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 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Structure Pub 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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引用次数: 0

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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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.