Structural effect on physicochemical properties of ethanolamine carboxylate ionic liquids by experimental and theoretical study

IF 2 3区化学 Q4 CHEMISTRY, PHYSICAL

Chemical Physics Pub Date : 2024-09-03 DOI:10.1016/j.chemphys.2024.112446

Xinyuan Zhang , Xinyao Tang , Zhenhai Zhong , Xinyi Ge , Qingguo Zhang

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Abstract

The hydroxylammonium ionic liquids (ILs) falling within the category of protic ionic liquids (PILs) have garnered attention from researchers, owing to their outstanding solubility properties. A one-step method was employed to synthesize a series of ethanolamine ILs. The thermodynamic properties of the ILs, including surface tension, density, and electrical conductivity, were measured across varying temperatures. Essential parameters such as thermal expansion coefficient, molecular volume, surface entropy, and surface energy were estimated using empirical equations. In order to elucidate the intermolecular interactions within the ethanolamine carboxylate ILs, the sigma profiles of ILs were determined using COSMO-RS. It was observed that the ethanolamine cation has a strong potential as a H-bond donor, while the carboxylate anion demonstrates significant capability as a hydrogen bond acceptor. By DFT calculations, it was observed that the NH in the ethanolamine cation can form H-bonds with the oxygen atom in the carboxylate anion.

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通过实验和理论研究了解结构对乙醇胺羧酸盐离子液体理化性质的影响

羟基铵离子液体（ILs）属于原生离子液体（PILs）的范畴，因其出色的溶解特性而备受研究人员的关注。本研究采用一步法合成了一系列乙醇胺离子液体。研究人员在不同温度下测量了乙醇胺溶胶的热力学性质，包括表面张力、密度和电导率。利用经验公式估算了热膨胀系数、分子体积、表面熵和表面能等基本参数。为了阐明乙醇胺羧酸盐分子内的分子间相互作用，使用 COSMO-RS 测定了乙醇胺羧酸盐分子的 sigma 曲线。结果表明，乙醇胺阳离子作为氢键供体具有很强的潜力，而羧酸根阴离子作为氢键受体则表现出很强的能力。通过 DFT 计算发现，乙醇胺阳离子中的 NH 可与羧酸根阴离子中的氧原子形成氢键。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Chemical Physics 化学-物理：原子、分子和化学物理

CiteScore

4.60

自引率

4.30%

发文量

278

审稿时长

39 days

期刊介绍： Chemical Physics publishes experimental and theoretical papers on all aspects of chemical physics. In this journal, experiments are related to theory, and in turn theoretical papers are related to present or future experiments. Subjects covered include: spectroscopy and molecular structure, interacting systems, relaxation phenomena, biological systems, materials, fundamental problems in molecular reactivity, molecular quantum theory and statistical mechanics. Computational chemistry studies of routine character are not appropriate for this journal.