Measuring the Electric Fields of Ions Captured in Crown Ethers,The Journal of Physical Chemistry Letters

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Measuring the Electric Fields of Ions Captured in Crown Ethers
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2024-07-15 , DOI: 10.1021/acs.jpclett.4c01303
Anwesha Maitra ₁ , William R Lake ₂ , Ahmed Mohamed ₂ , Sean C Edington ₃ , Pratyusha Das ₁ , Barry C Thompson ₄ , Sharon Hammes-Schiffer ₅ , Mark Johnson ₂ , Jahan M Dawlaty ₁

Affiliation

Controlling reactivity with electric fields is a persistent challenge in chemistry. One approach is to tether ions at well-defined locations near a reactive center. To quantify fields arising from ions, we report crown ethers that capture metal cations as field sources and a covalently bound vibrational Stark shift probe as a field sensor. We use experiments and computations in both the gas and liquid phases to quantify the vibrational frequencies of the probe and estimate the electric fields from the captured ions. Cations, in general, blue shift the probe frequency, with effective fields estimated to vary in the range of ∼0.2–3 V/nm in the liquid phase. Comparison of the gas and liquid phase data provides insight into the effects of mutual polarization of the molecule and solvent and screening of the ion’s field. These findings reveal the roles of charge, local screening, and geometry in the design of tailored electric fields.

中文翻译：

测量冠醚中捕获的离子的电场

用电场控制反应性是化学领域的一个持续挑战。一种方法是将离子束缚在反应中心附近明确的位置。为了量化离子产生的场，我们报告了捕获金属阳离子的冠醚作为场源，并使用共价结合的振动斯塔克位移探针作为场传感器。我们在气相和液相中使用实验和计算来量化探针的振动频率并估计捕获离子的电场。一般来说，阳离子会使探针频率发生蓝移，液相中的有效场估计在~0.2-3 V/nm 范围内变化。气相和液相数据的比较可以深入了解分子和溶剂的相互极化以及离子场筛选的影响。这些发现揭示了电荷、局部屏蔽和几何形状在定制电场设计中的作用。

更新日期：2024-07-15

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