Controlling the Subtle Energy Balance in Protic Ionic Liquids: Dispersion Forces Compete with Hydrogen Bonds

被引:78
|
作者
Fumino, Koichi [1 ]
Fossog, Verlaine [3 ]
Stange, Peter [1 ]
Paschek, Dietmar [1 ,2 ]
Hempelmann, Rolf [3 ]
Ludwig, Ralf [1 ,2 ]
机构
[1] Univ Rostock, Inst Chem, Abt Phys Chem, D-18059 Rostock, Germany
[2] Univ Rostock eV, Leibniz Inst Katalyse, D-18059 Rostock, Germany
[3] Univ Saarland, D-66123 Saarbrucken, Germany
关键词
DFT calculations; dispersion forces; FIR spectroscopy; hydrogen bonding; ionic liquids; INITIO; SALTS;
D O I
10.1002/anie.201411509
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
The properties of ionic liquids are determined by the energy-balance between Coulomb-interaction, hydrogen-bonding, and dispersion forces. Out of a set of protic ionic liquids (PILs), including trialkylammonium cations and methylsulfonate and triflate anions we could detect the transfer from hydrogen-bonding to dispersion-dominated interaction between cation and anion in the PIL [(C6H13)(3)NH][CF3SO3]. The characteristic vibrational features for both ion-pair species can be detected and assigned in the far-infrared spectra. Our approach gives direct access to the relative strength of hydrogen-bonding and dispersion forces in a Coulomb-dominated system. Dispersion-corrected density functional theory (DFT) calculations support the experimental findings. The dispersion forces could be quantified to contribute about 2.3kJmol(-1) per additional methylene group in the alkyl chains of the ammonium cation.
引用
收藏
页码:2792 / 2795
页数:4
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