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Two-State or Non-Two-State? An Excess Spectroscopy-based Approach to Differentiate the Existing Forms of Molecules in Liquids Mixtures

机译:二态还是非二态?基于过量光谱的区分液体混合物中分子形式的方法

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摘要

Characterization/identification of the clusters/associates in liquids has long been a challenging topic. In this paper, we report a method to identify molecules with two different existing forms in a binary liquid solution. In this so-called two-state situation, the excess infrared spectra of a vibration mode of the respective molecule will show identical band shape if the other component is transparent in the region. More conveniently, the positions of the positive peak, negative peak, and zero-value will be seen to be fixed with varying compositions of the binary system. In the case of non-two-state mixtures, for example the mere solvation of solute by solvent, those positions will be variable. The conclusions are supported/demonstrated by computational simulation and experiments on two binary systems, D2O−H2O and C6F5I−cyclo-C6H12.
机译:长期以来,液体中簇/缔合物的表征/鉴定一直是一个具有挑战性的话题。在本文中,我们报告了一种在二元液体溶液中鉴定具有两种不同现有形式的分子的方法。在这种所谓的二态情况下,如果其他成分在该区域中是透明的,则相应分子的振动模式的过量红外光谱将显示相同的能带形状。更方便地,可以看到正峰值,负峰值和零值的位置在二元系统的不同组成部分是固定的。在非两态混合物的情况下,例如溶质仅被溶剂溶剂化,那些位置将是可变的。通过在两个二元系统D2O-H2O和C6F5I-cyclo-C6H12上的计算仿真和实验来支持/证明了这些结论。

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