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

Higor D F de Melo Daiane S Carvalho Fernando Hallwass Ulrich Sternberg Armando Navarro-Vázquez

Published in: Chemical communications (Cambridge, England) (2023)

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.

Keyphrases

ionic liquid
molecular dynamics
density functional theory
room temperature
magnetic resonance
high resolution
solid state
molecular dynamics simulations