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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 Tiago Venâncio (3138750) Lyege Magalhaes Oliveira (24882574) Javier Ellena (1403443) Nubia Boechat (6277778) Steven P. Brown (1296819) Filariasis -- Treatment Citrates -- Analysis Nuclear magnetic resonance Migrated from ePrints 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.<br><br>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 DECCIT-conformer1_NMR.magres 2017-03-16T00:00:00Z Dataset Dataset 10.82444/warw.33736162.v1 https://figshare.com/articles/dataset/Data_for_Probing_intermolecular_interactions_in_a_diethylcarbamazine_citrate_salt_by_fast_MAS_1H_solid-state_NMR_spectroscopy_and_GIPAW_calculations/33736162 CC BY 4.0