| Title |
Computational NMR study of ion pairing of 1‑decyl-3-methyl-imidazolium chloride in molecular solvents / |
| Authors |
Lengvinaitė, Dovilė ; Klimavičius, Vytautas ; Balevičius, Vytautas ; Aidas, Kęstutis |
| DOI |
10.1021/acs.jpcb.0c07450 |
| Full Text |
|
| Is Part of |
The journal of physical chemistry B.. Washington : American Chemical Society. 2020, vol. 124, no. 47, p. 10776-10786.. ISSN 1520-6106. eISSN 1520-5207 |
| Keywords [eng] |
solvents ; anions ; cations ; molecules ; ions |
| Abstract [eng] |
Computational NMR Study of Ion Pairing of 1‑Decyl-3-methyl-imidazolium Chloride in Molecular SolventsDovilėLengvinaitė, Vytautas Klimavičius, Vytautas Balevicius, and Kęstutis Aidas*Cite This:J.Phys.Chem.B2020, 124, 10776−10786Read OnlineACCESSMetrics & MoreArticle RecommendationsABSTRACT:The1H NMR spectra of 10−5mole fraction solutionsof 1-decyl-3-methyl-imidazolium chloride ionic liquid in water,acetonitrile, and dichloromethane have been measured. The chemicalshift of the proton at position 2 in the imidazolium ring of 1-decyl-3-methyl-imidazolium (H2) is rather different for all three samples,reflecting the shifting equilibrium between the contact pairs and freefully solvated ions. Classical molecular dynamics simulations of the 1-decyl-3-methyl-imidazolium chloride contact ion pair as well as offree ions in water, acetonitrile, and dichloromethane have beenconducted, and the quantum mechanics/molecular mechanicsmethods have been applied to predict NMR chemical shifts for theH2 proton. The chemical shift of the H2 proton was found to beprimarily modulated by hydrogen bonding with the chloride anion, while the influence of the solventsthough differing in polarityand capabilities for hydrogen bondingis less important. By comparing experimental and computational results, we deduce thatcomplete disruption of the ionic liquid into free ions takes place in an aqueous solution. Around 23% of contact ion pairs were foundto persist in acetonitrile. Ion-pair breaking into free ions was predicted not to occur in dichloromethane. |
| Published |
Washington : American Chemical Society |
| Type |
Journal article |
| Language |
English |
| Publication date |
2020 |
| CC license |
|
