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- Title
Ab-Initio-Based Kinetic Modeling to Understand RAFT Exchange: The Case of 2-Cyano-2-Propyl Dodecyl Trithiocarbonate and Styrene.
- Authors
Desmet, Gilles B.; De Rybel, Nils; Van Steenberge, Paul H. M.; D'hooge, Dagmar R.; Reyniers, Marie-Françoise; Marin, Guy B.
- Abstract
Ab-initio-calculated rate coefficients for addition and fragmentation in reversible-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.
- Subjects
CHAIN transfer (Chemistry); CHEMICAL kinetics; AB initio quantum chemistry methods; CARBONATES; STYRENE; ACTIVATION energy
- Publication
Macromolecular Rapid Communications, 2018, Vol 39, Issue 2, p1
- ISSN
1022-1336
- Publication type
Article
- DOI
10.1002/marc.201700403