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Intermolecular hydrogen bonds in water@IL supramolecular complexes

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Abstract

The role of small amounts of water in ionic liquids (ILs), namely, 1-n-butyl-2,3-dimethylimidazolium imidazolate (BMMI·Im), 2-methylimidazolate (BMMI·MeIm), and pyrazolate (BMMI·Pyr), is examined using NMR spectroscopy and density functional theory (DFT) calculations. The nuclear Overhauser effect (NOE) indicates that a water molecule is trapped inside the ionic network, keeping the ion pair in contact through strong H-bonds involving the hydrogen atoms of water and the nitrogen atoms of the IL anions to give a guest@host supramolecular structure. The formation of the H2O@IL pair complex with different ILs combined with the strong hydrogen bond strength within the complex is responsible for the selective H/D exchange reactions at the imidazolium C2-Me and ketone Cα positions.

Graphical abstract: Intermolecular hydrogen bonds in water@IL supramolecular complexes

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Publication details

The article was received on 04 Jan 2018, accepted on 04 Apr 2018 and first published on 04 Apr 2018


Article type: Paper
DOI: 10.1039/C8CP00066B
Citation: Phys. Chem. Chem. Phys., 2018, Advance Article
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    Intermolecular hydrogen bonds in water@IL supramolecular complexes

    M. Zanatta, J. Dupont, G. N. Wentz and F. P. dos Santos, Phys. Chem. Chem. Phys., 2018, Advance Article , DOI: 10.1039/C8CP00066B

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