Residual dipolar couplings as a tool for structural analysis of ionic liquids

An acrylonitrile/dimethylacrylamide cross-linked polymer could be swollen in different imidazolium ionic liquids. Mechanical compression of the obtained polymer gels inside an NMR tube allowed the measurement of residual dipolar couplings. Conformational analysis of the 1-methyl-3-butyl-imidazolium...

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Bibliographic Details
Published in:Chemical communications (Cambridge, England) England), 2023-04, Vol.59 (32), p.486-489
Main Authors: de Melo, Higor D. F, Carvalho, Daiane S, Hallwass, Fernando, Sternberg, Ulrich, Navarro-Vázquez, Armando
Format: Article
Language:English
Subjects:
Conformational analysis
Couplings
Ionic liquids
Molecular dynamics
NMR
Nuclear magnetic resonance
Polymer gels
Polymers
Structural analysis
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Summary:An acrylonitrile/dimethylacrylamide cross-linked polymer could be swollen in different imidazolium ionic liquids. Mechanical compression of the obtained polymer gels inside an NMR tube allowed the measurement of residual dipolar couplings. Conformational analysis of the 1-methyl-3-butyl-imidazolium (BMIM) cation could be performed by including the measured RDCs as restraints in time-averaged molecular dynamics. Swelling of an acrylonitrile/ N-N -dimethylacrylamide copolymer in ionic liquids provides residual dipolar couplings which are applied to conformational analysis of the bulk ionic liquid.
ISSN:1359-7345
1364-548X
DOI:10.1039/d3cc00929g