Combined computational and experimental studies of tripropylammonium 2-sulfobenzoate protic ionic liquid

IF 2.1 4区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Structural Chemistry Pub Date : 2024-05-08 DOI:10.1007/s11224-024-02338-w

Irina V. Fedorova, Liudmila E. Shmukler, Yuliya A. Fadeeva, Matvey S. Gruzdev, Michail A. Krestyaninov, Lyubov P. Safonova

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Abstract

We present the results of experimental and computational studies of the physicochemical properties and structure of a newly synthesized tripropylammonium 2-sulfobenzoate (TPrA/SBA) protic ionic liquid (PIL). Quantum-chemical methods were used to evaluate the hydrogen-donor properties of the SBA molecule and to model the proton transfer between the acid and base molecules. The results revealed that the ionic liquid was formed through an acid-base interaction between the proton of the –SO₃H group in the acid and the nitrogen atom in the amine. Additionally, we conducted a molecular dynamics simulation to determine the hydrogen bond topology in the PIL bulk as well as the average number of hydrogen bonds between the ions. To provide further insights, we compared the structural parameters and properties of the TPrA/SBA ionic liquid with the data on the two other tripropylammonium-based PILs with hydrogen sulfate (SA) and triflate (TfO) anions.

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2-磺基苯甲酸三丙基铵原生离子液体的计算与实验联合研究

我们介绍了对新合成的 2-磺基苯甲酸三丙胺（TPrA/SBA）原生离子液体（PIL）的理化性质和结构进行实验和计算研究的结果。研究采用量子化学方法评估了 SBA 分子的捐氢特性，并建立了酸分子和碱分子之间质子转移的模型。结果表明，离子液体是通过酸中 -SO3H 基团的质子与胺中氮原子之间的酸碱相互作用形成的。此外，我们还进行了分子动力学模拟，以确定 PIL 体中的氢键拓扑结构以及离子间氢键的平均数量。为了进一步深入了解，我们将 TPrA/SBA 离子液体的结构参数和性质与另外两种含有硫酸氢（SA）和三酸盐（TfO）阴离子的三丙基铵基 PIL 的数据进行了比较。

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来源期刊

Structural Chemistry 化学-化学综合

CiteScore

3.80

自引率

11.80%

发文量

227

审稿时长

3.7 months

期刊介绍： Structural Chemistry is an international forum for the publication of peer-reviewed original research papers that cover the condensed and gaseous states of matter and involve numerous techniques for the determination of structure and energetics, their results, and the conclusions derived from these studies. The journal overcomes the unnatural separation in the current literature among the areas of structure determination, energetics, and applications, as well as builds a bridge to other chemical disciplines. Ist comprehensive coverage encompasses broad discussion of results, observation of relationships among various properties, and the description and application of structure and energy information in all domains of chemistry. We welcome the broadest range of accounts of research in structural chemistry involving the discussion of methodologies and structures,experimental, theoretical, and computational, and their combinations. We encourage discussions of structural information collected for their chemicaland biological significance.