Robustness of the Hydrogen Bond and Ion Pair Dynamics in Ionic Liquids to Different Parameters from the Reactive Flux Method

2019 ◽  
Vol 65 (3) ◽  
pp. 1146-1158 ◽  
Author(s):  
Sascha Gehrke ◽  
Barbara Kirchner
Keyword(s):  
Hydrogen Bond ◽  
Ionic Liquids ◽  
Ion Pair ◽  
Flux Method ◽  
Reactive Flux

Synthesis and properties of ionic liquids based on 1-methyl-3-(2-phenethyl)imidazolium

2009 ◽  
Vol 87 (11) ◽  
pp. 1650-1655 ◽  
Author(s):  
Hossein Fakhraian ◽  
Azam Gorgi-douze
Keyword(s):  
Electrical Conductivity ◽  
Hydrogen Bond ◽  
Ionic Liquids ◽  
Bond Formation ◽  
Ion Pair ◽  
High Electrical Conductivity ◽  
Imidazolium Cation ◽  
Hydrogen Bond Formation ◽  
X Ray ◽  
Exchange Processes

The synthesis and properties of three ionic liquids based on 1-methyl-3-(2-phenethyl)imidazolium cation ([MPIm]) and the chloride, tetrafluoroborate, and hexafluorophosphate anions have been investigated. The proposed quaternization and anion exchange processes afforded quantitative amounts of the three ionic liquids, and very pure [MPIm][BF4] and [MPIm][PF6] were obtained after recrystallization from ethanol. [MPIm][BF4] showed low melting point and high electrical conductivity. These ionic liquids (immiscible with diethyl ether but miscible with water and DMSO) absorb air moisture, increasing their mass and decreasing their viscosity. The results of NMR spectroscopy (1H, 13C, and 19F) and X-ray structure determination confirm the possibility of ion-pair and hydrogen-bond formation in [MPIm][BF4].

scholarly journals Measurement of the hydrogen bond acceptance of ionic liquids and green solvents by the 19F solvatomagnetic comparison method

2021 ◽  
Author(s):  
Christian Laurence ◽  
Sergui Mansour ◽  
Daniela Vuluga ◽  
Julien Legros
Keyword(s):  
Hydrogen Bond ◽  
Ionic Liquids ◽  
Comparison Method ◽  
Green Solvents ◽  
Reliable Measurement

A 19F solvatomagnetic comparison of 4-fluorophenol and 4-fluoroanisole yields a more reliable measurement of the hydrogen-bond acceptance of ionic liquids and green solvents than the solvatochromic comparison method.

Effect of hydrogen bond of hydroxyl-functionalized ammonium ionic liquids on cycloaddition of CO2

2015 ◽  
Vol 56 (11) ◽  
pp. 1416-1419 ◽  
Author(s):  
Weiguo Cheng ◽  
Benneng Xiao ◽  
Jian Sun ◽  
Kun Dong ◽  
Peng Zhang ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Ionic Liquids ◽  
Ammonium Ionic Liquids

scholarly journals Hydrogen bond basicity of ionic liquids and molar entropy of hydration of salts as major descriptors in the formation of aqueous biphasic systems

2018 ◽  
Vol 20 (20) ◽  
pp. 14234-14241 ◽  
Author(s):  
Helena Passos ◽  
Teresa B. V. Dinis ◽  
Ana Filipa M. Cláudio ◽  
Mara G. Freire ◽  
João A. P. Coutinho
Keyword(s):  
Hydrogen Bond ◽  
Ionic Liquid ◽  
Ionic Liquids ◽  
Predictive Model ◽  
Aqueous Biphasic Systems ◽  
Molar Entropy ◽  
Liquid Salt ◽  
Hydrogen Bond Basicity ◽  
Aqueous Biphasic ◽  
Biphasic Systems

A predictive model for ionic liquid/salt aqueous biphasic systems’ formation based on the hydrogen bond basicity of ionic liquids and molar entropy of hydration of salts.

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.

scholarly journals Stability of cellulase in ionic liquids: correlations between enzyme activity and COSMO-RS descriptors

2019 ◽  
Vol 9 (1) ◽  
Author(s):  
Jacob Nedergaard Pedersen ◽  
Bianca Pérez ◽  
Zheng Guo
Keyword(s):  
Hydrogen Bond ◽  
Enzyme Activity ◽  
Ionic Liquids ◽  
Bond Energy ◽  
Crucial Role ◽  
Enzymatic Saccharification ◽  
Cellulase Activity ◽  
Cellulose Dissolution ◽  
Ion Size ◽  
Selection Of

AbstractIonic liquids (ILs) are effective in pretreating cellulose for enhanced enzymatic saccharification, however ILs can inactivate cellulases. To guide the selection of ILs, the activity of cellulase was correlated with COSMO-RS calculations and descriptors of ILs including hydrogen bond (H-bond) basicity/acidity, polarity and ion size. Trends were deduced using an anion-series and a cation-series of ionic liquids in aqueous solutions. The activity in the cation-series was best correlated with the size of varied cations, whereas the activity in the anion-series showed a pronounced correlation to H-bond basicity and polarity of different anions. COSMO-RS was further used to predict the solubility of cellulose in ILs, which was correlated with cellulase activity on IL-pretreated cellulose. The best correlations were found between the enzyme activity in the anion-series ILs and the logarithmic activity coefficients, the H-bond energy, H-bond basicity and polarizability, underlining that the anion plays a crucial role in cellulose dissolution.

Insights into hydrogen bond donor promoted fixation of carbon dioxide with epoxides catalyzed by ionic liquids

2015 ◽  
Vol 17 (8) ◽  
pp. 5959-5965 ◽  
Author(s):  
Mengshuai Liu ◽  
Kunqi Gao ◽  
Lin Liang ◽  
Fangxiao Wang ◽  
Lei Shi ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Hydrogen Bond ◽  
Ionic Liquids ◽  
Bond Activation ◽  
Cycloaddition Reaction ◽  
Dft Studies ◽  
Hydrogen Bond Donor ◽  
Fixation Of Carbon Dioxide

Experimental and DFT studies demonstrated that additional EG could cooperate with ILs to facilitate the cycloaddition reactionviahydrogen bond activation.

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