Residual dipolar couplings as a tool for structural analysis of ionic liquids†
Higor D. F.
de Melo, 
a
Daiane S.
Carvalho,
a
Fernando
Hallwass,
a
Ulrich
Sternberg
bc
and
Armando
Navarro-Vázquez
*a
a
Daiane S.
Carvalho,
a
Fernando
Hallwass,
a
Ulrich
Sternberg
bc
and
Armando
Navarro-Vázquez
*a
Abstract
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.
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