IF 1.8 4区 工程技术 Q3 POLYMER SCIENCE Macromolecular Theory and Simulations Pub Date : 2024-10-01 DOI:10.1002/mats.202400063
Mohammad Bajbouj, Ouiem Jalil, Isa Degirmenci
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摘要

本研究探讨了环酮缩醛的硫类似物在聚氯乙烯合成中的作用。在此背景下,通过量子化学方法研究了 2-亚甲基-1,3-二硫环(S-CKA5)、2-亚甲基-1,3-二硫酮(S-CKA6)和 2-亚甲基-1,3-二硫环(S-CKA7)单体是否通过开环反应参与了氯乙烯的自由基聚合。根据 M06-2X/6-31+G(d) 水平的计算,得出的结论是:一般来说,S-CKA 几乎不发生开环反应,主要通过 S-CKA 的均聚及其保环步骤形成嵌段共聚物。据测定,S-CKA7 最容易发生开环反应,并在聚合物骨架上插入二硫代链。不过,与其他 S-CKA 一样,S-CKA7 的自由基开环也具有很强的可逆性。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

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Role of Cyclic Ketene Dithioacetals in Free Radical Polymerization of Vinyl Chloride

The role of the sulfur analog of cyclic ketene acetals in the synthesis of polyvinyl chloride is examined in this study. In this context, whether 2-methylene-1,3-dithiolane (S-CKA5), 2-methylene-1,3-dithione (S-CKA6), and 2-methylene-1,3-dithiepane (S-CKA7) monomers are involved in the radical polymerization of vinyl chloride through the ring opening reaction is examined by quantum chemical methods. In light of calculations at the M06-2X/6-31+G(d) level, it is concluded that, in general, S-CKAs undergo little or no ring-opening and form block copolymers, mainly with the homopolymerization of S-CKAs and their ring-retaining step. It is determined that S-CKA7 is the most prone to ring-opening reaction and inserting dithioate links to the polymer backbone. However, the radical ring-opening of S-CKA7 is strongly reversible, as in other S-CKAs.

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来源期刊
Macromolecular Theory and Simulations
Macromolecular Theory and Simulations 工程技术-高分子科学
CiteScore
3.00
自引率
14.30%
发文量
45
审稿时长
2 months
期刊介绍: Macromolecular Theory and Simulations is the only high-quality polymer science journal dedicated exclusively to theory and simulations, covering all aspects from macromolecular theory to advanced computer simulation techniques.
期刊最新文献
Front Cover: Macromol. Theory Simul. 1/2025 Issue Information: Macromol. Theory Simul. 1/2025 Masthead: Macromol. Theory Simul. 6/2024 The Logistic Function in Glass Transition Models of Amorphous Polymers: A Theoretical Framework for Isobaric Cooling Processes Copolymer Randomization by End-Group Interchain Exchange Reactions
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