advanced the field of polymer synthesis. Simply put, the reorganization of substituents on their double bonds between two olefins in the presence of a catalyst is known as the olefin metathesis reaction. The use of metathesis reaction for polymer synthesis is called olefin metathesis polymerization.
Ruthenium-based Grubbs catalyst is the most commonly used catalyst for olefin metathesis polymerization. Grubbs catalyst consists...
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Radical Chain-Growth Polymerization: Mechanism01:09

Radical Chain-Growth Polymerization: Mechanism

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The radical chain-growth polymerization mechanism consists of three steps: initiation, propagation, and termination of polymerization. The polymerization initiates when a free radical generated from the radical initiator adds to the unsaturated bond in the monomer. The unpaired electron of the free radical and one π electron in the unsaturated bond creates a σ bond between the free radical and the monomer. As a result, the other π electron in the unsaturated bond converts this...
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Olefin Metathesis Polymerization: Acyclic Diene Metathesis (ADMET)00:53

Olefin Metathesis Polymerization: Acyclic Diene Metathesis (ADMET)

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Acyclic diene metathesis polymerization or ADMET polymerization involves cross-metathesis of terminal dienes, such as 1,8-nonadiene, to give linear unsaturated polymer and ethylene. As ADMET is a reversible process, the formed ethylene gas must be removed from the reaction mixture to complete the polymerization process.
Similar to cross-metathesis, ADMET also involves the formation of metallacyclobutane intermediate by [2+2] cycloaddition of one of the double bonds of a terminal diene with...
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Cationic Chain-Growth Polymerization: Mechanism00:57

Cationic Chain-Growth Polymerization: Mechanism

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The cationic polymerization mechanism consists of three steps: initiation, propagation, and termination. In the initiation step of the polymerization process, the π bond of a monomer gets protonated by the Lewis acid catalyst, which is formed from boron trifluoride and water. The protonation of the π bond generates a carbocation stabilized by the electron‐donating group. In the propagation step, the π bond of the second monomer acts as a nucleophile and attacks the...
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Acid-Catalyzed Ring-Opening of Epoxides02:24

Acid-Catalyzed Ring-Opening of Epoxides

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Epoxides that are three-membered ring systems are more reactive than other cyclic and acyclic ethers. The high reactivity of epoxides originates from the strain present in the ring. This ring strain acts as a driving force for epoxides to undergo ring-opening reactions either with halogen acids or weak nucleophiles in the presence of mild acid. The acid catalyst converts the epoxide oxygen, a poor leaving group, into an oxonium ion, a better leaving group, making the reaction feasible. The...
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Related Experiment Video

Updated: May 20, 2025

Controlled Photoredox Ring-Opening Polymerization of O-Carboxyanhydrides Mediated by Ni/Zn Complexes
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Revealing Transition State Stabilization in Organocatalytic Ring-Opening Polymerization Using Data Science.

Miaomiao Zhang1, Yuming Su2, Tianyi Du1

  • 1Beijing National Laboratory for Molecular Sciences, Center for Soft Matter Science and Engineering, Key Laboratory of Polymer Chemistry and Physics of Ministry of Education, and College of Chemistry and Molecular Engineering, Peking University, Beijing, 100871, China.

Angewandte Chemie (International Ed. in English)
|March 27, 2025
PubMed
Summary

Data science tools reveal key catalyst features for thiourea-catalyzed polymerization. Machine learning models identify structural elements governing reactivity and regioselectivity in 1,2-dithiolane ring-opening polymerization.

Keywords:
CatalystData sciencePoly(disulfide)sRing‐opening polymerizationThiourea

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Photogeneration of N-Heterocyclic Carbenes: Application in Photoinduced Ring-Opening Metathesis Polymerization
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Area of Science:

  • Catalysis
  • Polymer Chemistry
  • Computational Chemistry

Background:

  • Enzymes utilize amino acid residues for catalytic activity.
  • Host-guest assemblies mimic enzymatic microenvironments via noncovalent interactions.
  • Thiourea organocatalysts are successful but their transition state (TS) features are challenging to evaluate.

Purpose of the Study:

  • To model reactivity and regioselectivity in thiourea-catalyzed ring-opening polymerization of 1,2-dithiolanes.
  • To identify key catalyst structural features influencing the transition state.
  • To elucidate the structural basis for reactivity-regioselectivity trade-offs.

Main Methods:

  • Application of data science tools, including a decision-tree-based machine-learning algorithm.
  • Utilizing Shapley additive explanations (SHAP) analysis for feature importance.
  • Systematic variation of aryl substituent position and electronic characteristics in thiourea catalysts.

Main Results:

  • Key catalyst features involved in the transition state were identified.
  • The optimal performance of (pseudo)halogen-substituted catalysts was explained by feature importance analysis.
  • The structural basis for the observed reactivity-regioselectivity trade-off was established.

Conclusions:

  • Data science approaches effectively model complex catalytic processes.
  • Understanding TS features provides insights into catalyst design for improved selectivity and reactivity.
  • This study establishes a framework for analyzing structure-performance relationships in organocatalysis.