在极地和非极地介质中使用刚性CH-π平衡量数量化分散相互作用的溶剂衰减
Hao Liu1, Harrison M Scott1, Binzhou Lin1
1Department of Chemistry and Biochemistry, University of South Carolina Columbia SC 29208 USA shimizu@mailbox.sc.edu.
Chemical science
|September 8, 2025
概括
新的分子平衡精确测量了溶剂对分散相互作用的影响. 结果显示,在各种溶剂中均的高衰减,突出显示了该方法在研究弱非对应力的有效性.
科学领域:
- 物理化学 物理化学
- 超分子化学 超分子化学
- 有机化学 有机化学
背景情况:
- 分散相互作用对于分子识别和自我组装至关重要.
- 量化溶剂对这些弱力的影响是具有挑战性的.
- 以前的方法往往难以将分散力与其他溶剂驱动的效应分离开来.
研究的目的:
- 开发和使用一种新型的固体分子内CH-π分子平衡的新型类型.
- 为了准确量化分散相互作用的溶剂衰减.
- 为了研究溶剂极性对分散力强度的影响.
主要方法:
- 设计的刚性内分子CH-π分子平衡与小的,二碳CH捐赠者.
- 尽量减少对溶的恐惧效应,以隔离分散元件.
- 测量了8种不同的溶剂 (从非极性到极性) 的折叠能量 (ΔGexp).
主要成果:
- 在所有测试的溶剂中 (75-80%),分散衰减一直很高.
- 非极性溶剂的结果与之前的双分子宿主-客人研究一致.
- 在像DMSO和甲醇这样的极性溶剂中也观察到高衰减.
- 比较了sp2和sp3CH捐赠体,发现类似的分散贡献,但由于静电稳定,sp2的总体相互作用更强.
结论:
- 分子平衡有效量化弱非对应力,不受溶剂驱动干扰.
- 分散相互作用的溶剂减弱在广泛的极性范围内非常一致.
- CH-π 相互作用受到分散和静电因素的影响,根据溶剂和CH 供体类型的不同贡献.
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