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Article

Computational NMR Spectroscopy of Ionic Liquids: [C4C1im]Cl/Water Mixtures

1
CNR Institute on Membrane Technology, Unit of Padova, Via Marzolo 1, 35131 Padova, Italy
2
Department of Chemical Sciences, University of Padova, Via Marzolo 1, 35131 Padova, Italy
Academic Editor: Enrico Bodo
Molecules 2020, 25(9), 2085; https://doi.org/10.3390/molecules25092085
Received: 14 April 2020 / Revised: 27 April 2020 / Accepted: 28 April 2020 / Published: 29 April 2020
(This article belongs to the Special Issue Theoretical Computational Description of Ionic Liquids)
In this work, I have analyzed the structure of binary mixtures of 1-butyl-3-methylimidazolium chloride ionic liquid, [C4C1im]Cl, and water, using computational NMR spectroscopy. The structure of the complex fluid phase, where the ionic and hydrophobic nature of ionic liquids is further complicated by the addition of water, is first generated by classical Molecular Dynamics (MD) and then validated by calculating the NMR properties with DFT at the ONIOM(B3LYP/cc-pVTZ//B3LYP/3-21G) on clusters extracted during the MD trajectories. Three ionic liquid/water mixtures have been considered with the [C4C1im]Cl mole fraction of 1.00, 0.50, and 0.01, that is the pure ionic liquid [C4C1im]Cl, the equimolar [C4C1im]Cl/water mixture, and a diluted solution of [C4C1im]Cl in water. A good agreement is obtained with published experimental data that, at the same time, validates the structural features obtained from the MD and the force field used, and provides an example of the power of NMR spectroscopy applied to complex fluid phases. View Full-Text
Keywords: ionic liquids; mixtures; NMR; molecular dynamics simulations; density functional theory ionic liquids; mixtures; NMR; molecular dynamics simulations; density functional theory
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MDPI and ACS Style

Saielli, G. Computational NMR Spectroscopy of Ionic Liquids: [C4C1im]Cl/Water Mixtures. Molecules 2020, 25, 2085. https://doi.org/10.3390/molecules25092085

AMA Style

Saielli G. Computational NMR Spectroscopy of Ionic Liquids: [C4C1im]Cl/Water Mixtures. Molecules. 2020; 25(9):2085. https://doi.org/10.3390/molecules25092085

Chicago/Turabian Style

Saielli, Giacomo. 2020. "Computational NMR Spectroscopy of Ionic Liquids: [C4C1im]Cl/Water Mixtures" Molecules 25, no. 9: 2085. https://doi.org/10.3390/molecules25092085

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