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Data for Revealing intermolecular hydrogen bonding structure and dynamics in a deep eutectic pharmaceutical by magic-angle spinning NMR spectroscopy
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Mann, Sarah K., Pham, Tran N., McQueen, Lisa L., Lewandowski, Józef R. and Brown, Steven P. (2020) Data for Revealing intermolecular hydrogen bonding structure and dynamics in a deep eutectic pharmaceutical by magic-angle spinning NMR spectroscopy. [Dataset]
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Abstract
Liquid forms of pharmaceuticals (ionic liquids and deep eutectic solvents) offer a number of potential advantages over solid-state drugs; a key question is the role of intermolecular hydrogen bonding interactions in enabling membrane transport. Characterisation is challenging since high sample viscosities, typical of liquid pharmaceutical formulations, hamper the use of conventional solution NMR at ambient temperature. Here, we report the application of magic-angle spinning (MAS) NMR spectroscopy to the deep eutectic pharmaceutical, lidocaine ibuprofen. Using variable temperature MAS NMR, the neat system, at a fixed molar ratio, can be studied over a wide range of temperatures, characterized by changing mobility, using a single experimental setup. Specific intermolecular hydrogen bonding interactions are identified by two-dimensional 1H-1H NOESY and ROESY MAS NMR experiments. Hydrogen-bonding dynamics are quantitatively determined by following the chemical exchange process between the labile protons by means of line-width analysis of variable temperature 1H MAS NMR spectra.
Item Type: | Dataset | |||||||||||||||||||||||||||
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Subjects: | Q Science > QD Chemistry Q Science > QP Physiology T Technology > TN Mining engineering. Metallurgy |
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Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry Faculty of Science, Engineering and Medicine > Science > Physics |
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Type of Data: | Experimental data | |||||||||||||||||||||||||||
Library of Congress Subject Headings (LCSH): | Nuclear magnetic resonance spectroscopy, Eutectics, Ionic solutions, Hydrogen bonding | |||||||||||||||||||||||||||
Publisher: | University of Warwick, Department of Physics | |||||||||||||||||||||||||||
Official Date: | 17 January 2020 | |||||||||||||||||||||||||||
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Status: | Not Peer Reviewed | |||||||||||||||||||||||||||
Publication Status: | Published | |||||||||||||||||||||||||||
Media of Output (format): | .xlsx .txt .ased .temp .array .protocol .997 .998 .999 .info .par .png | |||||||||||||||||||||||||||
Access rights to Published version: | Open Access (Creative Commons) | |||||||||||||||||||||||||||
Copyright Holders: | University of Warwick | |||||||||||||||||||||||||||
Description: | Raw data files from the MAS NMR measurements relating to Figures in the corresponding publication. |
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Date of first compliant deposit: | 17 January 2020 | |||||||||||||||||||||||||||
Date of first compliant Open Access: | 17 January 2020 | |||||||||||||||||||||||||||
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