Physicochemical characterization of Protic ionic liquids containing propylalkylammonium cations and sulfonic acid-derived anions

IF 5.2 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids Pub Date : 2025-10-04 DOI:10.1016/j.molliq.2025.128671

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

{"title":"Physicochemical characterization of Protic ionic liquids containing propylalkylammonium cations and sulfonic acid-derived anions","authors":"Yuliya A. Fadeeva, Irina V. Fedorova, Matvey S. Gruzdev, Liudmila E. Shmukler, Lyubov P. Safonova","doi":"10.1016/j.molliq.2025.128671","DOIUrl":null,"url":null,"abstract":"<div><div>This work presents the synthesis of a series of new protic ionic liquids (PILs) based on the methylpropylammonium cation with sulfate, methanesulfonate, and bis(trifluoromethanesulfonyl)imide anions, as well as a salt composed of the tripropylammonium cation and the methanesulfonate anion. Their thermal properties, electrical conductivity, and viscosity were thoroughly investigated. The transport properties and Walden plots were analyzed to elucidate the conduction mechanisms possible in these PILs. The obtained characteristics were compared with literature data for salts containing other propylammonium-based cations. To gain deeper insight into their properties, we complemented experimental measurements with computational methods. The analysis of their thermal behavior and the calculation of molar conductivity were supported by quantum chemical calculations at the B3LYP-GD3/6–31++G(d,p) level of theory. These computations determined the Gibbs free energy of ion pair formation, cation-anion interaction energies, and van der Waals volumes. Furthermore, correlation equations were established between the experimental molar volumes of the PILs and the computed sums of the van der Waals volumes of the corresponding ions.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"438 ","pages":"Article 128671"},"PeriodicalIF":5.2000,"publicationDate":"2025-10-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Molecular Liquids","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0167732225018483","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}

引用次数: 0

Abstract

This work presents the synthesis of a series of new protic ionic liquids (PILs) based on the methylpropylammonium cation with sulfate, methanesulfonate, and bis(trifluoromethanesulfonyl)imide anions, as well as a salt composed of the tripropylammonium cation and the methanesulfonate anion. Their thermal properties, electrical conductivity, and viscosity were thoroughly investigated. The transport properties and Walden plots were analyzed to elucidate the conduction mechanisms possible in these PILs. The obtained characteristics were compared with literature data for salts containing other propylammonium-based cations. To gain deeper insight into their properties, we complemented experimental measurements with computational methods. The analysis of their thermal behavior and the calculation of molar conductivity were supported by quantum chemical calculations at the B3LYP-GD3/6–31++G(d,p) level of theory. These computations determined the Gibbs free energy of ion pair formation, cation-anion interaction energies, and van der Waals volumes. Furthermore, correlation equations were established between the experimental molar volumes of the PILs and the computed sums of the van der Waals volumes of the corresponding ions.

查看原文本刊更多论文

含有丙基烷基铵阳离子和磺酸衍生阴离子的质子离子液体的物理化学性质

本文以甲基丙基铵阳离子与硫酸盐、甲磺酸盐、双（三氟甲磺酰）亚胺阴离子为基础，合成了一系列新型的质子离子液体，以及由三丙基铵阳离子和甲磺酸盐阴离子组成的盐。研究了它们的热性能、电导率和粘度。分析了输运性质和瓦尔登图，以阐明这些粒子可能的传导机制。所得的特性与文献中含有其他丙基阳离子盐的数据进行了比较。为了更深入地了解它们的性质，我们用计算方法补充了实验测量。在B3LYP-GD3/6-31 ++G（d,p）理论水平的量子化学计算支持了它们的热行为分析和摩尔电导率的计算。这些计算确定了离子对形成的吉布斯自由能、正负离子相互作用能和范德华体积。在此基础上，建立了粒子的实验摩尔体积与计算得到的相应离子的范德华体积和之间的相关方程。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

求助全文

约1分钟内获得全文求助全文

来源期刊

Journal of Molecular Liquids 化学-物理：原子、分子和化学物理

CiteScore

10.30

自引率

16.70%

发文量

2597

审稿时长

78 days

期刊介绍： The journal includes papers in the following areas: – Simple organic liquids and mixtures – Ionic liquids – Surfactant solutions (including micelles and vesicles) and liquid interfaces – Colloidal solutions and nanoparticles – Thermotropic and lyotropic liquid crystals – Ferrofluids – Water, aqueous solutions and other hydrogen-bonded liquids – Lubricants, polymer solutions and melts – Molten metals and salts – Phase transitions and critical phenomena in liquids and confined fluids – Self assembly in complex liquids.– Biomolecules in solution The emphasis is on the molecular (or microscopic) understanding of particular liquids or liquid systems, especially concerning structure, dynamics and intermolecular forces. The experimental techniques used may include: – Conventional spectroscopy (mid-IR and far-IR, Raman, NMR, etc.) – Non-linear optics and time resolved spectroscopy (psec, fsec, asec, ISRS, etc.) – Light scattering (Rayleigh, Brillouin, PCS, etc.) – Dielectric relaxation – X-ray and neutron scattering and diffraction. Experimental studies, computer simulations (MD or MC) and analytical theory will be considered for publication; papers just reporting experimental results that do not contribute to the understanding of the fundamentals of molecular and ionic liquids will not be accepted. Only papers of a non-routine nature and advancing the field will be considered for publication.