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5-amino-2-methylpyridinium hydrogen fumarate : an XRD and NMR crystallography analysis
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Corlett, Emily K., Blade, Helen, Hughes, Leslie P., Sidebottom, Philip J., Walker, David, Walton, Richard I. and Brown, Steven P. (2020) 5-amino-2-methylpyridinium hydrogen fumarate : an XRD and NMR crystallography analysis. Magnetic Resonance in Chemistry, 58 (11). pp. 1026-1035. doi:10.1002/mrc.5021
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WRAP-5-amino-methylpyridinium-hydrogen-fumarate-Walton-2020.pdf - Accepted Version - Requires a PDF viewer. Download (1485Kb) | Preview |
Official URL: https://doi.org/10.1002/mrc.5021
Abstract
Single‐crystal X‐ray diffraction structures of the 5‐amino‐2‐methylpyridinium hydrogen fumarate salt have been solved at 150 and 300 K (CCDC 1952142 and 1952143). A base‐acid‐base‐acid ring is formed through pyridinium‐carboxylate and amine‐carboxylate hydrogen bonds that hold together chains formed from hydrogen‐bonded hydrogen fumarate ions. 1H and 13C chemical shifts as well as 14N shifts that additionally depend on the quadrupolar interaction are determined by experimental magic‐angle spinning (MAS) solid‐state nuclear magnetic resonance (NMR) and gauge‐including projector augmented wave (GIPAW) calculation. Two‐dimensional homonuclear 1H‐1H double‐quantum (DQ) MAS and heteronuclear 1H‐13C and 14N‐1H spectra are presented. Only small differences of up to 0.1 ppm and 0.6 ppm for 1H and 13C are observed between GIPAW calculations starting with the two structures solved at 150 and 300 K (after geometry optimisation of atomic positions, but not unit cell parameters). A comparison of GIPAW calculated 1H chemical shifts for isolated molecules and the full crystal structures is indicative of hydrogen bonding strength.
| Item Type: | Journal Article | |||||||||
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| Subjects: | Q Science > QD Chemistry Q Science > QH Natural history Q Science > QP Physiology T Technology > TA Engineering (General). Civil engineering (General) |
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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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| Library of Congress Subject Headings (LCSH): | X-ray diffraction imaging , Nuclear magnetic resonance spectroscopy, Crystallography | |||||||||
| Journal or Publication Title: | Magnetic Resonance in Chemistry | |||||||||
| Publisher: | John Wiley & Sons Ltd. | |||||||||
| ISSN: | 0749-1581 | |||||||||
| Official Date: | November 2020 | |||||||||
| Dates: |
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| Volume: | 58 | |||||||||
| Number: | 11 | |||||||||
| Page Range: | pp. 1026-1035 | |||||||||
| DOI: | 10.1002/mrc.5021 | |||||||||
| Status: | Peer Reviewed | |||||||||
| Publication Status: | Published | |||||||||
| Reuse Statement (publisher, data, author rights): | "This is the peer reviewed version of the following article: Corlett, EK, Blade, H, Hughes, LP, et al. 5‐amino‐2‐methylpyridinium hydrogen fumarate: an XRD and NMR crystallography analysis. Magn Reson Chem. 2020., which has been published in final form at https://doi.org/10.1002/mrc.5021. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Use of Self-Archived Versions." | |||||||||
| Access rights to Published version: | Restricted or Subscription Access | |||||||||
| RIOXX Funder/Project Grant: |
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