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Probing intermolecular interactions in a diethylcarbamazine citrate salt by fast MAS 1 H solid-state NMR spectroscopy and GIPAW calculations
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Venâncio, Tiago, Oliveira, Lyege Magalhaes, Ellena, Javier, Boechat, Nubia and Brown, Steven P. (2017) Probing intermolecular interactions in a diethylcarbamazine citrate salt by fast MAS 1 H solid-state NMR spectroscopy and GIPAW calculations. Solid State Nuclear Magnetic Resonance, 87 . pp. 73-79. doi:10.1016/j.ssnmr.2017.02.006 ISSN 0926-2040.
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Official URL: http://dx.doi.org/10.1016/j.ssnmr.2017.02.006
Abstract
Fast magic-angle spinning (MAS) NMR is used to probe intermolecular interactions in a diethylcarbamazine salt, that is widely used as a treatment against adult worms of Wuchereria bancrofti which cause a common disease in tropical countries named filariasis. Specifically, a dihydrogen citrate salt that has improved thermal stability and solubility as compared to the free form is studied. One-dimensional 1H, 13C and 15N and two-dimensional 1H-13C and 14N-1H heteronuclear correlation NMR experiments under moderate and fast MAS together with GIPAW (CASTEP) calculations enable the assignment of the 1H, 13C and 14N/15N resonances. A two-dimensional 1H-1H double-quantum (DQ) –single-quantum (SQ) MAS spectrum recorded with BaBa recoupling at 60 kHz MAS identifies specific proton-proton proximities associated with citrate-citrate and citrate-diethylcarbamazine intermolecular interactions.
Item Type: | Journal Article | |||||||||
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Subjects: | Q Science > QD Chemistry R Medicine > RC Internal medicine |
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Divisions: | Faculty of Science, Engineering and Medicine > Science > Physics | |||||||||
Library of Congress Subject Headings (LCSH): | Filariasis -- Treatment, Citrates -- Analysis, Nuclear magnetic resonance | |||||||||
Journal or Publication Title: | Solid State Nuclear Magnetic Resonance | |||||||||
Publisher: | Academic Press | |||||||||
ISSN: | 0926-2040 | |||||||||
Official Date: | October 2017 | |||||||||
Dates: |
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Volume: | 87 | |||||||||
Page Range: | pp. 73-79 | |||||||||
DOI: | 10.1016/j.ssnmr.2017.02.006 | |||||||||
Status: | Peer Reviewed | |||||||||
Publication Status: | Published | |||||||||
Access rights to Published version: | Open Access (Creative Commons) | |||||||||
Date of first compliant deposit: | 17 March 2017 | |||||||||
Date of first compliant Open Access: | 2 October 2018 | |||||||||
RIOXX Funder/Project Grant: |
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