https://scholars.lib.ntu.edu.tw/handle/123456789/623899
標題: | Computation-Assisted Investigation of Polymer Kinetics: Mechanism of the Hybridization of Cobalt-Mediated Radical Polymerization and Atom Transfer Radical Polymerization | 作者: | Wang F.-S. Tsai Y.-W. Xie M.-Q. CHI-HOW PENG |
公開日期: | 2020 | 卷: | 53 | 期: | 24 | 起(迄)頁: | 10855-10865 | 來源出版物: | Macromolecules | 摘要: | In this study, we combined the kinetic measurement and the computational simulation to build a kinetic model for the hybridization of cobalt-mediated radical polymerization (CMRP) and atom transfer radical polymerization (ATRP), which is a novel method for the one-pot synthesis of block copolymers of less activated monomers and more activated monomers, such as PVAc-b-PMMA and PVAc-b-PSty. The rate constants of the two most important reactions for PVAc radical, the dissociation of PVAc-CoIII(acac)2 and the deactivation with CuII(PMDETA)Br2, have been evaluated at 40 °C as 4.99 × 10-3 s-1 and 4.19 × 106 M-1 s-1, respectively. These two kinetic parameters associated with other rate constants allowed us to build a quantitative model that can simulate the polymerization behavior observed in the hybridization of CMRP and ATRP and thus rationalize the mechanism more precisely. |
URI: | https://www.scopus.com/inward/record.uri?eid=2-s2.0-85097832310&doi=10.1021%2facs.macromol.0c02255&partnerID=40&md5=346be1ae3c4ebc80e9a9d4edbbbff41b https://scholars.lib.ntu.edu.tw/handle/123456789/623899 |
DOI: | 10.1021/acs.macromol.0c02255 | SDG/關鍵字: | Block copolymers;Cobalt;Free radical reactions;Kinetic parameters;Monomers;Polymerization;Rate constants;Activated monomers;Computational simulation;Kinetic measurement;Kinetic modeling;One-pot synthesis;Polymer kinetics;Polymerization behavior;Quantitative modeling;Atom transfer radical polymerization |
顯示於: | 化學系 |
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