Data for The use of variable temperature 13C solid‐state MAS NMR and GIPAW DFT calculations to explore the dynamics of diethylcarbamazine citrate

This compound has been used as the first option drug for the treatment of filariasis, a disease endemic in tropical countries and caused by adult worms of Wuchereria bancrofti, which is transmitted by mosquitoes.

We firstly present 2D 13C‐1H dipolar‐coupling mediated heteronuclear correlation spectra recorded at moderate spinning frequency, to explore the intermolecular interaction between DEC and citrate molecules. Secondly, we investigate the dynamic behaviour of (DEC)+(citrate)‐ by varying the temperature and correlating the experimental MAS NMR results with DFT GIPAW calculations that consider two (DEC)+ conformers (in a 70:30 ratio) for crystal structures determined at 293 and 235 K. Solid‐state NMR provides insights on slow exchange dynamics revealing conformational changes involving particularly the diethylcarbamazine ethyl groups.<br><br>The names of all raw data files from the solid-state NMR measurements and different calculations are presented: 1.Raw files for the solid-state NMR experiments as recorded by Tiago Venâncio. 2.For the calculations, the initial CIF file, the CIF file after geometry optimization and the magres-file for the full crystal structure.