Ionic liquids for CO2 capture: physical vs. chemical absorption
| Full text | |
| Author(s): |
Venancio, Tiago
[1, 2]
;
Oliveira, Lyege Magalhaes
[2]
;
Pawlak, Tomasz
[1, 3]
;
Ellena, Javier
[4]
;
Boechat, Nubia
[5]
;
Brown, Steven P.
[1]
Total Authors: 6
|
| Affiliation: | [1] Univ Warwick, Dept Phys, Coventry, W Midlands - England
[2] Univ Fed Sao Carlos, Dept Quim, Rodovia Washington Luis, Km 235, BR-13565905 Sao Carlos, SP - Brazil
[3] Polish Acad Sci, Ctr Mol & Macromol Studies, Lodz - Poland
[4] Univ Sao Paulo, Inst Fis Sao Carlos, Sao Carlos, SP - Brazil
[5] Fundacao Oswaldo Cruz FioCruz, Inst Tecnol Farmacos FarManguinhos, Rio De Janeiro, RJ - Brazil
Total Affiliations: 5
|
| Document type: | Journal article |
| Source: | Magnetic Resonance in Chemistry; v. 57, n. 5, p. 200-210, MAY 2019. |
| Web of Science Citations: | 1 |
| Abstract | |
Experimental 13C solid-state magic-angle spinning (MAS) Nuclear Magnetic Resonance (NMR) as well as Density-Functional Theory (DFT) gauge-including projector augmented wave (GIPAW) calculations were used to probe disorder and local mobility in diethylcarbamazine citrate, (DEC)+(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 behavior 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 DEC ethyl groups. (AU) | |
| FAPESP's process: | 15/21708-7 - Characterization of supramolecular complexes of pharmaceutical solids by solid state NMR and computational approaches |
| Grantee: | Tiago Venancio |
| Support type: | Scholarships abroad - Research |
| FAPESP's process: | 09/13860-2 - Application of solid state nuclear magnetic resonance and chemometric tools to the characterization of polimorphism in drugs |
| Grantee: | Tiago Venancio |
| Support type: | Regular Research Grants |