Jinks, MA orcid.org/0000-0002-4043-1185, Howard, M, Rizzi, F et al. (3 more authors) (2022) Direct Detection of Hydrogen Bonds in Supramolecular Systems Using ¹H–¹⁵N Heteronuclear Multiple Quantum Coherence Spectroscopy. Journal of the American Chemical Society, 144 (50). pp. 23127-23133. ISSN 0002-7863
Abstract
Hydrogen-bonded supramolecular systems are usually characterized in solution through analysis of NMR data such as complexation-induced shifts and nuclear Overhauser effects (nOe). Routine direct detection of hydrogen bonding particularly in multicomponent mixtures, even with the aid of 2D NMR experiments for full assignment, is more challenging. We describe an elementary rapid 1H–15N HMQC NMR experiment which addresses these challenges without the need for complex pulse sequences. Under readily accessible conditions (243/263 K, 50 mM solutions) and natural 15N abundance, unambiguous assignment of 15N resonances facilitates direct detection of intra- and intermolecular hydrogen bonds in mechanically interlocked structures and quadruply hydrogen-bonded dimers─of dialkylaminoureidopyrimidinones, ureidopyrimidinones, and diamidonaphthyridines─in single or multicomponent mixtures to establish tautomeric configuration, conformation, and, to resolve self-sorted speciation.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2022 The Authors. Published by American Chemical Society. This is an open access article under the terms of the Creative Commons Attribution License (CC-BY 4.0), which permits unrestricted use, distribution and reproduction in any medium, provided the original work is properly cited. |
Dates: |
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Institution: | The University of Leeds |
Academic Units: | The University of Leeds > Faculty of Engineering & Physical Sciences (Leeds) > School of Chemistry (Leeds) > Organic Chemistry (Leeds) The University of Leeds > Faculty of Engineering & Physical Sciences (Leeds) > School of Chemistry (Leeds) > Physical Chemistry (Leeds) |
Depositing User: | Symplectic Publications |
Date Deposited: | 21 Dec 2022 10:52 |
Last Modified: | 21 Dec 2022 10:52 |
Published Version: | http://dx.doi.org/10.1021/jacs.2c10742 |
Status: | Published |
Publisher: | American Chemical Society |
Identification Number: | 10.1021/jacs.2c10742 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:194386 |