Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 123, Issue 1, Pages 293-300Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpca.8b10906
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Funding
- Russian Science Foundation [16-13-10371]
- Russian Foundation for Basic Research
- government of the region of the Russian Federation [18-43-370009]
- Russian Science Foundation [16-13-10371] Funding Source: Russian Science Foundation
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The results of structural analysis and cation-anion interactions of 10 ion pairs and their relevance for the physicochemical properties of triethylammonium-based protic ionic liquids are reported. The calculations were mainly performed by dispersion corrected density functional theory method (B3LYP-GD3). It is shown that the dispersion correction is important in the evaluation of the interaction energies of these compounds. The role of anions in the formation of ion pairs and hydrogen-bonded structure are analyzed. To obtain a quantitative measure of the strength of H-bonds, the Bader's theory of atoms in molecule (AIM) was applied. The correlations between hydrogen bond lengths, their energies, and electron-topological parameters at the H center dot center dot center dot O bond critical point are presented.
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