对含有长和短化基链的阳离子的溶盐离子液体进行计算和光谱分析
Karina Shimizu1, Adilson Alves de Freitas1, Jacob T Allred2
1Centro de Química Estrutural, Institute of Molecular Sciences, Instituto Superior Técnico, Universidade de Lisboa, Av. Rovisco Pais, 1049-001 Lisboa, Portugal.
修改溶解物离子液体离子与疏水性群组创建纳米级组织. 在离子液体中这种离子驱动的结构控制为材料设计提供了新的可能性.
科学领域:
- 材料科学 材料科学 材料科学
- 物理化学 物理化学
- 超分子化学 超分子化学
背景情况:
- 溶解体离子液体 (SIL) 呈现出由离子相互作用影响的复杂纳米结构.
- 了解离子驱动组织对于定制SIL属性至关重要.
- 化基链在阳离子上可以影响液体结构和域形成.
研究的目的:
- 为了研究离子驱动的纳米级极-无极结构组织在溶解物离子液体.
- 为了比较长短的高化基链对SIL结构的影响.
- 在代表性的SIL中阐明阴离子-溶剂相互作用和阴离子-阴离子协会.
主要方法:
- 分子动力学模拟的模拟.
- 密度函数理论计算密度函数理论计算
- 振动光谱学是一种振动光谱法.
主要成果:
- 观察到溶剂 (triglyme/G3) 和阴离子之间对阴离子 (Li+) 结合点进行了显著的竞争.
- [(G3) 1Li][C4F9SO3]由于广泛的离子配对,被归类为"差"的SIL.
- 阴离子上的疏水性化基促进了广泛的无极域形成,即使在低度下也会持续存在.
结论:
- 具有疏水性群的化学修饰离子赋予SILs独特的纳米组织.
- 调节纳米分离的化域可以控制SIL中的维度排序.
- 阴离子结构是决定溶解物离子液体纳米组织的一个关键因素.
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