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Differences and similarities between mono-, bi- or tetrafunctional initiated cationic ring-opening polymerization of 2-oxazolines

Francisco Jose Arraez Hernandez, Xiaowen Xu, Mariya Edeleva (UGent) , Paul Van Steenberge (UGent) , Yoshi Marien (UGent) , Valentin-Victor Jerca, Richard Hoogenboom (UGent) and Dagmar D'hooge (UGent)
(2022) POLYMER CHEMISTRY. 13(7). p.861-876
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Abstract
Cationic ring-opening polymerization (CROP) is an interesting synthesis technique to obtain well-defined polymers with narrow molar mass distribution (MMD). Upon using a multifunctional initiator, well-defined multi-arm or star polymers can be obtained, provided that the chain initiation is controlled and star coupling is minimized or even avoided. In the present work, experimental data recording and kinetic Monte Carlo modeling are combined to identify differences and similarities upon increasing the functionality degree of tosylate- and nosylate-based initiators for the CROP of several 2-oxazoline monomers (2-ethyl-2-oxazoline (EtOx), 2-n-propyl-2-oxazoline (nPropOx), and 2-isopropyl-2-oxazoline (iPropOx)), while allowing for a variation of the solvent: acetonitrile and chlorobenzene. The synergistic approach taken between experiments and modeling offers a more detailed understanding of the relationship between reaction conditions and molecular properties of poly(2-oxazoline)s (PAOx). This enables the optimization of the reaction conditions and control strategies for the synthesis of well-defined PAOx building blocks. It is further showcased that the simulated log-MMD contains dedicated information on the type of macrospecies present, specifically those related to coupling reactions. The validated model can for instance highlight if linear species have coupled once or more and allows the differentiation between SEC shoulders/peaks that originate from star coupling or just star-to-star compositional deviations.
Keywords
Organic Chemistry, Polymers and Plastics, Biochemistry, Bioengineering, CYCLIC IMINO ETHERS, TEMPERATURE POLYMERIZATION, CARLO-SIMULATION, STAR POLYMERS, 2-ETHYL-2-OXAZOLINE, POLY(2-OXAZOLINE)S, COPOLYMERIZATION, CHEMISTRY, KINETICS, ACRYLATE

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Citation

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MLA
Arraez Hernandez, Francisco Jose, et al. “Differences and Similarities between Mono-, Bi- or Tetrafunctional Initiated Cationic Ring-Opening Polymerization of 2-Oxazolines.” POLYMER CHEMISTRY, vol. 13, no. 7, 2022, pp. 861–76, doi:10.1039/d1py01471d.
APA
Arraez Hernandez, F. J., Xu, X., Edeleva, M., Van Steenberge, P., Marien, Y., Jerca, V.-V., … D’hooge, D. (2022). Differences and similarities between mono-, bi- or tetrafunctional initiated cationic ring-opening polymerization of 2-oxazolines. POLYMER CHEMISTRY, 13(7), 861–876. https://doi.org/10.1039/d1py01471d
Chicago author-date
Arraez Hernandez, Francisco Jose, Xiaowen Xu, Mariya Edeleva, Paul Van Steenberge, Yoshi Marien, Valentin-Victor Jerca, Richard Hoogenboom, and Dagmar D’hooge. 2022. “Differences and Similarities between Mono-, Bi- or Tetrafunctional Initiated Cationic Ring-Opening Polymerization of 2-Oxazolines.” POLYMER CHEMISTRY 13 (7): 861–76. https://doi.org/10.1039/d1py01471d.
Chicago author-date (all authors)
Arraez Hernandez, Francisco Jose, Xiaowen Xu, Mariya Edeleva, Paul Van Steenberge, Yoshi Marien, Valentin-Victor Jerca, Richard Hoogenboom, and Dagmar D’hooge. 2022. “Differences and Similarities between Mono-, Bi- or Tetrafunctional Initiated Cationic Ring-Opening Polymerization of 2-Oxazolines.” POLYMER CHEMISTRY 13 (7): 861–876. doi:10.1039/d1py01471d.
Vancouver
1.
Arraez Hernandez FJ, Xu X, Edeleva M, Van Steenberge P, Marien Y, Jerca V-V, et al. Differences and similarities between mono-, bi- or tetrafunctional initiated cationic ring-opening polymerization of 2-oxazolines. POLYMER CHEMISTRY. 2022;13(7):861–76.
IEEE
[1]
F. J. Arraez Hernandez et al., “Differences and similarities between mono-, bi- or tetrafunctional initiated cationic ring-opening polymerization of 2-oxazolines,” POLYMER CHEMISTRY, vol. 13, no. 7, pp. 861–876, 2022.
@article{8741594,
  abstract     = {{Cationic ring-opening polymerization (CROP) is an interesting synthesis technique to obtain well-defined polymers with narrow molar mass distribution (MMD). Upon using a multifunctional initiator, well-defined multi-arm or star polymers can be obtained, provided that the chain initiation is controlled and star coupling is minimized or even avoided. In the present work, experimental data recording and kinetic Monte Carlo modeling are combined to identify differences and similarities upon increasing the functionality degree of tosylate- and nosylate-based initiators for the CROP of several 2-oxazoline monomers (2-ethyl-2-oxazoline (EtOx), 2-n-propyl-2-oxazoline (nPropOx), and 2-isopropyl-2-oxazoline (iPropOx)), while allowing for a variation of the solvent: acetonitrile and chlorobenzene. The synergistic approach taken between experiments and modeling offers a more detailed understanding of the relationship between reaction conditions and molecular properties of poly(2-oxazoline)s (PAOx). This enables the optimization of the reaction conditions and control strategies for the synthesis of well-defined PAOx building blocks. It is further showcased that the simulated log-MMD contains dedicated information on the type of macrospecies present, specifically those related to coupling reactions. The validated model can for instance highlight if linear species have coupled once or more and allows the differentiation between SEC shoulders/peaks that originate from star coupling or just star-to-star compositional deviations.}},
  author       = {{Arraez Hernandez, Francisco Jose and Xu, Xiaowen and Edeleva, Mariya and Van Steenberge, Paul and Marien, Yoshi and Jerca, Valentin-Victor and Hoogenboom, Richard and D'hooge, Dagmar}},
  issn         = {{1759-9954}},
  journal      = {{POLYMER CHEMISTRY}},
  keywords     = {{Organic Chemistry,Polymers and Plastics,Biochemistry,Bioengineering,CYCLIC IMINO ETHERS,TEMPERATURE POLYMERIZATION,CARLO-SIMULATION,STAR POLYMERS,2-ETHYL-2-OXAZOLINE,POLY(2-OXAZOLINE)S,COPOLYMERIZATION,CHEMISTRY,KINETICS,ACRYLATE}},
  language     = {{eng}},
  number       = {{7}},
  pages        = {{861--876}},
  title        = {{Differences and similarities between mono-, bi- or tetrafunctional initiated cationic ring-opening polymerization of 2-oxazolines}},
  url          = {{http://doi.org/10.1039/d1py01471d}},
  volume       = {{13}},
  year         = {{2022}},
}
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