在凝结相和分子容器内部的分散相互作用
Khaleel I Assaf1, Werner M Nau2
1Al-Balqa Applied University, Faculty of Science, Department of Chemistry, 19117 Al-Salt, Jordan.
Accounts of chemical research
|November 13, 2023
概括
伦敦分散相互作用 (LDIs) 在超分子化学中至关重要. 这项研究探讨了分子偏向性如何影响凝聚阶段的LDIs,特别是在诸如cucurbit[n]urils (CBn) 等宏循环宿主中,揭示了复杂的趋势和应用.
科学领域:
- 超分子化学 超分子化学
- 物理有机化学 有机化学
- 计算化学的计算化学
背景情况:
- 伦敦分散相互作用 (LDIs) 是超分子系统和溶液中分子间力量的基础.
- 斯莱特-柯克伍德公式将LDIs与分子极化性 (α) 和相互作用距离 (R-6) 联系起来,但气相假设并不总是转化为凝结相.
- 通过折射率或solvatochromic探针可访问的批量极化性,对于溶液相关联现象更为相关.
研究的目的:
- 为了研究分子极化在伦敦分散相互作用 (LDIs) 中的作用,在凝结阶段内,特别是在宏环宿主的微环境中.
- 探索气相LDI概念对溶液相现象和宿主-客体化学的适用性.
- 证明甲[n]urils (CBn) 作为研究LDI的模型系统的实用性及其对结合和反应性的影响.
主要方法:
- 利用实验测量 (折射率,solvatochromic探头) 来确定溶剂和宏循环空洞的大量极化性.
- 采用[n]urils (CBn) 作为模型宿主系统来封装各种客人 (碳化合物,贵气,芳香物).
- 利用计算方法 (量子化学,分子动力学) 和宿主-客座综合体的气相研究.
主要成果:
- 证明了批量偏振性,而不仅仅是分子偏振性,对于理解溶液中的LDIs至关重要.
- 展示了CBn宏循环作为特权受体,具有独特的内部微环境,影响LDI强度和选择性.
- 突出了CB5结合贵重气体的能力,CB8调整与芳香客的相互作用的能力,以及气相研究揭示了孤立的LDI效应.
结论:
- 分子极化性和LDI之间的关系是复杂的,并且取决于环境,特别是在缩相和封闭环境中.
- 黄瓜[n]urils (CBn) 提供了多功能平台,用于剖析和控制主机-客户系统中的伦敦分散相互作用.
- 了解宏循环腔中的LDI对于设计选择性受体和研究基本的分子间力量至关重要.
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