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

doi:10.1039/d3cc00929g

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

Chem Commun (Camb). 2023 Apr 18;59(32):4806-4809. doi: 10.1039/d3cc00929g.

Authors

Higor D F de Melo¹, Daiane S Carvalho¹, Fernando Hallwass¹, Ulrich Sternberg^{2

3}, Armando Navarro-Vázquez¹

Affiliations

¹ Departamento de Química Fundamental, Centro de Ciências Exatas e da Natureza (CCEN), Universidade Federal de Pernambuco, Avenida Jornalista Fernandes s/n. Cidade Universitária, Recife, Pernambuco 50740-560, Brazil.
² Research Partner of Karlsruhe Institute of Technology (KIT), Karslruhe, Germany.
³ COSMOS-Software, Jena, Germany.

PMID: 37005909
DOI: 10.1039/d3cc00929g

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.