Stability of Ion Pairs of Bis(trifluoromethanesulfonyl)amide-Based Ionic Liquids in Dichloromethane

2010 ◽  
Vol 55 (4) ◽  
pp. 1588-1593 ◽  
Author(s):  
Shoichi Katsuta ◽  
Yuta Shiozawa ◽  
Kazuo Imai ◽  
Yoshihiro Kudo ◽  
Yasuyuki Takeda
Keyword(s):  
Ionic Liquids ◽  
Ion Pairs

Dynamics of Ion Locking in Doubly Polymerized Ionic Liquids

2020 ◽  
Author(s):  
Swati Arora ◽  
Julisa Rozon ◽  
Jennifer Laaser
Keyword(s):  
Dielectric Constant ◽  
Ionic Liquid ◽  
Ionic Liquids ◽  
Ion Pairs ◽  
Polymer Chains ◽  
Ion Motion ◽  
Charged Species ◽  
Broadband Dielectric Spectroscopy ◽  
Covalently Linked ◽  
Insight Into

<div>In this work, we investigate the dynamics of ion motion in “doubly-polymerized” ionic liquids (DPILs) in which both charged species of an ionic liquid are covalently linked to the same polymer chains. Broadband dielectric spectroscopy is used to characterize these materials over a broad frequency and temperature range, and their behavior is compared to that of conventional “singly-polymerized” ionic liquids (SPILs) in which only one of the charged species is attached to the polymer chains. Polymerization of the DPIL decreases the bulk ionic conductivity by four orders of magnitude relative to both SPILs. The timescales for local ionic rearrangement are similarly found to be approximately four orders of magnitude slower in the DPILs than in the SPILs, and the DPILs also have a lower static dielectric constant. These results suggest that copolymerization of the ionic monomers affects ion motion on both the bulk and the local scales, with ion pairs serving to form strong physical crosslinks between the polymer chains. This study provides quantitative insight into the energetics and timescales of ion motion that drive the phenomenon of “ion locking” currently under investigation for new classes of organic electronics.</div>

Delivery of ionizable hydrophilic drugs based on pharmaceutical formulation of ion pairs and ionic liquids

2020 ◽  
Vol 156 ◽  
pp. 203-218 ◽  
Author(s):  
Alexander Gamboa ◽  
Nina Schüßler ◽  
Eduardo Soto-Bustamante ◽  
Patricio Romero-Hasler ◽  
Lorenz Meinel ◽  
...  
Keyword(s):  
Ionic Liquids ◽  
Ion Pairs ◽  
Pharmaceutical Formulation ◽  
Hydrophilic Drugs

scholarly journals Pyr1,xTFSI Ionic Liquids (x = 1–8): A Computational Chemistry Study

2020 ◽  
Vol 10 (23) ◽  
pp. 8552
Author(s):  
Sergio Brutti
Keyword(s):  
Ionic Liquids ◽  
Physicochemical Properties ◽  
Density Functional ◽  
Ion Pairs ◽  
Molecular Size ◽  
Molecular Structures ◽  
Safety Standards ◽  
Oxidation Reduction ◽  
Reduction Stability ◽  
The Impact

Pyrrolidinium-based (Pyr) ionic liquids are a very wide family of molecular species. Pyrrolidinium cations are electrochemically stable in a large potential interval and their molecular size hinders their transport properties. The corresponding ionic liquids with trifluoromethyl sulphonyl imide anions are excellent solvents for lithium/sodium salts and have been demonstrated as electrolytes in aprotic batteries with enhanced safety standards. In this study, the analysis of the physicochemical properties of a homologous series of pyrrolidinium-based ionic liquids with general formula Pyr1,xTFSI (x = 1–8) have been tackled by first principles calculations based on the density functional theory. The molecular structures of isolated ions and ion pairs have been predicted by electronic structure calculations at B3LYP level of theory in vacuum or in simulated solvents. Thermodynamic properties have been calculated to evaluate the ion pairs dissociation and oxidation/reduction stability. This is the first systematic computational analysis of this series of molecules with a specific focus on the impact of the length of the alkyl chain on the pyrrolidinium cation on the overall physicochemical properties of the ion pairs.

Density Functional Theory Study on the Absorption of CO2 by the Ionic Liquid of 1-butyl-3-methylimidazolium Acetate

2013 ◽  
Vol 807-809 ◽  
pp. 543-548 ◽  
Author(s):  
Yan Fei Chen ◽  
Yan Hong Cui ◽  
Dong Shun Deng ◽  
Ning Ai
Keyword(s):  
Density Functional Theory ◽  
Ionic Liquid ◽  
Ionic Liquids ◽  
Density Functional ◽  
Ion Pairs ◽  
Ion Pair ◽  
Frontier Molecular Orbitals ◽  
Density Functional Theory Study ◽  
Electronic Density ◽  
Functional Theory

The absorptions of CO2on the 1-butyl-3-methylimidazolium acetate ([Bmi [Ac]) with different substituents are calculated systematically at GGA/PW91 level. Three hydrogen bonds are formed between [A and cations of 1-n-[Bmi [A ([NBmi+) and 1-tert-[Bmi [A ([TBmi+). The interaction between CO2and the [NBmi [A by a C-O bond is much weaker than that with the [TBmi [A by forming a O...O...C...C four member-ring. The chemisorption of CO2on the ion pairs of [NBmi [A is much weaker than that on the [TBmi [A, resulted from the absorption energies analysis. The frontier molecular orbitals shows the electronic density overlap between absorbed CO2and the [A in CO2-[NBmi [A is much weaker than that in [TBmi [A. Therefore, the chemisorption of CO2on the ion pair of [NBmi [A is much weaker than that on the [TBmi [A. The ionic liquids based [NBmi+can be used repetitively, and the adsorbed CO2would be easier desorbed.

Liquids intermediate between “molecular” and “ionic” liquids: Liquid Ion Pairs?

2007 ◽  
pp. 3817 ◽  
Author(s):  
Kevin J. Fraser ◽  
Ekaterina I. Izgorodina ◽  
Maria Forsyth ◽  
Janet L. Scott ◽  
Douglas R. MacFarlane
Keyword(s):  
Ionic Liquids ◽  
Ion Pairs

Equilibrium of Contact and Solvent-Separated Ion Pairs in Mixtures of Protic Ionic Liquids and Molecular Solvents Controlled by Polarity

2013 ◽  
Vol 52 (47) ◽  
pp. 12439-12442 ◽  
Author(s):  
Koichi Fumino ◽  
Peter Stange ◽  
Verlaine Fossog ◽  
Rolf Hempelmann ◽  
Ralf Ludwig
Keyword(s):  
Ionic Liquids ◽  
Ion Pairs ◽  
Protic Ionic Liquids ◽  
Molecular Solvents

THEORETICAL STUDY ON INTERACTION BETWEEN IONIC LIQUIDS AND AROMATIC SULFUR COMPOUNDS

2011 ◽  
Vol 10 (01) ◽  
pp. 31-40 ◽  
Author(s):  
YI NIE ◽  
XIANGAI YUAN
Keyword(s):  
Hydrogen Bonding ◽  
Ionic Liquids ◽  
Density Functional ◽  
Sulfur Compound ◽  
Ion Pairs ◽  
Benzene Molecule ◽  
Sulfur Compounds ◽  
Functional Theory ◽  
Hydrogen Bonding Interactions ◽  
Bonding Interaction

It is important to understand how ionic liquids interact with aromatic sulfur compounds in view of ionic liquids application in desulfurization from fuels. Ion pairs of N, N-dialkylimidazolium dialkylphosphate ionic liquids were optimized at the Becke3LYP level of density functional theory. The most stable geometries were obtained. The stable ion pairs indicate there exist hydrogen bonding interactions between them. The calculated interaction energies of ion pairs were found to increase in magnitude with decreasing alkyl chain length, and with decreasing anionic radius. Furthermore, the interactions between the IL and aromatic sulfur compound, and benzene molecule were investigated. The results indicate that there exist hydrogen bonds between them. The calculated interaction energy between IL and sulfur compound is larger than that between IL and benzene. The aromatic ring π - π interaction and hydrogen bonding interaction may be the dominant factors to influence the trend of interaction between ILs and aromatic sulfur compounds.

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