| Full text | |
| Author(s): |
Zanatta, Marcileia
[1]
;
Dupont, Jairton
[1]
;
Wentz, Gabriela Negruni
[1]
;
dos Santos, Francisco P.
[1]
Total Authors: 4
|
| Affiliation: | [1] Univ Fed Rio Grande do Sul, Inst Chem, Ave Bento Goncalves, BR-91501970 Porto Alegre, RS - Brazil
Total Affiliations: 1
|
| Document type: | Journal article |
| Source: | Physical Chemistry Chemical Physics; v. 20, n. 17, p. 11608-11614, MAY 7 2018. |
| Web of Science Citations: | 3 |
| Abstract | |
The role of small amounts of water in ionic liquids (ILs), namely, 1-n-butyl-2,3-dimethylimidazolium imidazolate (BMMI.lm), 2-methylimidazolate (BMMI.Melm), and pyrazolate (BMMI.Pyr), is examined using NMR spectroscopy and density functional theory (DFT) calculations. The nuclear Overhauser effect (NOE) indicates that a water molecule is trapped inside the ionic network, keeping the ion pair in contact through strong H-bonds involving the hydrogen atoms of water and the nitrogen atoms of the IL anions to give a guest@host supramolecular structure. The formation of the H2O@IL pair complex with different ILs combined with the strong hydrogen bond strength within the complex is responsible for the selective H/D exchange reactions at the imidazolium C2-Me and ketone C alpha positions. (AU) | |
| FAPESP's process: | 15/08541-6 - Nuclear Magnetic Resonance Spectroscopy: Beyond Molecular Structure Assignment. |
| Grantee: | Claudio Francisco Tormena |
| Support Opportunities: | Research Projects - Thematic Grants |