Computational study of toluene capture by imidazolium-based ionic liquids paired with acetate, tetrafluoroborate and hexafluorophosphate anions

IF 3 4区生物学 Q2 BIOCHEMICAL RESEARCH METHODS

Journal of molecular graphics & modelling Pub Date : 2025-07-01 DOI:10.1016/j.jmgm.2025.109119

Armaghan Ahmadi, Morteza Zare

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Abstract

In this study, the capture of toluene by imidazolium-based ionic liquids (ILs) paired with acetate, tetrafluoroborate, and hexafluorophosphate anions was theoretically investigated. The geometries of the anions, cations, and ion pairs were analyzed, and the most stable structures for toluene adsorption were identified. The interaction energy of the ion pair–toluene complex and binding energy for the most stable structures were calculated. It was found that acetate-containing ILs exhibited the highest interaction and binding energies. For acetate-containing ILs, both the ion pair–toluene interaction energy and binding energy increased with the elongation of the alkyl chain. Molecular Electrostatic Potential (MEP) surfaces were generated to identify the ion pair sites that preferentially interact with toluene. The ion pair–toluene interactions in the most stable structures were examined using Natural Bond Orbital (NBO) analysis. Finally, non-covalent interactions between ion pairs and toluene were analyzed using Non-Covalent Interaction (NCI) analysis. This study underscores the critical influence of anion selection and alkyl chain modification in tailoring ILs for efficient toluene capture, offering valuable guidelines for the rational design of ILs in environmental and industrial applications.

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咪唑基离子液体与醋酸盐、四氟硼酸盐和六氟磷酸盐阴离子配对捕集甲苯的计算研究

本研究从理论上研究了咪唑基离子液体（ILs）与醋酸盐、四氟硼酸盐和六氟磷酸盐阴离子配对对甲苯的捕获。通过对负离子、阳离子和离子对的几何结构分析，确定了吸附甲苯的最稳定结构。计算了离子对-甲苯配合物的相互作用能和最稳定结构的结合能。结果表明，含乙酸酯的il具有最高的相互作用能和结合能。对于含乙酸酯的离子对，随着烷基链的延长，离子对-甲苯的相互作用能和结合能均增加。生成分子静电势（MEP）表面以确定优先与甲苯相互作用的离子对位点。用自然键轨道（NBO）分析了最稳定结构中离子对-甲苯的相互作用。最后，利用非共价相互作用（NCI）分析了离子对与甲苯之间的非共价相互作用。该研究强调了阴离子选择和烷基链改性对高效捕集甲苯的影响，为环境和工业应用中合理设计il提供了有价值的指导。

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来源期刊

Journal of molecular graphics & modelling 生物-计算机：跨学科应用

CiteScore

5.50

自引率

6.90%

发文量

216

审稿时长

35 days

期刊介绍： The Journal of Molecular Graphics and Modelling is devoted to the publication of papers on the uses of computers in theoretical investigations of molecular structure, function, interaction, and design. The scope of the journal includes all aspects of molecular modeling and computational chemistry, including, for instance, the study of molecular shape and properties, molecular simulations, protein and polymer engineering, drug design, materials design, structure-activity and structure-property relationships, database mining, and compound library design. As a primary research journal, JMGM seeks to bring new knowledge to the attention of our readers. As such, submissions to the journal need to not only report results, but must draw conclusions and explore implications of the work presented. Authors are strongly encouraged to bear this in mind when preparing manuscripts. Routine applications of standard modelling approaches, providing only very limited new scientific insight, will not meet our criteria for publication. Reproducibility of reported calculations is an important issue. Wherever possible, we urge authors to enhance their papers with Supplementary Data, for example, in QSAR studies machine-readable versions of molecular datasets or in the development of new force-field parameters versions of the topology and force field parameter files. Routine applications of existing methods that do not lead to genuinely new insight will not be considered.