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Model-based visualization and understanding of monomer sequence formation in the synthesis of gradient copoly(2-oxazoline)s on the basis of 2-methyl-2-oxazoline and 2-phenyl-2-oxazoline

(2015) MACROMOLECULES. 48(21). p.7765-7773
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Organization
Abstract
For the first time, the formation of monomer sequences of individual macromolecules during cationic ring-opening copolymerization (CROcoP) of 2-methyl-2-oxazoline (MeOx) and 2-phenyl-2-oxazoline (PhOx) in acetonitrile (3 mol L-1; 100-140 degrees C; target degree of polymerization (DP): 50-400) is visualized via kinetic Monte Carlo simulations with model parameters optimized based on experimental data. It is shown that chain transfer via beta-elimination and branching reactions are required to describe the experimental data. At complete monomer conversion for target DPs below 200, at most 5% of the chains are macromonomers and the average number of branches per chain remains below 15%. A higher amount of chains with a defined, steeper MeOx to PhOx gradient is obtained by lowering the polymerization temperature albeit at the expense of polymerization time. The simulations results highlight the great potential of CROcoP of 2-oxazolines for the direct synthesis of well-defined steep gradient copolymers.
Keywords
CYCLIC IMINO ETHERS, ISOMERIZATION POLYMERIZATION, MICROWAVE-ASSISTED SYNTHESIS, DIBLOCK COPOLY(2-OXAZOLINE)S, BIOMEDICAL APPLICATIONS, DRUG-DELIVERY, POLY(2-OXAZOLINE)S, CHAIN TRANSFER, BLOCK-COPOLYMERS, RING-OPENING POLYMERIZATION

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MLA
Van Steenberge, Paul et al. “Model-based Visualization and Understanding of Monomer Sequence Formation in the Synthesis of Gradient Copoly(2-oxazoline)s on the Basis of 2-methyl-2-oxazoline and 2-phenyl-2-oxazoline.” MACROMOLECULES 48.21 (2015): 7765–7773. Print.
APA
Van Steenberge, P., Verbraeken, B., Reyniers, M.-F., Hoogenboom, R., & D’hooge, D. (2015). Model-based visualization and understanding of monomer sequence formation in the synthesis of gradient copoly(2-oxazoline)s on the basis of 2-methyl-2-oxazoline and 2-phenyl-2-oxazoline. MACROMOLECULES, 48(21), 7765–7773.
Chicago author-date
Van Steenberge, Paul, Bart Verbraeken, Marie-Françoise Reyniers, Richard Hoogenboom, and Dagmar D’hooge. 2015. “Model-based Visualization and Understanding of Monomer Sequence Formation in the Synthesis of Gradient Copoly(2-oxazoline)s on the Basis of 2-methyl-2-oxazoline and 2-phenyl-2-oxazoline.” Macromolecules 48 (21): 7765–7773.
Chicago author-date (all authors)
Van Steenberge, Paul, Bart Verbraeken, Marie-Françoise Reyniers, Richard Hoogenboom, and Dagmar D’hooge. 2015. “Model-based Visualization and Understanding of Monomer Sequence Formation in the Synthesis of Gradient Copoly(2-oxazoline)s on the Basis of 2-methyl-2-oxazoline and 2-phenyl-2-oxazoline.” Macromolecules 48 (21): 7765–7773.
Vancouver
1.
Van Steenberge P, Verbraeken B, Reyniers M-F, Hoogenboom R, D’hooge D. Model-based visualization and understanding of monomer sequence formation in the synthesis of gradient copoly(2-oxazoline)s on the basis of 2-methyl-2-oxazoline and 2-phenyl-2-oxazoline. MACROMOLECULES. 2015;48(21):7765–73.
IEEE
[1]
P. Van Steenberge, B. Verbraeken, M.-F. Reyniers, R. Hoogenboom, and D. D’hooge, “Model-based visualization and understanding of monomer sequence formation in the synthesis of gradient copoly(2-oxazoline)s on the basis of 2-methyl-2-oxazoline and 2-phenyl-2-oxazoline,” MACROMOLECULES, vol. 48, no. 21, pp. 7765–7773, 2015.
@article{7017680,
  abstract     = {For the first time, the formation of monomer sequences of individual macromolecules during cationic ring-opening copolymerization (CROcoP) of 2-methyl-2-oxazoline (MeOx) and 2-phenyl-2-oxazoline (PhOx) in acetonitrile (3 mol L-1; 100-140 degrees C; target degree of polymerization (DP): 50-400) is visualized via kinetic Monte Carlo simulations with model parameters optimized based on experimental data. It is shown that chain transfer via beta-elimination and branching reactions are required to describe the experimental data. At complete monomer conversion for target DPs below 200, at most 5% of the chains are macromonomers and the average number of branches per chain remains below 15%. A higher amount of chains with a defined, steeper MeOx to PhOx gradient is obtained by lowering the polymerization temperature albeit at the expense of polymerization time. The simulations results highlight the great potential of CROcoP of 2-oxazolines for the direct synthesis of well-defined steep gradient copolymers.},
  author       = {Van Steenberge, Paul and Verbraeken, Bart and Reyniers, Marie-Françoise and Hoogenboom, Richard and D'hooge, Dagmar},
  issn         = {0024-9297},
  journal      = {MACROMOLECULES},
  keywords     = {CYCLIC IMINO ETHERS,ISOMERIZATION POLYMERIZATION,MICROWAVE-ASSISTED SYNTHESIS,DIBLOCK COPOLY(2-OXAZOLINE)S,BIOMEDICAL APPLICATIONS,DRUG-DELIVERY,POLY(2-OXAZOLINE)S,CHAIN TRANSFER,BLOCK-COPOLYMERS,RING-OPENING POLYMERIZATION},
  language     = {eng},
  number       = {21},
  pages        = {7765--7773},
  title        = {Model-based visualization and understanding of monomer sequence formation in the synthesis of gradient copoly(2-oxazoline)s on the basis of 2-methyl-2-oxazoline and 2-phenyl-2-oxazoline},
  url          = {http://dx.doi.org/10.1021/acs.macromol.5b01642},
  volume       = {48},
  year         = {2015},
}

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