通过结合理论/实验方法开发一种有效的二氧化用于激环开放聚合
Bastien Luzel1, Noémie Gil1, Patrick Désirée1
1Aix-Marseille University, CNRS, Institut de Chimie Radicalaire, UMR 7273, F-13397 Marseille, France.
Journal of the American Chemical Society
|December 7, 2023
概括
研究人员使用计算方法设计新的可降解聚合物. 他们开发了一种 thionolactone 单体,7-phenyloxepane-2-thione (POT),使得能够创建可有效降解的随机共聚物,提供可持续的塑料替代品.
科学领域:
- 聚合物化学
- 材料科学
- 计算化学
背景情况:
- 塑料垃圾给环境带来了重大挑战.
- 在聚合物骨干中结合可裂解键,为可降解的商品聚合物提供了途径.
- 激环开放聚合 (rROP) 是一种通过循环单体引入弱键的方法.
研究的目的:
- 了解诺的激素反应性,以获得高效的rROP.
- 在共聚化过程中确定调整诺反应性的关键参数.
- 设计和合成新型的诺单体,以制造可降解的随机共聚物.
主要方法:
- 密度函数理论 (DFT) 计算以确定基转移速率常数 (k_tr) 和传播速率常数 (k_p).
- 合成7-烯-2- (POT) 甲单体
- 将POT与烯和烯酸衍生物共聚,然后进行降解研究.
主要成果:
- DFT计算准确地预测了实验数据上的诺的反应性.
- 合成的POT单体成功与乙烯基单体形成统计随机共聚物.
- 由此产生的共聚物在各种加速条件下 (性,基性或氧化) 呈现出高效的降解.
- POT与RAFT的聚合和同聚合潜力具有相容性.
结论:
- 理论方法为rROP提供了有效的烯酸在体内设计的途径.
- 7-二 (POT) 是生产可降解的统计共聚物的一种可行的单体.
- 这项工作通过合理的单体设计推动了可持续聚合物的开发.
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