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. 2021 Sep 1;6(36):23293-23299.
doi: 10.1021/acsomega.1c03017. eCollection 2021 Sep 14.

Effect of Bulky Anion around the Dication on the Electronic Structure and Normal Frequencies in 1,3-Bis(3-methylimidazolium-1-yl)propane Bis(trifluoromethanesulfonyl)imide Ionic Liquid

Nilesh R Dhumal  1 , Kyung Seol  1 , Dmitry Isaev  1 , Michelle Helminen  1 , Brooke Williams  1 , Sherly Latortue  1
Affiliations

Effect of Bulky Anion around the Dication on the Electronic Structure and Normal Frequencies in 1,3-Bis(3-methylimidazolium-1-yl)propane Bis(trifluoromethanesulfonyl)imide Ionic Liquid

Nilesh R Dhumal et al. ACS Omega. .

Abstract

A manifestation of hydrogen bonding between the dication and anions attributed to their relative position of the anions around the cation can influence both the conformational equilibrium and the physical properties of ionic liquids. With this view, we studied the electronic structure and normal frequencies using density functional theory calculations to analyze the hydrogen-bonding interactions in dicationic ionic liquids. The conformers are distinguished based on the hydrogen-bonding sites of the cation and anion. The weak hydrogen bonding between the dication and anions in dication ionic liquids can lead to greater conformational equilibrium compared to the monocation system. Consequences of these interactions for the vibrational spectrum are analyzed to provide an insight into the conformational equilibrium in dicationic ionic liquids at the molecular level.

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Conflict of interest statement

The authors declare no competing financial interest.

Figures

Figure 1
Figure 1
Optimized geometries of cation and anion conformers.
Figure 2
Figure 2
Optimized geometries of C1–C6 conformers.
Figure 3
Figure 3
Optimized geometries of C7–C10 conformers.
See this image and copyright information in PMC

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