期刊
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
卷 53, 期 47, 页码 12817-12821出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/anie.201408151
关键词
contact ion pairs; density functional calculations; ionic liquids; molecular dynamics; NMR spectroscopy
资金
- CNPq
- CAPES
- FAPERGS
1-n-Butyl-2,3-dimethylimidazolium (BMMI) ionic liquids (ILs) associated with different anions undergo H/D exchange preferentially at 2-Me group of the imidazolium in deuterated solvents. This process is mainly related to the existence of ion pairs rather than the anion basicity. The H/D exchange occurs in solvents (CDCl3 and MeCN for instance) in which intimate contact ion pairs are present and the anion possesses a labile Hin its structure, such as hydrogen carbonate and prolinate. In D2O, separated ion pairs are formed and the H/D exchange does not occur. A plausible catalytic cycle is that the IL behaves as a neutral base in the course of all H/D exchange processes. NMR experiments, density functional calculations, and molecular dynamics simulations corroborate these hypotheses.
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