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Ab-initio-based kinetic modeling to understand RAFT exchange : the case of 2-Cyano-2-Propyl Dodecyl Trithiocarbonate and Styrene

Gilles Desmet (UGent) , Nils De Rybel (UGent) , Paul Van Steenberge (UGent) , Dagmar D'hooge (UGent) , Marie-Françoise Reyniers (UGent) and Guy Marin (UGent)
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Abstract
Ab-initio-calculated rate coefficients for addition and fragmentation in rever-sible-addition fragmentation chain transfer (RAFT) polymerization of styrene with 2-cyano-2-propyl dodecyl trithiocarbonate initiated by azobisisobutyroni-trile allow the reliable simulation of the experimentally observed conversion, number average chain length, and dispersity. The rate coefficient for addition of a macroradical Ri to the macroRAFT agent RiX at 333 K (6.8 104 L mol−1 s−1) is significantly lower than to the initial RAFT agent R0X (3.2 106 L mol−1 s−1), mainly due to a difference in activation energy (15.4 vs 3.0 kJ mol−1), which causes the dispersity to spike in the beginning of the polymerization.

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MLA
Desmet, Gilles et al. “Ab-initio-based Kinetic Modeling to Understand RAFT Exchange : the Case of 2-Cyano-2-Propyl Dodecyl Trithiocarbonate and Styrene.” MACROMOLECULAR RAPID COMMUNICATIONS 39.2 (2018): n. pag. Print.
APA
Desmet, G., De Rybel, N., Van Steenberge, P., D’hooge, D., Reyniers, M.-F., & Marin, G. (2018). Ab-initio-based kinetic modeling to understand RAFT exchange : the case of 2-Cyano-2-Propyl Dodecyl Trithiocarbonate and Styrene. MACROMOLECULAR RAPID COMMUNICATIONS, 39(2).
Chicago author-date
Desmet, Gilles, Nils De Rybel, Paul Van Steenberge, Dagmar D’hooge, Marie-Françoise Reyniers, and Guy Marin. 2018. “Ab-initio-based Kinetic Modeling to Understand RAFT Exchange : the Case of 2-Cyano-2-Propyl Dodecyl Trithiocarbonate and Styrene.” Macromolecular Rapid Communications 39 (2).
Chicago author-date (all authors)
Desmet, Gilles, Nils De Rybel, Paul Van Steenberge, Dagmar D’hooge, Marie-Françoise Reyniers, and Guy Marin. 2018. “Ab-initio-based Kinetic Modeling to Understand RAFT Exchange : the Case of 2-Cyano-2-Propyl Dodecyl Trithiocarbonate and Styrene.” Macromolecular Rapid Communications 39 (2).
Vancouver
1.
Desmet G, De Rybel N, Van Steenberge P, D’hooge D, Reyniers M-F, Marin G. Ab-initio-based kinetic modeling to understand RAFT exchange : the case of 2-Cyano-2-Propyl Dodecyl Trithiocarbonate and Styrene. MACROMOLECULAR RAPID COMMUNICATIONS. 2018;39(2).
IEEE
[1]
G. Desmet, N. De Rybel, P. Van Steenberge, D. D’hooge, M.-F. Reyniers, and G. Marin, “Ab-initio-based kinetic modeling to understand RAFT exchange : the case of 2-Cyano-2-Propyl Dodecyl Trithiocarbonate and Styrene,” MACROMOLECULAR RAPID COMMUNICATIONS, vol. 39, no. 2, 2018.
@article{8549873,
  abstract     = {Ab-initio-calculated rate coefficients for addition and fragmentation in rever-sible-addition fragmentation chain transfer (RAFT) polymerization of styrene with 2-cyano-2-propyl dodecyl trithiocarbonate initiated by azobisisobutyroni-trile allow the reliable simulation of the experimentally observed conversion, number average chain length, and dispersity. The rate coefficient for addition of a macroradical Ri to the macroRAFT agent RiX at 333 K (6.8 104 L mol−1 s−1) is significantly lower than to the initial RAFT agent R0X (3.2 106 L mol−1 s−1), mainly due to a difference in activation energy (15.4 vs 3.0 kJ mol−1), which causes the dispersity to spike in the beginning of the polymerization.},
  articleno    = {1700403},
  author       = {Desmet, Gilles and De Rybel, Nils and Van Steenberge, Paul and D'hooge, Dagmar and Reyniers, Marie-Françoise and Marin, Guy},
  issn         = {1022-1336},
  journal      = {MACROMOLECULAR RAPID COMMUNICATIONS},
  language     = {eng},
  number       = {2},
  pages        = {6},
  title        = {Ab-initio-based kinetic modeling to understand RAFT exchange : the case of 2-Cyano-2-Propyl Dodecyl Trithiocarbonate and Styrene},
  url          = {http://dx.doi.org/10.1002/marc.201700403},
  volume       = {39},
  year         = {2018},
}

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