In-depth understanding of the microstructures and interaction mechanisms of BMIMTfO+N4111TFSI double salt ionic liquids: a combination of experimental and theoretical studies

IF 4.7 2区化学 Q2 CHEMISTRY, PHYSICAL Journal of Molecular Structure Pub Date : 2025-06-25 Epub Date: 2025-02-16 DOI:10.1016/j.molstruc.2025.141775

Shuyan Liu , Xiuyu Du , Kuan Ji , Chun Zhao , Yu Zhou

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Abstract

Double salt ionic liquids (DSILs) have attracted significant attention in applications like dissolution, separation and extraction due to their unique physicochemical properties. However, the molecular interactions within DSILs have not been extensively explored. In this work, the microstructures, hydrogen bonding interactions, and dynamics between 1‑butyl‑3-methylimidazolium trifluoromethansulfonate (BMIMTfO) and butyltrimethylammonium bis(trifluoromethylsulfonyl)imide (N4111TFSI) were investigated using spectroscopic methods and theoretical calculations. The datasets yield several conclusions: (1) The interaction between [BMIM]⁺ and [TfO]⁻ is stronger, and C2−H is the main site of [BMIM]⁺. (2) With the addition of N4111TFSI, the hydrogen bonding interactions associated with imidazolium C−Hs on [BMIM]⁺ are weakened, whereas those associated with alkyl C−Hs are enhanced. (3) Complexes including [N4111]⁺[TFSI]⁻-[BMIM]⁺, 2[BMIM]⁺[TfO]⁻-[N4111]⁺, 2[BMIM]⁺[TfO]⁻, and [BMIM]⁺-2[TfO]⁻ were assigned.

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深入了解BMIMTfO+N4111TFSI双盐离子液体的微观结构及相互作用机理：实验与理论相结合的研究

双盐离子液体以其独特的物理化学性质在溶解、分离和萃取等领域受到广泛关注。然而，DSILs内部的分子相互作用尚未得到广泛的探讨。本文采用光谱学方法和理论计算研究了1 -丁基- 3-甲基咪唑三氟甲磺酸盐（BMIMTfO）和丁基三甲基铵二（三氟甲基磺酰基）亚胺（N4111TFSI）的微观结构、氢键相互作用和动力学。结果表明：(1)[BMIM]+与[TfO]−的相互作用较强，C2−H是[BMIM]+的主要位点；(2)随着N4111TFSI的加入，[BMIM]+上与咪唑C−Hs相关的氢键作用减弱，而与烷基C−Hs相关的氢键作用增强。(3)复合物包括[N4111] + [TFSI]−——[BMIM] + [BMIM] + [TfO]−2 - [N4111] +, 2 [BMIM] + [TfO]−,和[BMIM] + 2 (TfO)−被分配。

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来源期刊

Journal of Molecular Structure 化学-物理化学

CiteScore

7.10

自引率

15.80%

发文量

2384

审稿时长

45 days

期刊介绍： The Journal of Molecular Structure is dedicated to the publication of full-length articles and review papers, providing important new structural information on all types of chemical species including: • Stable and unstable molecules in all types of environments (vapour, molecular beam, liquid, solution, liquid crystal, solid state, matrix-isolated, surface-absorbed etc.) • Chemical intermediates • Molecules in excited states • Biological molecules • Polymers. The methods used may include any combination of spectroscopic and non-spectroscopic techniques, for example: • Infrared spectroscopy (mid, far, near) • Raman spectroscopy and non-linear Raman methods (CARS, etc.) • Electronic absorption spectroscopy • Optical rotatory dispersion and circular dichroism • Fluorescence and phosphorescence techniques • Electron spectroscopies (PES, XPS), EXAFS, etc. • Microwave spectroscopy • Electron diffraction • NMR and ESR spectroscopies • Mössbauer spectroscopy • X-ray crystallography • Charge Density Analyses • Computational Studies (supplementing experimental methods) We encourage publications combining theoretical and experimental approaches. The structural insights gained by the studies should be correlated with the properties, activity and/ or reactivity of the molecule under investigation and the relevance of this molecule and its implications should be discussed.