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Data for Probing intermolecular interactions in a diethylcarbamazine citrate salt by fast MAS 1H 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) Data for Probing intermolecular interactions in a diethylcarbamazine citrate salt by fast MAS 1H solid-state NMR spectroscopy and GIPAW calculations. [Dataset]
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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: | Dataset | |||||||||
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| Subjects: | Q Science > QD Chemistry R Medicine > RC Internal medicine |
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| Divisions: | Faculty of Science > Physics | |||||||||
| Type of Data: | NMR data | |||||||||
| Library of Congress Subject Headings (LCSH): | Filariasis -- Treatment, Citrates -- Analysis, Nuclear magnetic resonance | |||||||||
| Publisher: | Department of Physics, University of Warwick | |||||||||
| Official Date: | 16 March 2017 | |||||||||
| Dates: |
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| Status: | Not Peer Reviewed | |||||||||
| Publication Status: | Published | |||||||||
| Media of Output: | ASED, MAGRES, PAR, TXT and XML files | |||||||||
| Access rights to Published version: | Open Access | |||||||||
| Description: | 1. Raw files for the solid-state NMR experiments as recorded by Tiago Venâncio. Figure 1a: 13C CP MAS (5 kHz, 500 MHz): 13C_CPMAS_Fig1a (recorded on 07.11.2016) Figure 1b: 1H single pulse (60 kHz, 600 MHz): 1H_singlepulse_Fig1b (recorded on 28.05.2016) Figure 1c: 15N CP MAS (5 kHz, 500 MHz): 15N_CPMAS_Fig1c (recorded on 26.11.2016) Figure 2a: 1H-1H-DQ-SQ_BABA (60 kHz, 600 MHz): DQ-SQ_BABA_Fig2a (recorded on 28.05.2016) Figures 2b, 3: 1H-13C HETCOR (12.5 kHz, 500 MHz, p15 = 200 µs): 1H-13C-HETCOR_Figs2b_3 (recorded on 02.05.2016) Figure 2c: 14N-1H-HMQC (60 kHz, 600 MHz, l6=4): 14N-1H_HMQC_Fig2c (recorded on 28.05.2016) 2. For the calculations, the initial CIF file, the CIF file after geometry optimization and the magres-file for the full crystal structure. All calculations were run by Tiago Venâncio. original_DECCIT_PXRD.cif (as determined by single-crystal X-ray diffraction) DECCIT-conformer1_PXRD.cif (as determined by single-crystal X-ray diffraction) DECCIT-conformer1_NMR_opt.cif |
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