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

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

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

Affiliation

de Melo HDF; 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.
Carvalho DS; 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.
Hallwass F; 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.
Sternberg U; Research Partner of Karlsruhe Institute of Technology (KIT), Karslruhe, Germany.
Navarro-Vázquez A; COSMOS-Software, Jena, Germany.

Chem Commun (Camb) ; 59(32): 4806-4809, 2023 Apr 18.

Article in En | MEDLINE | ID: mdl-37005909

ABSTRACT

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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Full text: 1 Collection: 01-internacional Database: MEDLINE Language: En Journal: Chem Commun (Camb) Journal subject: QUIMICA Year: 2023 Document type: Article Affiliation country: Brazil

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