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Volume 18
Issue 22
10.3390/ma18225184
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This is an early access version, the complete PDF, HTML, and XML versions will be available soon.
Article

Nuclear Magnetic Resonance Dynamics of LiTFSI–Pyrazole Eutectic Solvents

by
Emilia Pelegano-Titmuss
1,
Muhammad Zulqarnain Arif
2,
Giselle de Araujo Lima e Souza
1,*,
Phillip Stallworth
1,
Yong Zhang
3,
Adam Imel
2,4,
Thomas Zawodzinski
2 and
Steven Greenbaum
1
1
Department of Physics and Astronomy, CUNY Hunter College, New York, NY 10065, USA
2
Department of Chemical and Biomolecular Engineering, University of Tennessee, Knoxville, TN 37996, USA
3
Department of Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, IN 46556, USA
4
University of Tennessee-Oak Ridge Innovation Institute, Oak Ridge, TN 37830, USA
*
Author to whom correspondence should be addressed.
Materials 2025, 18(22), 5184; https://doi.org/10.3390/ma18225184
Submission received: 16 October 2025 / Revised: 7 November 2025 / Accepted: 12 November 2025 / Published: 14 November 2025
(This article belongs to the Special Issue Ionic Liquid-Based Materials: Fundamentals and Applications)
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Abstract

Deep Eutectic Solvents (DESs) have emerged as promising candidates to replace conventional organic solvents in various technological applications due to their low vapor pressure, non-flammability, and ease of preparation at low costs. In particular, Type IV DESs, which are composed of metal salts and hydrogen bond donors, are possible replacements for lithium-ion battery electrolytes. In this study, we investigate the molecular dynamics of solvents of lithium bis(trifluoromethanesulfonyl)imide (LiTFSI) and pyrazole (PYR) at varying LiTFSI:PYR molar ratios (1:2, 1:3, 1:4, 1:5) using Nuclear Magnetic Resonance Dispersion (NMRD) and Pulsed Field Gradient (PFG) Nuclear Magnetic Resonance (NMR). PFG NMR reveals composition-dependent diffusion trends, while NMRD provides molecular-level insights into the longitudinal relaxation rate (R1 = 1/T1). Notably, the LiTFSI:PYR (1:2) sample shows distinct behavior across both techniques, exhibiting enhanced relaxation rates and lower self-diffusion for 1H compared to the other nuclei (19F and 7Li), suggestive of stronger and more efficient Li+–pyrazole interactions, as confirmed by the modeling of the relaxation profiles. Our study advances understanding of ion dynamics in azole-based eutectic solvents, supporting their potential use in safer battery electrolytes.
Keywords: FFC-NMR; diffusion NMR; deep eutectic solvents; lithium-ion batteries; electrolytes FFC-NMR; diffusion NMR; deep eutectic solvents; lithium-ion batteries; electrolytes
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MDPI and ACS Style

Pelegano-Titmuss, E.; Arif, M.Z.; de Araujo Lima e Souza, G.; Stallworth, P.; Zhang, Y.; Imel, A.; Zawodzinski, T.; Greenbaum, S. Nuclear Magnetic Resonance Dynamics of LiTFSI–Pyrazole Eutectic Solvents. Materials 2025, 18, 5184. https://doi.org/10.3390/ma18225184

AMA Style

Pelegano-Titmuss E, Arif MZ, de Araujo Lima e Souza G, Stallworth P, Zhang Y, Imel A, Zawodzinski T, Greenbaum S. Nuclear Magnetic Resonance Dynamics of LiTFSI–Pyrazole Eutectic Solvents. Materials. 2025; 18(22):5184. https://doi.org/10.3390/ma18225184

Chicago/Turabian Style

Pelegano-Titmuss, Emilia, Muhammad Zulqarnain Arif, Giselle de Araujo Lima e Souza, Phillip Stallworth, Yong Zhang, Adam Imel, Thomas Zawodzinski, and Steven Greenbaum. 2025. "Nuclear Magnetic Resonance Dynamics of LiTFSI–Pyrazole Eutectic Solvents" Materials 18, no. 22: 5184. https://doi.org/10.3390/ma18225184

APA Style

Pelegano-Titmuss, E., Arif, M. Z., de Araujo Lima e Souza, G., Stallworth, P., Zhang, Y., Imel, A., Zawodzinski, T., & Greenbaum, S. (2025). Nuclear Magnetic Resonance Dynamics of LiTFSI–Pyrazole Eutectic Solvents. Materials, 18(22), 5184. https://doi.org/10.3390/ma18225184

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