Department of Pharmacy, University of Pisa, Via Bonanno Pisano 33, 56126 Pisa, Italy.
Scuola Normale Superiore, Piazza dei Cavalieri 7, 56126 Pisa, Italy.
Molecules. 2022 Oct 25;27(21):7205. doi: 10.3390/molecules27217205.
Solvatochromic probes are often used to understand solvation environments at the molecular scale. In the case of ionic liquids constituted by an anion and a cation, which are designed and paired in order to obtain a low melting point and other desirable physicochemical properties, these two indivisible components can interact in a very different way with the probe. This is the case with one of the most common probes: Reichardt's Dye. In the cases where the positive charge of the cation is delocalized on an aromatic ring such as imidazolium, the antibonding orbitals of the positively charged aromatic system are very similar in nature and energy to the LUMO of Reichardt's Dye. This leads to an interesting, specific cation-probe interaction that can be used to elucidate the nature of the ionic liquids' cations. Parallel computational and experimental investigations have been conducted to elucidate the nature of this interaction with respect to the molecular structure of the cation.
溶剂化探针常用于在分子水平上了解溶剂化环境。对于由阴离子和阳离子构成的离子液体，它们经过设计和配对以获得低熔点和其他理想的物理化学性质，这两个不可分割的组成部分可以以非常不同的方式与探针相互作用。这就是最常见的探针之一：Reichardt 染料的情况。在阳离子的正电荷分散在芳环上的情况下，如咪唑鎓，带正电荷的芳构体系的反键轨道在性质和能量上与 Reichardt 染料的 LUMO 非常相似。这导致了一种有趣的、特定的阳离子-探针相互作用，可以用于阐明离子液体阳离子的性质。已经进行了平行的计算和实验研究，以阐明这种相互作用与阳离子的分子结构的关系。
