在水中的超分子聚合物的生长中,H键对顺序放大的影响
Matteo Garzoni1, Matthew B Baker2,3, Christianus M A Leenders2
1Department of Innovative Technologies, University of Applied Sciences and Arts of Southern Switzerland , Galleria 2, Via Cantonale 2c, CH-6928 Manno, Switzerland.
Journal of the American Chemical Society
|October 5, 2016
概括
结合是水中高分子成长的关键,推动纤维的形成和稳定性. 这项研究揭示了单体结构如何决定合成系统中的聚合物特性.
科学领域:
- 超分子化学
- 材料科学
- 计算化学
背景情况:
- 了解合成系统中的自我组装力量是一项挑战.
- 蛋白质研究突出了结和疏水性,但它们在水中的合成聚合物中的作用不太清楚.
研究的目的:
- 在1,3,5-二胺 (BTA) 超分子聚合物中剖析能量贡献.
- 阐明水中有序纤维形成的机制.
主要方法:
- 分析静电,疏水和其他能量贡献的分子建模策略.
- 计算和实验比较BTA和一个非H结合的1,3,5-二 (BTE) 衍生物.
主要成果:
- 确定了聚合物增长的合作机制,要求订单出现的关键聚合物大小.
- 静电相互作用,主要是结合,有利于有序的纤维形成而不是无序的聚合物.
- BTE衍生物形成了持久度缩短的纤维,证实了H结合在稳定性中的作用.
结论:
- 在水中生长的高分子聚合物中,键是增强单体堆叠和顺序放大的主要1D驱动力.
- 计算方法在单体结构和高分子性质之间建立了直接联系.
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