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 (BMIM) cation could be performed by including the measured RDCs as restraints in time-averaged molecular dynamics.

Automated summary

An acrylonitrile/dimethylacrylamide cross-linked polymer can be swollen in different imidazolium ionic liquids, allowing for the measurement of residual dipolar couplings by mechanically compressing the polymer gels inside an NMR tube. Conformational analysis of the 1-methyl-3-butyl-imidazolium (BMIM) cation can be performed by using the measured RDCs as restraints in time-averaged molecular dynamics.