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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 of a...
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Olefin Metathesis Polymerization: Acyclic Diene Metathesis (ADMET)00:53

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

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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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Ziegler–Natta Chain-Growth Polymerization: Overview01:17

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Ziegler–Natta polymerization is another form of addition or chain‐growth polymerization used for synthesizing linear polymers over branched polymers. The catalyst used for polymerization is the Ziegler–Natta catalyst, named after Karl Ziegler and Giulio Natta, who developed it in 1953. This catalyst is an organometallic complex of titanium tetrachloride and triethyl aluminum, with the active form of the catalyst being an alkyl titanium compound. Using the Ziegler–Natta...
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[4+2] Cycloaddition of Conjugated Dienes: Diels–Alder Reaction01:16

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The Diels–Alder reaction is an example of a thermal pericyclic reaction between a conjugated diene and an alkene or alkyne, commonly referred to as a dienophile. The reaction involves a concerted movement of six π electrons, four from the diene and two from the dienophile, forming an unsaturated six-membered ring. As a result, these reactions are classified as [4+2] cycloadditions.
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Free-Radical Chain Reaction and Polymerization of Alkenes02:35

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The conversion of alkenes to macromolecules called polymers is a reaction of high commercial importance. The structure of the polymer is defined by a repeating unit, while the terminal groups are considered insignificant. The average degree of polymerization represents the number of repeating units in the polymer molecule and is denoted by the subscript n.
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Ethylene Polymerizations Using Parallel Pressure Reactors and a Kinetic Analysis of Chain Transfer Polymerization
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Insight into Group 4 Metallocenium-Mediated Olefin Polymerization Reaction Coordinates Using a Metadynamics Approach.

Alessandro Motta1, Ignazio L Fragalà1, Tobin J Marks2

  • 1Dipartimento di Scienze Chimiche, Università di Catania , and INSTM, UdR Catania, Viale A. Doria 6, 95125 Catania, Italy.

Journal of Chemical Theory and Computation
|November 20, 2015
PubMed
Summary

Metadynamics, a computational method, was used to study ethylene polymerization by group 4 metallocenium catalysts. This approach provides a detailed view of the reaction mechanism, revealing key aspects of olefin insertion and catalyst behavior.

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Area of Science:

  • Organometallic Chemistry
  • Catalysis
  • Computational Chemistry

Background:

  • Single-site olefin polymerization is crucial for polymer properties.
  • Understanding reaction mechanisms aids catalyst design.
  • Metallocenium catalysts are widely used in olefin polymerization.

Purpose of the Study:

  • To apply the metadynamics method for analyzing single-site olefin polymerization mechanisms.
  • To investigate the ethylene insertion step in group 4 metallocenium catalysis.
  • To theoretically characterize bond formation/breaking in catalytic processes.

Main Methods:

  • Utilized molecular dynamics simulations within the Density Functional Theory (DFT) framework.
  • Employed the metadynamics formalism for ab initio analysis.
  • Modeled the ethylene insertion step at a cationic (η(5)-C5H5)Zr(CH3)2(+) center.

Main Results:

  • The ethylene insertion process was found to be slightly exoergic (-3.2 kcal/mol) with a barrier of 8.6 kcal/mol.
  • Identified a preferred parallel alignment of the olefin with the Zr-CH3 vector during insertion.
  • Observed a slightly bent conformation of the n-propyl chain to minimize steric repulsion.

Conclusions:

  • Metadynamics provides a detailed mechanistic picture by encompassing all energetically possible reaction coordinates.
  • The unsaturated/electrophilic CpZr(CH3)2(+) center is key in driving the ethylene insertion step.
  • Demonstrated the potential of metadynamics for analyzing transition metal-catalyzed homogeneous processes.